./PaxHeaders/elk-10.4.50000644000000000000000000000013214760372410011516 xustar0030 mtime=1740764424.763413381 30 atime=1740764407.026321297 30 ctime=1740764424.763413381 elk-10.4.5/0000755002504400250440000000000014760372410014160 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/PaxHeaders/src0000644000000000000000000000013114760372377012163 xustar0030 mtime=1740764415.464365104 29 atime=1740764412.96135211 30 ctime=1740764415.464365104 elk-10.4.5/src/0000755002504400250440000000000014760372377014763 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/src/PaxHeaders/eos0000644000000000000000000000013214760372374012747 xustar0030 mtime=1740764412.991352265 30 atime=1740764412.972352167 30 ctime=1740764412.991352265 elk-10.4.5/src/eos/0000755002504400250440000000000014760372374015546 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/src/eos/PaxHeaders/readinput.f900000644000000000000000000000013214760372374015337 xustar0030 mtime=1740764412.974352177 30 atime=1740764412.974352177 30 ctime=1740764412.974352177 elk-10.4.5/src/eos/readinput.f900000644002504400250440000000143114760372374020060 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readinput use modmain implicit none ! local variables integer ipt open(50,file='eos.in',action='READ',status='OLD',form='FORMATTED') read(50,*) cname read(50,*) natoms if (natoms <= 0) then write(*,*) write(*,'("Error(readinput): natoms <= 0 : ",I8)') natoms write(*,*) stop end if read(50,*) etype read(50,*) vplt1,vplt2,nvplt read(50,*) nevpt if (nevpt <= 0) then write(*,*) write(*,'("Error(readinput): nevpt <= 0 : ",I8)') nevpt write(*,*) stop end if allocate(vpt(nevpt),ept(nevpt)) do ipt=1,nevpt read(50,*) vpt(ipt),ept(ipt) end do close(50) end subroutine elk-10.4.5/src/eos/PaxHeaders/eos.f900000644000000000000000000000013214760372374014132 xustar0030 mtime=1740764412.976352187 30 atime=1740764412.976352187 30 ctime=1740764412.976352187 elk-10.4.5/src/eos/eos.f900000644002504400250440000000051214760372374016652 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. program eos use modmain implicit none call readinput call getedata(etype,nparam,ename,pname) call fitdata call output end program elk-10.4.5/src/eos/PaxHeaders/eveos.f900000644000000000000000000000013214760372374014465 xustar0030 mtime=1740764412.978352198 30 atime=1740764412.977352193 30 ctime=1740764412.978352198 elk-10.4.5/src/eos/eveos.f900000644002504400250440000000501514760372374017210 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function eveos(etype,param,v) implicit none ! arguments integer, intent(in) :: etype real(8), intent(in) :: param(*),v ! local variables real(8) v0,e0,b0,b0p,b0pp real(8) t1,t2,t3,t4,t5,t6,t7 eveos=0.d0 select case(etype) case(1) ! Universal equation of state v0=param(1) e0=param(2) b0=param(3) b0p=param(4) if (v0 < 1.d-5) v0=1.d-5 if (abs(b0p-1.d0) < 1.d-5) b0p=b0p+1.d-5 t1=b0*v0 t2=b0p-1.d0 t3=(v/v0)**(1.d0/3.d0) t4=exp(-3.d0/2.d0*t2*(-1.d0+t3)) t5=t2**2 t6=1.d0/t5 eveos=-2.d0*t1*t4*(3.d0*t3*b0p-3.d0*t3+5.d0-3.d0*b0p)*t6+4.d0*t1*t6+e0 case(2) ! Murnaghan equation of state v0=param(1) e0=param(2) b0=param(3) b0p=param(4) if (v0 < 1.d-5) v0=1.d-5 if (abs(b0p) < 1.d-5) b0p=1.d-5 if (abs(b0p-1.d0) < 1.d-5) b0p=b0p+1.d-5 t1=(v0/v)**b0p t2=1.d0/(b0p-1.d0) eveos=b0*(b0p-1.d0+t1)/b0p*t2*v-b0*v0*t2+e0 case(3) ! Birch-Murnaghan third-order equation of state v0=param(1) e0=param(2) b0=param(3) b0p=param(4) if (v0 < 1.d-5) v0=1.d-5 t1=(v0/v)**(1.d0/3.d0) t2=t1**2 t3=t2-1.d0 eveos=9.d0/8.d0*b0*v0*t3**2*(b0p*t3/2.d0-2.d0*t2+3.d0)+e0 case(4) ! Birch-Murnaghan fourth-order equation of state v0=param(1) e0=param(2) b0=param(3) b0p=param(4) b0pp=param(5) if (v0 < 1.d-5) v0=1.d-5 t1=(v0/v)**(1.d0/3.d0) t2=t1**2 t3=t2-1.d0 t4=t3**2/4.d0 t5=b0p**2 eveos=3.d0/8.d0*b0*v0*t4*(9.d0*t4*b0*b0pp+9.d0*t4*t5-63.d0*t4*b0p+143.d0*t4 & +6.d0*b0p*t3-24.d0*t2+36.d0)+e0 case(5) ! Natural strain third-order equation of state v0=param(1) e0=param(2) b0=param(3) b0p=param(4) if (v0 < 1.d-5) v0=1.d-5 t1=b0*v0 t2=log(v0/v) t3=t2**2 t4=t3*t2 eveos=t1*t3/2.d0+t1*t4*b0p/6.d0-t1*t4/3.d0+e0 case(6) ! Natural strain fourth-order equation of state v0=param(1) e0=param(2) b0=param(3) b0p=param(4) b0pp=param(5) if (v0 < 1.d-5) v0=1.d-5 t1=b0*v0 t2=log(v0/v) t3=t2**2 t4=t3**2 t5=b0**2 t6=b0p**2 t7=t3*t2 eveos=t1*t4/8.d0+t5*v0*t4*b0pp/24.d0-t1*t4*b0p/8.d0+t1*t4*t6/24.d0 & +t1*t7*b0p/6.d0-t1*t7/3.d0+t1*t3/2.d0+e0 case(7) ! cubic polynomial v0=param(1) e0=param(2) b0=param(3) b0p=param(4) if (v0 < 1.d-5) v0=1.d-5 t1=v0**2 t2=v0-v t3=t2**2 eveos=(1.d0+b0p)*b0/t1*t3*t2/6.d0+b0/v0*t3/2.d0+e0 case default write(*,*) write(*,'("Error(eveos): etype not defined : ",I4)') etype write(*,*) stop end select end function elk-10.4.5/src/eos/PaxHeaders/pveos.f900000644000000000000000000000013214760372374014500 xustar0030 mtime=1740764412.979352203 30 atime=1740764412.979352203 30 ctime=1740764412.979352203 elk-10.4.5/src/eos/pveos.f900000644002504400250440000000113014760372374017215 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function pveos(etype,param,v) ! pressure-volume equation of state function implicit none ! arguments integer, intent(in) :: etype real(8), intent(in) :: param(*),v ! local variables real(8) vm,vp,pm,pp,dv ! external functions real(8), external :: eveos ! use central differences dv=1.d-3 vm=v-dv vp=v+dv pm=eveos(etype,param,vm) pp=eveos(etype,param,vp) pveos=-(pp-pm)/(2.d0*dv) end function elk-10.4.5/src/eos/PaxHeaders/getedata.f900000644000000000000000000000013214760372374015122 xustar0030 mtime=1740764412.980352208 30 atime=1740764412.980352208 30 ctime=1740764412.980352208 elk-10.4.5/src/eos/getedata.f900000644002504400250440000000352314760372374017647 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getedata(etype,nparam,ename,pname) ! get eos name and number of parameters implicit none ! arguments integer, intent(in) :: etype integer, intent(out) :: nparam character(256), intent(out) :: ename(2),pname(*) select case(etype) case(1) ename(1)="Universal EOS" ename(2)="Vinet P. et al., J. Phys.: Condens. Matter 1, p1941 (1989)" nparam=4 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" case(2) ename(1)="Murnaghan EOS" ename(2)="Murnaghan F. D., Am. J. Math. 49, p235 (1937)" nparam=4 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" case(3) ename(1)="Birch-Murnaghan 3rd-order EOS" ename(2)="Birch F., Phys. Rev. 71, p809 (1947)" nparam=4 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" case(4) ename(1)="Birch-Murnaghan 4th-order EOS" ename(2)="Birch F., Phys. Rev. 71, p809 (1947)" nparam=5 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" pname(5)="B0''" case(5) ename(1)="Natural strain 3rd-order EOS" ename(2)="Poirier J-P. and Tarantola A., Phys. Earth Planet Int. 109, p1 (1998)" nparam=4 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" case(6) ename(1)="Natural strain 4th-order EOS" ename(2)="Poirier J-P. and Tarantola A., Phys. Earth Planet Int. 109, p1 (1998)" nparam=5 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" pname(5)="B0''" case(7) ename(1)="Cubic polynomial in (V-V0)" ename(2)="" nparam=4 pname(1)="V0" pname(2)="E0" pname(3)="B0" pname(4)="B0'" case default write(*,*) write(*,'("Error(getedata): etype not defined : ",I4)') etype write(*,*) stop end select end subroutine elk-10.4.5/src/eos/PaxHeaders/minf_nm.f900000644000000000000000000000013214760372374014767 xustar0030 mtime=1740764412.982352218 30 atime=1740764412.981352213 30 ctime=1740764412.982352218 elk-10.4.5/src/eos/minf_nm.f900000644002504400250440000000365714760372374017524 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst and D. W. H. Rankin. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine minf_nm(n,x,maxit,iter,eps) implicit none ! arguments integer, intent(in) :: n real(8), intent(inout) :: x(n,n+1) integer, intent(in) :: maxit integer, intent(out) :: iter real(8), intent(in) :: eps ! local variables integer i,j,il,iu ! Nelder-Mead parmeters real(8), parameter :: alpha=1.d0,gamma=2.d0 real(8), parameter :: beta=0.5d0,sigma=0.5d0 real(8) fr,fe,fc,sm,t1 ! automatic arrays real(8) f(n+1),xm(n),xr(n),xe(n),xc(n) ! external functions real(8), external :: fmin_nm if (n < 1) then write(*,*) write(*,'("Error(minf_nm): n < 1 : ",I8)') n write(*,*) stop end if ! evaluate the function at each vertex do i=1,n+1 f(i)=fmin_nm(x(:,i)) end do iter=0 10 continue iter=iter+1 if (iter >= maxit) return ! find the lowest and highest vertex il=1 iu=1 do i=2,n+1 if (f(i) < f(il)) il=i if (f(i) > f(iu)) iu=i end do ! check for convergence if ((f(iu)-f(il)) < eps) return ! compute the mean of the n lowest vertices t1=1.d0/dble(n) do i=1,n sm=0.d0 do j=1,iu-1 sm=sm+x(i,j) end do do j=iu+1,n+1 sm=sm+x(i,j) end do xm(i)=t1*sm end do xr(:)=xm(:)+alpha*(xm(:)-x(:,iu)) fr=fmin_nm(xr) if (f(il) > fr) goto 30 if ((f(il) <= fr).and.(fr < f(iu))) then ! reflection x(:,iu)=xr(:) f(iu)=fr goto 10 else goto 40 end if 30 continue xe(:)=xm(:)+gamma*(xr(:)-xm(:)) fe=fmin_nm(xe) if (fr > fe) then ! expansion x(:,iu)=xe(:) f(iu)=fe else ! reflection x(:,iu)=xr(:) f(iu)=fr end if goto 10 40 continue xc(:)=xm(:)+beta*(x(:,iu)-xm(:)) fc=fmin_nm(xc) if (fc < f(iu)) then ! contraction x(:,iu)=xc(:) f(iu)=fc goto 10 end if ! shrinkage do j=1,il-1 x(:,j)=x(:,il)+sigma*(x(:,j)-x(:,il)) f(j)=fmin_nm(x(1,j)) end do do j=il+1,n+1 x(:,j)=x(:,il)+sigma*(x(:,j)-x(:,il)) f(j)=fmin_nm(x(1,j)) end do goto 10 end subroutine elk-10.4.5/src/eos/PaxHeaders/modmain.f900000644000000000000000000000013214760372374014770 xustar0030 mtime=1740764412.983352224 30 atime=1740764412.983352224 30 ctime=1740764412.983352224 elk-10.4.5/src/eos/modmain.f900000644002504400250440000000366714760372374017526 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modmain ! crystal name character(256) cname ! number of atoms integer natoms ! EOS type integer etype ! number of volume points to plot integer nvplt ! volume plot range real(8) vplt1,vplt2 ! number of energy data points to fit integer nevpt ! volume and energy data point sets real(8), allocatable :: vpt(:) real(8), allocatable :: ept(:) ! maximum number of parameters for an EOS integer, parameter :: maxparam=100 ! number of parameters integer nparam ! EOS name character(256) ename(2) ! optimized parameter set real(8) popt(maxparam) ! parameter names character(256) pname(maxparam) !-----------------------------! ! numerical constants ! !-----------------------------! real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: twopi=6.2831853071795864769d0 ! Planck constant in SI units (exact, CODATA 2018) real(8), parameter :: h_si=6.62607015d-34 ! reduced Planck constant in SI units real(8), parameter :: hbar_si=h_si/twopi ! Hartree in SI units (CODATA 2018) real(8), parameter :: ha_si=4.3597447222071d-18 ! Hartree in eV (CODATA 2018) real(8), parameter :: ha_ev=27.211386245988d0 ! Bohr radius in SI units (CODATA 2018) real(8), parameter :: br_si=0.529177210903d-10 ! Bohr radius in Angstroms real(8), parameter :: br_ang=br_si*1.d10 ! electron mass in SI (CODATA 2018) real(8), parameter :: em_si=9.1093837015d-31 ! atomic unit of time in SI real(8), parameter :: t_si=hbar_si/ha_si ! atomic pressure unit in GPa real(8), parameter :: pr_gpa=1.d-9*em_si/(br_si*t_si**2) ! atomic pressure unit in eV/ų real(8), parameter :: pr_eva3=ha_ev/br_ang**3 !---------------------------------! ! miscellaneous variables ! !---------------------------------! ! code version integer version(3) data version /1,5,0/ end module elk-10.4.5/src/eos/PaxHeaders/Makefile0000644000000000000000000000013214760372374014464 xustar0030 mtime=1740764412.984352229 30 atime=1740764412.984352229 30 ctime=1740764412.984352229 elk-10.4.5/src/eos/Makefile0000644002504400250440000000134614760372374017212 0ustar00dewhurstdewhurst00000000000000 include ../../make.inc #------------------------------------------------------------------------------- # Suffix rules #------------------------------------------------------------------------------- .SUFFIXES: .o .f90 .f90.o: $(F90) $(F90_OPTS) -c $< #------------------------------------------------------------------------------- # Source files #------------------------------------------------------------------------------- SRC = modmain.f90 eos.f90 eveos.f90 pveos.f90 readinput.f90 getedata.f90 \ fitdata.f90 output.f90 minf_nm.f90 fmin_nm.f90 OBJ = $(SRC:.f90=.o) EXE = eos eos: $(OBJ) $(F90) $(F90_OPTS) -o $(EXE) $(OBJ) clean: rm -f *.o *.mod *~ fort.* ifc* *.gcno *.OUT gmon.out $(EXE) spaces: ../rmspaces $(SRC) elk-10.4.5/src/eos/PaxHeaders/README0000644000000000000000000000013214760372374013704 xustar0030 mtime=1740764412.986352239 30 atime=1740764412.985352234 30 ctime=1740764412.986352239 elk-10.4.5/src/eos/README0000644002504400250440000000254414760372374016433 0ustar00dewhurstdewhurst00000000000000 +---------------------------+ | EOS Version 1.4.0 | +---------------------------+ Equation of state (EOS) program for fitting energy-volume data. The following variables are set in the file eos.in: cname : name of crystal up to 256 characters natoms : number of atoms in unit cell etype : equation of state type (see below) vplt1, vplt2, nvplt : volume interval over which to plot energy, pressure etc. as well as the number of points in the plot nevpt : number of energy-volume points to be inputted vpt(i) ept(i) : energy-volume points (atomic units) Note that the input units are atomic - Bohr and Hartree (NOT Rydbergs). The equations of state currently implemented are: 1. Universal EOS (Vinet P et al., J. Phys.: Condens. Matter 1, p1941 (1989)) 2. Murnaghan EOS (Murnaghan F D, Am. J. Math. 49, p235 (1937)) 3. Birch-Murnaghan 3rd-order EOS (Birch F, Phys. Rev. 71, p809 (1947)) 4. Birch-Murnaghan 4th-order EOS 5. Natural strain 3rd-order EOS (Poirier J-P and Tarantola A, Phys. Earth Planet Int. 109, p1 (1998)) 6. Natural strain 4th-order EOS 7. Cubic polynomial in (V-V0) -------------------------------------------------------------------------------- J. K. Dewhurst August 2005 elk-10.4.5/src/eos/PaxHeaders/eos.in0000644000000000000000000000013214760372374014142 xustar0030 mtime=1740764412.987352244 30 atime=1740764412.987352244 30 ctime=1740764412.987352244 elk-10.4.5/src/eos/eos.in0000644002504400250440000000063514760372374016670 0ustar00dewhurstdewhurst00000000000000 "Silicon" : cname 2 : natoms 1 : etype 140.0 450.0 1000 : vplt1, vplt2, nvplt 8 : nevpt 165.8207473 -578.0660968 196.8383062 -578.1728409 231.5010189 -578.2305598 270.0113940 -578.2548962 312.5719400 -578.2566194 359.3851654 -578.2453281 410.6535788 -578.2253154 466.5796888 -578.2028836 elk-10.4.5/src/eos/PaxHeaders/fitdata.f900000644000000000000000000000012714760372374014764 xustar0029 mtime=1740764412.98835225 29 atime=1740764412.98835225 29 ctime=1740764412.98835225 elk-10.4.5/src/eos/fitdata.f900000644002504400250440000000172314760372374017505 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine fitdata use modmain implicit none ! local variables integer, parameter :: maxit=1000000 integer i,iter real(8), parameter :: eps=1.d-14 ! automatic arrays real(8) x(nparam,nparam+1) ! initial guess: it is assumed that param(1)=V0, param(2)=E0 and param(3)=B0 x(:,1)=0.d0 x(1,1)=vpt(1) x(2,1)=ept(1) x(3,1)=0.003d0 ! fit V0 and E0 do i=1,nparam x(:,i+1)=x(:,1) end do x(1,2)=x(1,2)+1.d0 x(2,3)=x(2,3)+0.1d0 call minf_nm(nparam,x,maxit,iter,eps) ! fit V0, E0 and B0 do i=1,nparam x(:,i+1)=x(:,1) end do x(1,2)=x(1,2)+1.d0 x(2,3)=x(2,3)+0.1d0 x(3,4)=x(3,4)+0.001d0 call minf_nm(nparam,x,maxit,iter,eps) ! fit everything do i=1,nparam x(:,i+1)=x(:,1) x(i,i+1)=x(i,i+1)+0.1d0 end do call minf_nm(nparam,x,maxit,iter,eps) popt(1:nparam)=x(1:nparam,1) end subroutine elk-10.4.5/src/eos/PaxHeaders/output.f900000644000000000000000000000013014760372374014702 xustar0029 mtime=1740764412.99035226 30 atime=1740764412.989352255 29 ctime=1740764412.99035226 elk-10.4.5/src/eos/output.f900000644002504400250440000000574714760372374017443 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine output use modmain implicit none ! local variables integer ip,ipt,iplt real(8) v ! external functions real(8), external :: eveos,pveos ! output parameters open(60,file='PARAM.OUT') write(60,'(A)') trim(cname) write(60,*) write(60,'(A)') trim(ename(1)) write(60,'(A)') trim(ename(2)) write(60,*) write(60,'("(Default units are atomic: Hartree, Bohr etc.) ")') write(60,*) write(60,'(I4,T25,":",T30,A)') natoms,"number of atoms" write(60,'(I4,T25,":",T30,A)') nparam,"number of parameters" write(60,*) do ip=1,nparam write(60,'(G18.10,T25,":",T30,A)') popt(ip),trim(pname(ip)) end do write(60,*) do ip=1,nparam if (trim(pname(ip)) == "V0") then write(60,'(G18.10,T25,":",T30,A)') popt(ip)*br_ang**3,"V0 (ų)" end if if (trim(pname(ip)) == "E0") then write(60,'(G18.10,T25,":",T30,A)') popt(ip)*ha_ev,"E0 (eV)" end if if (trim(pname(ip)) == "B0") then write(60,'(G18.10,T25,":",T30,A)') popt(ip)*pr_eva3,"B0 (eV/ų)" write(60,'(G18.10,T25,":",T30,A)') popt(ip)*pr_gpa,"B0 (GPa)" end if if (trim(pname(ip)) == "B0''") then write(60,'(G18.10,T25,":",T30,A)') popt(ip)/pr_eva3,"B0'' (ų/eV)" write(60,'(G18.10,T25,":",T30,A)') popt(ip)/pr_gpa,"B0'' (/GPa)" end if end do write(60,*) close(60) ! output energy vs volume per atom at data points open(60,file='EVPAP.OUT') do ipt=1,nevpt write(60,*) vpt(ipt)/dble(natoms),ept(ipt)/dble(natoms) end do close(60) ! output energy vs volume per atom over volume interval open(60,file='EVPAI.OUT') do iplt=1,nvplt v=(vplt2-vplt1)*dble(iplt)/dble(nvplt)+vplt1 write(60,*) v/dble(natoms),eveos(etype,popt,v)/dble(natoms) end do close(60) ! output pressure vs volume per atom at data points open(60,file='PVPAP.OUT') do ipt=1,nevpt write(60,*) vpt(ipt)/dble(natoms),pveos(etype,popt,vpt(ipt))*pr_gpa end do close(60) ! output pressure vs volume per atom over volume interval open(60,file='PVPAI.OUT') do iplt=1,nvplt v=(vplt2-vplt1)*dble(iplt)/dble(nvplt)+vplt1 write(60,*) v/dble(natoms),pveos(etype,popt,v)*pr_gpa end do close(60) ! output enthalpy vs pressure per atom over volume interval open(60,file='HPPAI.OUT') do iplt=1,nvplt v=(vplt2-vplt1)*dble(iplt)/dble(nvplt)+vplt1 write(60,*) pveos(etype,popt,v)*pr_gpa, & (eveos(etype,popt,v)+pveos(etype,popt,v)*v)/dble(natoms) end do close(60) write(*,*) write(*,'("All units are atomic unless otherwise stated")') write(*,'("EOS parameters written to PARAM.OUT")') write(*,'("Energy-volume per atom at data points written to EVPAP.OUT")') write(*,'("Energy-volume per atom over interval written to EVPAI.OUT")') write(*,'("Pressure(GPa)-volume per atom at data points written to PVPAP.OUT")') write(*,'("Pressure(GPa)-volume per atom over interval written to PVPAI.OUT")') write(*,'("Enthalpy-pressure(GPa) per atom over interval written to HPPAI.OUT")') write(*,*) end subroutine elk-10.4.5/src/eos/PaxHeaders/fmin_nm.f900000644000000000000000000000013214760372374014767 xustar0030 mtime=1740764412.991352265 30 atime=1740764412.991352265 30 ctime=1740764412.991352265 elk-10.4.5/src/eos/fmin_nm.f900000644002504400250440000000073514760372374017516 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function fmin_nm(x) use modmain implicit none ! arguments real(8), intent(in) :: x ! local variables integer i real(8) sum ! external functions real(8), external :: eveos sum=0.d0 do i=1,nevpt sum=sum+(eveos(etype,x,vpt(i))-ept(i))**2 end do fmin_nm=sum end function elk-10.4.5/src/PaxHeaders/spacegroup0000644000000000000000000000013214760372375014332 xustar0030 mtime=1740764413.032352478 30 atime=1740764413.003352328 30 ctime=1740764413.032352478 elk-10.4.5/src/spacegroup/0000755002504400250440000000000014760372375017131 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/src/spacegroup/PaxHeaders/spacegroup.in0000644000000000000000000000013214760372375017107 xustar0030 mtime=1740764413.005352338 30 atime=1740764413.005352338 30 ctime=1740764413.005352338 elk-10.4.5/src/spacegroup/spacegroup.in0000644002504400250440000000101714760372375021630 0ustar00dewhurstdewhurst00000000000000 'Bmab' : hrmg 10.0605232 10.0605232 24.972729 : a, b, c 90.0 90.0 90.0 : bc, ac, ab 1 1 1 : ncell .true. : primcell 3 : nspecies 'La' : spsymb 1 : nwpos 0.0000 0.0000 0.3608 : wpos 'Cu' 1 0.0000 0.0000 0.0000 'O' 2 0.2500 0.2500 0.0000 0.0000 0.0000 0.1820 elk-10.4.5/src/spacegroup/PaxHeaders/findprimcell.f900000644000000000000000000000013214760372375017377 xustar0030 mtime=1740764413.007352348 30 atime=1740764413.006352343 30 ctime=1740764413.007352348 elk-10.4.5/src/spacegroup/findprimcell.f900000644002504400250440000000734414760372375022131 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: findprimcell ! !INTERFACE: subroutine findprimcell ! !USES: use modmain ! !DESCRIPTION: ! This routine finds the smallest primitive cell which produces the same ! crystal structure as the conventional cell. This is done by searching ! through all the vectors which connect atomic positions and finding those ! which leave the crystal structure invariant. Of these, the three shortest ! which produce a non-zero unit cell volume are chosen. ! ! !REVISION HISTORY: ! Created April 2007 (JKD) !EOP !BOC implicit none ! local variables integer is,js,ia,ja,ka,na integer i1,i2,i3,i,j,n real(8) v1(3),v2(3),v3(3) real(8) t1,t2 ! allocatable arrays real(8), allocatable :: dp(:) real(8), allocatable :: vp(:,:) do is=1,nspecies do ia=1,natoms(is) ! make sure all atomic coordinates are in [0,1) call r3frac(epslat,atposl(:,ia,is)) ! determine atomic Cartesian coordinates call r3mv(avec,atposl(:,ia,is),atposc(:,ia,is)) end do end do ! find the smallest set of atoms is=1 do js=1,nspecies ! if a species has only one atom the cell must be primitive if (natoms(js) == 1) return if (natoms(js) < natoms(is)) is=js end do n=27*natoms(is) allocate(dp(n),vp(3,n)) ! generate set of possible lattice vectors n=0 do ia=1,natoms(is) v1(:)=atposl(:,ia,is)-atposl(:,1,is) do i1=-1,1 v2(1)=v1(1)+dble(i1) do i2=-1,1 v2(2)=v1(2)+dble(i2) do i3=-1,1 v2(3)=v1(3)+dble(i3) t1=abs(v2(1))+abs(v2(2))+abs(v2(3)) if (t1 < epslat) goto 20 ! check if vector v2 leaves conventional cell invariant do js=1,nspecies do ja=1,natoms(js) v3(:)=atposl(:,ja,js)+v2(:) call r3frac(epslat,v3) do ka=1,natoms(js) ! check both positions and magnetic fields are the same t1=sum(abs(atposl(:,ka,js)-v3(:))) t2=sum(abs(bfcmt0(:,ja,js)-bfcmt0(:,ka,js))) if ((t1 < epslat).and.(t2 < epslat)) goto 10 end do ! atom ja has no equivalent under translation by v2 goto 20 10 continue end do end do ! cell invariant under translation by v2, so add to list n=n+1 call r3mv(avec,v2,vp(:,n)) dp(n)=sqrt(vp(1,n)**2+vp(2,n)**2+vp(3,n)**2) 20 continue end do end do end do end do if (n == 0) then write(*,*) write(*,'("Error(findprimcell): cannot find any lattice vectors")') write(*,*) stop end if ! find the shortest lattice vector j=1 t1=1.d8 do i=1,n if (dp(i) < t1+epslat) then j=i t1=dp(i) end if end do avec(:,1)=vp(:,j) ! find the next shortest lattice vector not parallel to the first j=1 t1=1.d8 do i=1,n call r3cross(avec(:,1),vp(:,i),v1) t2=sqrt(v1(1)**2+v1(2)**2+v1(3)**2) if (t2 > epslat) then if (dp(i) < t1+epslat) then j=i t1=dp(i) end if end if end do avec(:,2)=vp(:,j) ! find the next shortest lattice vector which gives non-zero unit cell volume call r3cross(avec(:,1),avec(:,2),v1) j=1 t1=1.d8 do i=1,n t2=dot_product(vp(:,i),v1(:)) if (abs(t2) > epslat) then if (dp(i) < t1+epslat) then j=i t1=dp(i) end if end if end do avec(:,3)=vp(:,j) call r3minv(avec,ainv) ! remove redundant atoms do is=1,nspecies na=0 do ia=1,natoms(is) call r3mv(ainv,atposc(:,ia,is),v1) call r3frac(epslat,v1) do ja=1,na t1=sum(abs(atposl(:,ja,is)-v1(:))) if (t1 < epslat) goto 30 end do na=na+1 atposl(:,na,is)=v1(:) call r3mv(avec,atposl(:,na,is),atposc(:,na,is)) bfcmt0(:,na,is)=bfcmt0(:,ia,is) 30 continue end do natoms(is)=na end do deallocate(dp,vp) return end subroutine !EOC elk-10.4.5/src/spacegroup/PaxHeaders/gengroup.f900000644000000000000000000000013214760372375016555 xustar0030 mtime=1740764413.008352354 30 atime=1740764413.008352354 30 ctime=1740764413.008352354 elk-10.4.5/src/spacegroup/gengroup.f900000644002504400250440000000331614760372375021302 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengroup(ngen,srgen,stgen,ngrp,srgrp,stgrp) implicit none ! arguments integer, intent(in) :: ngen real(8), intent(in) :: srgen(3,3,ngen) real(8), intent(in) :: stgen(3,ngen) integer, intent(out) :: ngrp real(8), intent(out) :: srgrp(3,3,192) real(8), intent(out) :: stgrp(3,192) ! local variables integer i,j,k real(8), parameter :: eps=1.d-6 real(8) sr(3,3),st(3) ! external functions logical seitzeq external seitzeq ! store the identity ngrp=1 srgrp(1,1,1)=1.d0; srgrp(1,2,1)=0.d0; srgrp(1,3,1)=0.d0 srgrp(2,1,1)=0.d0; srgrp(2,2,1)=1.d0; srgrp(2,3,1)=0.d0 srgrp(3,1,1)=0.d0; srgrp(3,2,1)=0.d0; srgrp(3,3,1)=1.d0 stgrp(:,1)=0.d0 10 continue ! right multiply by the generators do i=1,ngen do j=1,ngrp call seitzmul(eps,srgrp(:,:,j),stgrp(:,j),srgen(:,:,i),stgen(:,i),sr,st) ! check if the new element already exists do k=1,ngrp if (seitzeq(eps,srgrp(:,:,k),stgrp(:,k),sr,st)) goto 20 end do goto 40 20 continue end do end do ! left multiply by the generators do i=1,ngen do j=1,ngrp call seitzmul(eps,srgen(:,:,i),stgen(:,i),srgrp(:,:,j),stgrp(:,j),sr,st) ! check if the new element already exists do k=1,ngrp if (seitzeq(eps,srgrp(:,:,k),stgrp(:,k),sr,st)) goto 30 end do goto 40 30 continue end do end do ! all elements accounted for return 40 continue ! add new element ngrp=ngrp+1 if (ngrp > 192) then write(*,*) write(*,'("Error(gengroup): more than 192 group elements")') write(*,*) stop end if srgrp(:,:,ngrp)=sr(:,:) stgrp(:,ngrp)=st(:) goto 10 return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/main.f900000644000000000000000000000013214760372375015653 xustar0030 mtime=1740764413.010352364 30 atime=1740764413.009352359 30 ctime=1740764413.010352364 elk-10.4.5/src/spacegroup/main.f900000644002504400250440000013267614760372375020414 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. program main implicit none ! read the input parameters from spacegroup.in call readinput ! generate the lattice and atomic basis call gencrystal ! write the structural data to GEOMETRY.OUT call writegeom ! write the XCrySDen and V_Sim files for plotting call geomplot stop end program !BOI ! !TITLE: {\huge{\sc The Spacegroup Manual}}\\ \Large{\sc Version 1.2.1} ! !AUTHORS: {\sc J. K. Dewhurst, S. Sharma and L. Nordstr\"{o}m} ! !AFFILIATION: ! !INTRODUCTION: Introduction ! Spacegroup is a utility which produces crystal geometry for use with the Elk ! code, from the space group defined by its Hermann-Mauguin symbol and lattice ! vector lengths and angles. Spacegroup recognises all 230 space groups in ! various coordinate settings giving a total of 530 possible symbols, which are ! tabulated below. The code also provides output compatible with the XCrysDen or ! V\_Sim packages for visualisation of the crystal structure. ! \section{Usage} ! Only one input file, {\tt spacegroup.in}, is required. The structure of this ! file is illustrated by the following example for the high $T_c$ superconductor ! La$_2$CuO$_4$: ! \begin{verbatim} ! 'Bmab' : hrmg ! 10.0605232 10.0605232 24.972729 : a, b, c ! 90.0 90.0 90.0 : bc, ac, ab ! 1 1 1 : ncell ! .true. : primcell ! 3 : nspecies ! 'La' : spsymb ! 1 : nwpos ! 0.0000 0.0000 0.3608 : wpos ! 'Cu' ! 1 ! 0.0000 0.0000 0.0000 ! 'O' ! 2 ! 0.2500 0.2500 0.0000 ! 0.0000 0.0000 0.1820 ! \end{verbatim} ! The input parameters are defined as follows: ! \vskip 6pt ! {\tt hrmg}\\ ! The Hermann-Mauguin symbol of a space group listed in the table below. ! (case-sensitive) ! \vskip 6pt ! {\tt a}, {\tt b}, {\tt c}\\ ! Lattice vector lengths in Bohr (i.e. atomic units, {\bf NOT} \AA ngstroms). ! \vskip 6pt ! {\tt bc}, {\tt ac}, {\tt ab}\\ ! Angles in degrees between lattice vectors ${\bf b}$ and ${\bf c}$ ($\alpha$); ! ${\bf a}$ and ${\bf c}$ ($\beta$); and ${\bf a}$ and ${\bf b}$ ($\gamma$). ! \vskip 6pt ! {\tt ncell}\\ ! The number of unit cells required in each direction. ! \vskip 6pt ! {\tt primcell}\\ ! Set to {\tt .true.} if the primitive unit cell should be found. ! \vskip 6pt ! {\tt nspecies}\\ ! Number of atomic species. ! \vskip 6pt ! {\tt spsymb}\\ ! The atomic species symbol. ! \vskip 6pt ! {\tt nwpos}\\ ! The number of Wyckoff positional coordinates. ! \vskip 6pt ! {\tt wpos}\\ ! Wyckoff positional coordinates in fractions of the lattice vectors. ! \vskip 6pt ! Note that {\tt nwpos} and {\tt wpos} are repeated as many times as there are ! species. After creating the input file, the {\tt spacegroup} command is run ! and the files {\tt GEOMETRY.OUT} and {\tt crystal.xsf} should be produced. ! The {\tt GEOMETRY.OUT} file can simply be appended to an {\tt elk.in} file. If ! XCrysDen is available, then use the command ! \vskip 6pt ! \hskip 24pt {\tt xcrysden --xsf crystal.xsf} ! \vskip 6pt ! to render the unit cell. ! \section{Table of space group symbols} ! We acknowledge Ralf W. Grosse-Kunstleve ({\tt http://cci.lbl.gov/sginfo/}) ! for the following table which associates space group numbers, Sch\"{o}nflies ! symbols, Hermann-Mauguin symbols, and Hall symbols. ! \newpage ! \begin{center} ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 1 & C$_{1}^{1}$ & P1 & P 1 \\ ! 2 & C$_{i}^{1}$ & P-1 & -P 1 \\ ! 3:b & C$_{2}^{1}$ & P2:b = P121 & P 2y \\ ! 3:c & C$_{2}^{1}$ & P2:c = P112 & P 2 \\ ! 3:a & C$_{2}^{1}$ & P2:a = P211 & P 2x \\ ! 4:b & C$_{2}^{2}$ & P21:b = P1211 & P 2yb \\ ! 4:c & C$_{2}^{2}$ & P21:c = P1121 & P 2c \\ ! 4:a & C$_{2}^{2}$ & P21:a = P2111 & P 2xa \\ ! 5:b1 & C$_{2}^{3}$ & C2:b1 = C121 & C 2y \\ ! 5:b2 & C$_{2}^{3}$ & C2:b2 = A121 & A 2y \\ ! 5:b3 & C$_{2}^{3}$ & C2:b3 = I121 & I 2y \\ ! 5:c1 & C$_{2}^{3}$ & C2:c1 = A112 & A 2 \\ ! 5:c2 & C$_{2}^{3}$ & C2:c2 = B112 = B2 & B 2 \\ ! 5:c3 & C$_{2}^{3}$ & C2:c3 = I112 & I 2 \\ ! 5:a1 & C$_{2}^{3}$ & C2:a1 = B211 & B 2x \\ ! 5:a2 & C$_{2}^{3}$ & C2:a2 = C211 & C 2x \\ ! 5:a3 & C$_{2}^{3}$ & C2:a3 = I211 & I 2x \\ ! 6:b & C$_{s}^{1}$ & Pm:b = P1m1 & P -2y \\ ! 6:c & C$_{s}^{1}$ & Pm:c = P11m & P -2 \\ ! 6:a & C$_{s}^{1}$ & Pm:a = Pm11 & P -2x \\ ! 7:b1 & C$_{s}^{2}$ & Pc:b1 = P1c1 & P -2yc \\ ! 7:b2 & C$_{s}^{2}$ & Pc:b2 = P1n1 & P -2yac \\ ! 7:b3 & C$_{s}^{2}$ & Pc:b3 = P1a1 & P -2ya \\ ! 7:c1 & C$_{s}^{2}$ & Pc:c1 = P11a & P -2a \\ ! 7:c2 & C$_{s}^{2}$ & Pc:c2 = P11n & P -2ab \\ ! 7:c3 & C$_{s}^{2}$ & Pc:c3 = P11b = Pb & P -2b \\ ! 7:a1 & C$_{s}^{2}$ & Pc:a1 = Pb11 & P -2xb \\ ! 7:a2 & C$_{s}^{2}$ & Pc:a2 = Pn11 & P -2xbc \\ ! 7:a3 & C$_{s}^{2}$ & Pc:a3 = Pc11 & P -2xc \\ ! 8:b1 & C$_{s}^{3}$ & Cm:b1 = C1m1 & C -2y \\ ! 8:b2 & C$_{s}^{3}$ & Cm:b2 = A1m1 & A -2y \\ ! 8:b3 & C$_{s}^{3}$ & Cm:b3 = I1m1 & I -2y \\ ! 8:c1 & C$_{s}^{3}$ & Cm:c1 = A11m & A -2 \\ ! 8:c2 & C$_{s}^{3}$ & Cm:c2 = B11m = Bm & B -2 \\ ! 8:c3 & C$_{s}^{3}$ & Cm:c3 = I11m & I -2 \\ ! 8:a1 & C$_{s}^{3}$ & Cm:a1 = Bm11 & B -2x \\ ! 8:a2 & C$_{s}^{3}$ & Cm:a2 = Cm11 & C -2x \\ ! 8:a3 & C$_{s}^{3}$ & Cm:a3 = Im11 & I -2x \\ ! 9:b1 & C$_{s}^{4}$ & Cc:b1 = C1c1 & C -2yc \\ ! 9:b2 & C$_{s}^{4}$ & Cc:b2 = A1n1 & A -2yac \\ ! 9:b3 & C$_{s}^{4}$ & Cc:b3 = I1a1 & I -2ya \\ ! 9:-b1 & C$_{s}^{4}$ & Cc:-b1 = A1a1 & A -2ya \\ ! 9:-b2 & C$_{s}^{4}$ & Cc:-b2 = C1n1 & C -2ybc \\ ! 9:-b3 & C$_{s}^{4}$ & Cc:-b3 = I1c1 & I -2yc \\ ! 9:c1 & C$_{s}^{4}$ & Cc:c1 = A11a & A -2a \\ ! 9:c2 & C$_{s}^{4}$ & Cc:c2 = B11n & B -2bc \\ ! 9:c3 & C$_{s}^{4}$ & Cc:c3 = I11b & I -2b \\ ! 9:-c1 & C$_{s}^{4}$ & Cc:-c1 = B11b = Bb & B -2b \\ ! 9:-c2 & C$_{s}^{4}$ & Cc:-c2 = A11n & A -2ac \\ ! 9:-c3 & C$_{s}^{4}$ & Cc:-c3 = I11a & I -2a \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 9:a1 & C$_{s}^{4}$ & Cc:a1 = Bb11 & B -2xb \\ ! 9:a2 & C$_{s}^{4}$ & Cc:a2 = Cn11 & C -2xbc \\ ! 9:a3 & C$_{s}^{4}$ & Cc:a3 = Ic11 & I -2xc \\ ! 9:-a1 & C$_{s}^{4}$ & Cc:-a1 = Cc11 & C -2xc \\ ! 9:-a2 & C$_{s}^{4}$ & Cc:-a2 = Bn11 & B -2xbc \\ ! 9:-a3 & C$_{s}^{4}$ & Cc:-a3 = Ib11 & I -2xb \\ ! 10:b & C$_{2h}^{1}$ & P2/m:b = P12/m1 & -P 2y \\ ! 10:c & C$_{2h}^{1}$ & P2/m:c = P112/m & -P 2 \\ ! 10:a & C$_{2h}^{1}$ & P2/m:a = P2/m11 & -P 2x \\ ! 11:b & C$_{2h}^{2}$ & P21/m:b = P121/m1 & -P 2yb \\ ! 11:c & C$_{2h}^{2}$ & P21/m:c = P1121/m & -P 2c \\ ! 11:a & C$_{2h}^{2}$ & P21/m:a = P21/m11 & -P 2xa \\ ! 12:b1 & C$_{2h}^{3}$ & C2/m:b1 = C12/m1 & -C 2y \\ ! 12:b2 & C$_{2h}^{3}$ & C2/m:b2 = A12/m1 & -A 2y \\ ! 12:b3 & C$_{2h}^{3}$ & C2/m:b3 = I12/m1 & -I 2y \\ ! 12:c1 & C$_{2h}^{3}$ & C2/m:c1 = A112/m & -A 2 \\ ! 12:c2 & C$_{2h}^{3}$ & C2/m:c2 = B112/m = B2/m & -B 2 \\ ! 12:c3 & C$_{2h}^{3}$ & C2/m:c3 = I112/m & -I 2 \\ ! 12:a1 & C$_{2h}^{3}$ & C2/m:a1 = B2/m11 & -B 2x \\ ! 12:a2 & C$_{2h}^{3}$ & C2/m:a2 = C2/m11 & -C 2x \\ ! 12:a3 & C$_{2h}^{3}$ & C2/m:a3 = I2/m11 & -I 2x \\ ! 13:b1 & C$_{2h}^{4}$ & P2/c:b1 = P12/c1 & -P 2yc \\ ! 13:b2 & C$_{2h}^{4}$ & P2/c:b2 = P12/n1 & -P 2yac \\ ! 13:b3 & C$_{2h}^{4}$ & P2/c:b3 = P12/a1 & -P 2ya \\ ! 13:c1 & C$_{2h}^{4}$ & P2/c:c1 = P112/a & -P 2a \\ ! 13:c2 & C$_{2h}^{4}$ & P2/c:c2 = P112/n & -P 2ab \\ ! 13:c3 & C$_{2h}^{4}$ & P2/c:c3 = P112/b = P2/b & -P 2b \\ ! 13:a1 & C$_{2h}^{4}$ & P2/c:a1 = P2/b11 & -P 2xb \\ ! 13:a2 & C$_{2h}^{4}$ & P2/c:a2 = P2/n11 & -P 2xbc \\ ! 13:a3 & C$_{2h}^{4}$ & P2/c:a3 = P2/c11 & -P 2xc \\ ! 14:b1 & C$_{2h}^{5}$ & P21/c:b1 = P121/c1 & -P 2ybc \\ ! 14:b2 & C$_{2h}^{5}$ & P21/c:b2 = P121/n1 & -P 2yn \\ ! 14:b3 & C$_{2h}^{5}$ & P21/c:b3 = P121/a1 & -P 2yab \\ ! 14:c1 & C$_{2h}^{5}$ & P21/c:c1 = P1121/a & -P 2ac \\ ! 14:c2 & C$_{2h}^{5}$ & P21/c:c2 = P1121/n & -P 2n \\ ! 14:c3 & C$_{2h}^{5}$ & P21/c:c3 = P1121/b = P21/b & -P 2bc \\ ! 14:a1 & C$_{2h}^{5}$ & P21/c:a1 = P21/b11 & -P 2xab \\ ! 14:a2 & C$_{2h}^{5}$ & P21/c:a2 = P21/n11 & -P 2xn \\ ! 14:a3 & C$_{2h}^{5}$ & P21/c:a3 = P21/c11 & -P 2xac \\ ! 15:b1 & C$_{2h}^{6}$ & C2/c:b1 = C12/c1 & -C 2yc \\ ! 15:b2 & C$_{2h}^{6}$ & C2/c:b2 = A12/n1 & -A 2yac \\ ! 15:b3 & C$_{2h}^{6}$ & C2/c:b3 = I12/a1 & -I 2ya \\ ! 15:-b1 & C$_{2h}^{6}$ & C2/c:-b1 = A12/a1 & -A 2ya \\ ! 15:-b2 & C$_{2h}^{6}$ & C2/c:-b2 = C12/n1 & -C 2ybc \\ ! 15:-b3 & C$_{2h}^{6}$ & C2/c:-b3 = I12/c1 & -I 2yc \\ ! 15:c1 & C$_{2h}^{6}$ & C2/c:c1 = A112/a & -A 2a \\ ! 15:c2 & C$_{2h}^{6}$ & C2/c:c2 = B112/n & -B 2bc \\ ! 15:c3 & C$_{2h}^{6}$ & C2/c:c3 = I112/b & -I 2b \\ ! 15:-c1 & C$_{2h}^{6}$ & C2/c:-c1 = B112/b = B2/b & -B 2b \\ ! 15:-c2 & C$_{2h}^{6}$ & C2/c:-c2 = A112/n & -A 2ac \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 15:-c3 & C$_{2h}^{6}$ & C2/c:-c3 = I112/a & -I 2a \\ ! 15:a1 & C$_{2h}^{6}$ & C2/c:a1 = B2/b11 & -B 2xb \\ ! 15:a2 & C$_{2h}^{6}$ & C2/c:a2 = C2/n11 & -C 2xbc \\ ! 15:a3 & C$_{2h}^{6}$ & C2/c:a3 = I2/c11 & -I 2xc \\ ! 15:-a1 & C$_{2h}^{6}$ & C2/c:-a1 = C2/c11 & -C 2xc \\ ! 15:-a2 & C$_{2h}^{6}$ & C2/c:-a2 = B2/n11 & -B 2xbc \\ ! 15:-a3 & C$_{2h}^{6}$ & C2/c:-a3 = I2/b11 & -I 2xb \\ ! 16 & D$_{2}^{1}$ & P222 & P 2 2 \\ ! 17 & D$_{2}^{2}$ & P2221 & P 2c 2 \\ ! 17:cab & D$_{2}^{2}$ & P2122 & P 2a 2a \\ ! 17:bca & D$_{2}^{2}$ & P2212 & P 2 2b \\ ! 18 & D$_{2}^{3}$ & P21212 & P 2 2ab \\ ! 18:cab & D$_{2}^{3}$ & P22121 & P 2bc 2 \\ ! 18:bca & D$_{2}^{3}$ & P21221 & P 2ac 2ac \\ ! 19 & D$_{2}^{4}$ & P212121 & P 2ac 2ab \\ ! 20 & D$_{2}^{5}$ & C2221 & C 2c 2 \\ ! 20:cab & D$_{2}^{5}$ & A2122 & A 2a 2a \\ ! 20:bca & D$_{2}^{5}$ & B2212 & B 2 2b \\ ! 21 & D$_{2}^{6}$ & C222 & C 2 2 \\ ! 21:cab & D$_{2}^{6}$ & A222 & A 2 2 \\ ! 21:bca & D$_{2}^{6}$ & B222 & B 2 2 \\ ! 22 & D$_{2}^{7}$ & F222 & F 2 2 \\ ! 23 & D$_{2}^{8}$ & I222 & I 2 2 \\ ! 24 & D$_{2}^{9}$ & I212121 & I 2b 2c \\ ! 25 & C$_{2v}^{1}$ & Pmm2 & P 2 -2 \\ ! 25:cab & C$_{2v}^{1}$ & P2mm & P -2 2 \\ ! 25:bca & C$_{2v}^{1}$ & Pm2m & P -2 -2 \\ ! 26 & C$_{2v}^{2}$ & Pmc21 & P 2c -2 \\ ! 26:ba-c & C$_{2v}^{2}$ & Pcm21 & P 2c -2c \\ ! 26:cab & C$_{2v}^{2}$ & P21ma & P -2a 2a \\ ! 26:-cba & C$_{2v}^{2}$ & P21am & P -2 2a \\ ! 26:bca & C$_{2v}^{2}$ & Pb21m & P -2 -2b \\ ! 26:a-cb & C$_{2v}^{2}$ & Pm21b & P -2b -2 \\ ! 27 & C$_{2v}^{3}$ & Pcc2 & P 2 -2c \\ ! 27:cab & C$_{2v}^{3}$ & P2aa & P -2a 2 \\ ! 27:bca & C$_{2v}^{3}$ & Pb2b & P -2b -2b \\ ! 28 & C$_{2v}^{4}$ & Pma2 & P 2 -2a \\ ! 28:ba-c & C$_{2v}^{4}$ & Pbm2 & P 2 -2b \\ ! 28:cab & C$_{2v}^{4}$ & P2mb & P -2b 2 \\ ! 28:-cba & C$_{2v}^{4}$ & P2cm & P -2c 2 \\ ! 28:bca & C$_{2v}^{4}$ & Pc2m & P -2c -2c \\ ! 28:a-cb & C$_{2v}^{4}$ & Pm2a & P -2a -2a \\ ! 29 & C$_{2v}^{5}$ & Pca21 & P 2c -2ac \\ ! 29:ba-c & C$_{2v}^{5}$ & Pbc21 & P 2c -2b \\ ! 29:cab & C$_{2v}^{5}$ & P21ab & P -2b 2a \\ ! 29:-cba & C$_{2v}^{5}$ & P21ca & P -2ac 2a \\ ! 29:bca & C$_{2v}^{5}$ & Pc21b & P -2bc -2c \\ ! 29:a-cb & C$_{2v}^{5}$ & Pb21a & P -2a -2ab \\ ! 30 & C$_{2v}^{6}$ & Pnc2 & P 2 -2bc \\ ! 30:ba-c & C$_{2v}^{6}$ & Pcn2 & P 2 -2ac \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 30:cab & C$_{2v}^{6}$ & P2na & P -2ac 2 \\ ! 30:-cba & C$_{2v}^{6}$ & P2an & P -2ab 2 \\ ! 30:bca & C$_{2v}^{6}$ & Pb2n & P -2ab -2ab \\ ! 30:a-cb & C$_{2v}^{6}$ & Pn2b & P -2bc -2bc \\ ! 31 & C$_{2v}^{7}$ & Pmn21 & P 2ac -2 \\ ! 31:ba-c & C$_{2v}^{7}$ & Pnm21 & P 2bc -2bc \\ ! 31:cab & C$_{2v}^{7}$ & P21mn & P -2ab 2ab \\ ! 31:-cba & C$_{2v}^{7}$ & P21nm & P -2 2ac \\ ! 31:bca & C$_{2v}^{7}$ & Pn21m & P -2 -2bc \\ ! 31:a-cb & C$_{2v}^{7}$ & Pm21n & P -2ab -2 \\ ! 32 & C$_{2v}^{8}$ & Pba2 & P 2 -2ab \\ ! 32:cab & C$_{2v}^{8}$ & P2cb & P -2bc 2 \\ ! 32:bca & C$_{2v}^{8}$ & Pc2a & P -2ac -2ac \\ ! 33 & C$_{2v}^{9}$ & Pna21 & P 2c -2n \\ ! 33:ba-c & C$_{2v}^{9}$ & Pbn21 & P 2c -2ab \\ ! 33:cab & C$_{2v}^{9}$ & P21nb & P -2bc 2a \\ ! 33:-cba & C$_{2v}^{9}$ & P21cn & P -2n 2a \\ ! 33:bca & C$_{2v}^{9}$ & Pc21n & P -2n -2ac \\ ! 33:a-cb & C$_{2v}^{9}$ & Pn21a & P -2ac -2n \\ ! 34 & C$_{2v}^{10}$ & Pnn2 & P 2 -2n \\ ! 34:cab & C$_{2v}^{10}$ & P2nn & P -2n 2 \\ ! 34:bca & C$_{2v}^{10}$ & Pn2n & P -2n -2n \\ ! 35 & C$_{2v}^{11}$ & Cmm2 & C 2 -2 \\ ! 35:cab & C$_{2v}^{11}$ & A2mm & A -2 2 \\ ! 35:bca & C$_{2v}^{11}$ & Bm2m & B -2 -2 \\ ! 36 & C$_{2v}^{12}$ & Cmc21 & C 2c -2 \\ ! 36:ba-c & C$_{2v}^{12}$ & Ccm21 & C 2c -2c \\ ! 36:cab & C$_{2v}^{12}$ & A21ma & A -2a 2a \\ ! 36:-cba & C$_{2v}^{12}$ & A21am & A -2 2a \\ ! 36:bca & C$_{2v}^{12}$ & Bb21m & B -2 -2b \\ ! 36:a-cb & C$_{2v}^{12}$ & Bm21b & B -2b -2 \\ ! 37 & C$_{2v}^{13}$ & Ccc2 & C 2 -2c \\ ! 37:cab & C$_{2v}^{13}$ & A2aa & A -2a 2 \\ ! 37:bca & C$_{2v}^{13}$ & Bb2b & B -2b -2b \\ ! 38 & C$_{2v}^{14}$ & Amm2 & A 2 -2 \\ ! 38:ba-c & C$_{2v}^{14}$ & Bmm2 & B 2 -2 \\ ! 38:cab & C$_{2v}^{14}$ & B2mm & B -2 2 \\ ! 38:-cba & C$_{2v}^{14}$ & C2mm & C -2 2 \\ ! 38:bca & C$_{2v}^{14}$ & Cm2m & C -2 -2 \\ ! 38:a-cb & C$_{2v}^{14}$ & Am2m & A -2 -2 \\ ! 39 & C$_{2v}^{15}$ & Abm2 & A 2 -2c \\ ! 39:ba-c & C$_{2v}^{15}$ & Bma2 & B 2 -2c \\ ! 39:cab & C$_{2v}^{15}$ & B2cm & B -2c 2 \\ ! 39:-cba & C$_{2v}^{15}$ & C2mb & C -2b 2 \\ ! 39:bca & C$_{2v}^{15}$ & Cm2a & C -2b -2b \\ ! 39:a-cb & C$_{2v}^{15}$ & Ac2m & A -2c -2c \\ ! 40 & C$_{2v}^{16}$ & Ama2 & A 2 -2a \\ ! 40:ba-c & C$_{2v}^{16}$ & Bbm2 & B 2 -2b \\ ! 40:cab & C$_{2v}^{16}$ & B2mb & B -2b 2 \\ ! 40:-cba & C$_{2v}^{16}$ & C2cm & C -2c 2 \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 40:bca & C$_{2v}^{16}$ & Cc2m & C -2c -2c \\ ! 40:a-cb & C$_{2v}^{16}$ & Am2a & A -2a -2a \\ ! 41 & C$_{2v}^{17}$ & Aba2 & A 2 -2ac \\ ! 41:ba-c & C$_{2v}^{17}$ & Bba2 & B 2 -2bc \\ ! 41:cab & C$_{2v}^{17}$ & B2cb & B -2bc 2 \\ ! 41:-cba & C$_{2v}^{17}$ & C2cb & C -2bc 2 \\ ! 41:bca & C$_{2v}^{17}$ & Cc2a & C -2bc -2bc \\ ! 41:a-cb & C$_{2v}^{17}$ & Ac2a & A -2ac -2ac \\ ! 42 & C$_{2v}^{18}$ & Fmm2 & F 2 -2 \\ ! 42:cab & C$_{2v}^{18}$ & F2mm & F -2 2 \\ ! 42:bca & C$_{2v}^{18}$ & Fm2m & F -2 -2 \\ ! 43 & C$_{2v}^{19}$ & Fdd2 & F 2 -2d \\ ! 43:cab & C$_{2v}^{19}$ & F2dd & F -2d 2 \\ ! 43:bca & C$_{2v}^{19}$ & Fd2d & F -2d -2d \\ ! 44 & C$_{2v}^{20}$ & Imm2 & I 2 -2 \\ ! 44:cab & C$_{2v}^{20}$ & I2mm & I -2 2 \\ ! 44:bca & C$_{2v}^{20}$ & Im2m & I -2 -2 \\ ! 45 & C$_{2v}^{21}$ & Iba2 & I 2 -2c \\ ! 45:cab & C$_{2v}^{21}$ & I2cb & I -2a 2 \\ ! 45:bca & C$_{2v}^{21}$ & Ic2a & I -2b -2b \\ ! 46 & C$_{2v}^{22}$ & Ima2 & I 2 -2a \\ ! 46:ba-c & C$_{2v}^{22}$ & Ibm2 & I 2 -2b \\ ! 46:cab & C$_{2v}^{22}$ & I2mb & I -2b 2 \\ ! 46:-cba & C$_{2v}^{22}$ & I2cm & I -2c 2 \\ ! 46:bca & C$_{2v}^{22}$ & Ic2m & I -2c -2c \\ ! 46:a-cb & C$_{2v}^{22}$ & Im2a & I -2a -2a \\ ! 47 & D$_{2h}^{1}$ & Pmmm & -P 2 2 \\ ! 48:1 & D$_{2h}^{2}$ & Pnnn:1 & P 2 2 -1n \\ ! 48:2 & D$_{2h}^{2}$ & Pnnn:2 & -P 2ab 2bc \\ ! 49 & D$_{2h}^{3}$ & Pccm & -P 2 2c \\ ! 49:cab & D$_{2h}^{3}$ & Pmaa & -P 2a 2 \\ ! 49:bca & D$_{2h}^{3}$ & Pbmb & -P 2b 2b \\ ! 50:1 & D$_{2h}^{4}$ & Pban:1 & P 2 2 -1ab \\ ! 50:2 & D$_{2h}^{4}$ & Pban:2 & -P 2ab 2b \\ ! 50:1cab & D$_{2h}^{4}$ & Pncb:1 & P 2 2 -1bc \\ ! 50:2cab & D$_{2h}^{4}$ & Pncb:2 & -P 2b 2bc \\ ! 50:1bca & D$_{2h}^{4}$ & Pcna:1 & P 2 2 -1ac \\ ! 50:2bca & D$_{2h}^{4}$ & Pcna:2 & -P 2a 2c \\ ! 51 & D$_{2h}^{5}$ & Pmma & -P 2a 2a \\ ! 51:ba-c & D$_{2h}^{5}$ & Pmmb & -P 2b 2 \\ ! 51:cab & D$_{2h}^{5}$ & Pbmm & -P 2 2b \\ ! 51:-cba & D$_{2h}^{5}$ & Pcmm & -P 2c 2c \\ ! 51:bca & D$_{2h}^{5}$ & Pmcm & -P 2c 2 \\ ! 51:a-cb & D$_{2h}^{5}$ & Pmam & -P 2 2a \\ ! 52 & D$_{2h}^{6}$ & Pnna & -P 2a 2bc \\ ! 52:ba-c & D$_{2h}^{6}$ & Pnnb & -P 2b 2n \\ ! 52:cab & D$_{2h}^{6}$ & Pbnn & -P 2n 2b \\ ! 52:-cba & D$_{2h}^{6}$ & Pcnn & -P 2ab 2c \\ ! 52:bca & D$_{2h}^{6}$ & Pncn & -P 2ab 2n \\ ! 52:a-cb & D$_{2h}^{6}$ & Pnan & -P 2n 2bc \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 53 & D$_{2h}^{7}$ & Pmna & -P 2ac 2 \\ ! 53:ba-c & D$_{2h}^{7}$ & Pnmb & -P 2bc 2bc \\ ! 53:cab & D$_{2h}^{7}$ & Pbmn & -P 2ab 2ab \\ ! 53:-cba & D$_{2h}^{7}$ & Pcnm & -P 2 2ac \\ ! 53:bca & D$_{2h}^{7}$ & Pncm & -P 2 2bc \\ ! 53:a-cb & D$_{2h}^{7}$ & Pman & -P 2ab 2 \\ ! 54 & D$_{2h}^{8}$ & Pcca & -P 2a 2ac \\ ! 54:ba-c & D$_{2h}^{8}$ & Pccb & -P 2b 2c \\ ! 54:cab & D$_{2h}^{8}$ & Pbaa & -P 2a 2b \\ ! 54:-cba & D$_{2h}^{8}$ & Pcaa & -P 2ac 2c \\ ! 54:bca & D$_{2h}^{8}$ & Pbcb & -P 2bc 2b \\ ! 54:a-cb & D$_{2h}^{8}$ & Pbab & -P 2b 2ab \\ ! 55 & D$_{2h}^{9}$ & Pbam & -P 2 2ab \\ ! 55:cab & D$_{2h}^{9}$ & Pmcb & -P 2bc 2 \\ ! 55:bca & D$_{2h}^{9}$ & Pcma & -P 2ac 2ac \\ ! 56 & D$_{2h}^{10}$ & Pccn & -P 2ab 2ac \\ ! 56:cab & D$_{2h}^{10}$ & Pnaa & -P 2ac 2bc \\ ! 56:bca & D$_{2h}^{10}$ & Pbnb & -P 2bc 2ab \\ ! 57 & D$_{2h}^{11}$ & Pbcm & -P 2c 2b \\ ! 57:ba-c & D$_{2h}^{11}$ & Pcam & -P 2c 2ac \\ ! 57:cab & D$_{2h}^{11}$ & Pmca & -P 2ac 2a \\ ! 57:-cba & D$_{2h}^{11}$ & Pmab & -P 2b 2a \\ ! 57:bca & D$_{2h}^{11}$ & Pbma & -P 2a 2ab \\ ! 57:a-cb & D$_{2h}^{11}$ & Pcmb & -P 2bc 2c \\ ! 58 & D$_{2h}^{12}$ & Pnnm & -P 2 2n \\ ! 58:cab & D$_{2h}^{12}$ & Pmnn & -P 2n 2 \\ ! 58:bca & D$_{2h}^{12}$ & Pnmn & -P 2n 2n \\ ! 59:1 & D$_{2h}^{13}$ & Pmmn:1 & P 2 2ab -1ab \\ ! 59:2 & D$_{2h}^{13}$ & Pmmn:2 & -P 2ab 2a \\ ! 59:1cab & D$_{2h}^{13}$ & Pnmm:1 & P 2bc 2 -1bc \\ ! 59:2cab & D$_{2h}^{13}$ & Pnmm:2 & -P 2c 2bc \\ ! 59:1bca & D$_{2h}^{13}$ & Pmnm:1 & P 2ac 2ac -1ac \\ ! 59:2bca & D$_{2h}^{13}$ & Pmnm:2 & -P 2c 2a \\ ! 60 & D$_{2h}^{14}$ & Pbcn & -P 2n 2ab \\ ! 60:ba-c & D$_{2h}^{14}$ & Pcan & -P 2n 2c \\ ! 60:cab & D$_{2h}^{14}$ & Pnca & -P 2a 2n \\ ! 60:-cba & D$_{2h}^{14}$ & Pnab & -P 2bc 2n \\ ! 60:bca & D$_{2h}^{14}$ & Pbna & -P 2ac 2b \\ ! 60:a-cb & D$_{2h}^{14}$ & Pcnb & -P 2b 2ac \\ ! 61 & D$_{2h}^{15}$ & Pbca & -P 2ac 2ab \\ ! 61:ba-c & D$_{2h}^{15}$ & Pcab & -P 2bc 2ac \\ ! 62 & D$_{2h}^{16}$ & Pnma & -P 2ac 2n \\ ! 62:ba-c & D$_{2h}^{16}$ & Pmnb & -P 2bc 2a \\ ! 62:cab & D$_{2h}^{16}$ & Pbnm & -P 2c 2ab \\ ! 62:-cba & D$_{2h}^{16}$ & Pcmn & -P 2n 2ac \\ ! 62:bca & D$_{2h}^{16}$ & Pmcn & -P 2n 2a \\ ! 62:a-cb & D$_{2h}^{16}$ & Pnam & -P 2c 2n \\ ! 63 & D$_{2h}^{17}$ & Cmcm & -C 2c 2 \\ ! 63:ba-c & D$_{2h}^{17}$ & Ccmm & -C 2c 2c \\ ! 63:cab & D$_{2h}^{17}$ & Amma & -A 2a 2a \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 63:-cba & D$_{2h}^{17}$ & Amam & -A 2 2a \\ ! 63:bca & D$_{2h}^{17}$ & Bbmm & -B 2 2b \\ ! 63:a-cb & D$_{2h}^{17}$ & Bmmb & -B 2b 2 \\ ! 64 & D$_{2h}^{18}$ & Cmca & -C 2bc 2 \\ ! 64:ba-c & D$_{2h}^{18}$ & Ccmb & -C 2bc 2bc \\ ! 64:cab & D$_{2h}^{18}$ & Abma & -A 2ac 2ac \\ ! 64:-cba & D$_{2h}^{18}$ & Acam & -A 2 2ac \\ ! 64:bca & D$_{2h}^{18}$ & Bbcm & -B 2 2bc \\ ! 64:a-cb & D$_{2h}^{18}$ & Bmab & -B 2bc 2 \\ ! 65 & D$_{2h}^{19}$ & Cmmm & -C 2 2 \\ ! 65:cab & D$_{2h}^{19}$ & Ammm & -A 2 2 \\ ! 65:bca & D$_{2h}^{19}$ & Bmmm & -B 2 2 \\ ! 66 & D$_{2h}^{20}$ & Cccm & -C 2 2c \\ ! 66:cab & D$_{2h}^{20}$ & Amaa & -A 2a 2 \\ ! 66:bca & D$_{2h}^{20}$ & Bbmb & -B 2b 2b \\ ! 67 & D$_{2h}^{21}$ & Cmma & -C 2b 2 \\ ! 67:ba-c & D$_{2h}^{21}$ & Cmmb & -C 2b 2b \\ ! 67:cab & D$_{2h}^{21}$ & Abmm & -A 2c 2c \\ ! 67:-cba & D$_{2h}^{21}$ & Acmm & -A 2 2c \\ ! 67:bca & D$_{2h}^{21}$ & Bmcm & -B 2 2c \\ ! 67:a-cb & D$_{2h}^{21}$ & Bmam & -B 2c 2 \\ ! 68:1 & D$_{2h}^{22}$ & Ccca:1 & C 2 2 -1bc \\ ! 68:2 & D$_{2h}^{22}$ & Ccca:2 & -C 2b 2bc \\ ! 68:1ba-c & D$_{2h}^{22}$ & Cccb:1 & C 2 2 -1bc \\ ! 68:2ba-c & D$_{2h}^{22}$ & Cccb:2 & -C 2b 2c \\ ! 68:1cab & D$_{2h}^{22}$ & Abaa:1 & A 2 2 -1ac \\ ! 68:2cab & D$_{2h}^{22}$ & Abaa:2 & -A 2a 2c \\ ! 68:1-cba & D$_{2h}^{22}$ & Acaa:1 & A 2 2 -1ac \\ ! 68:2-cba & D$_{2h}^{22}$ & Acaa:2 & -A 2ac 2c \\ ! 68:1bca & D$_{2h}^{22}$ & Bbcb:1 & B 2 2 -1bc \\ ! 68:2bca & D$_{2h}^{22}$ & Bbcb:2 & -B 2bc 2b \\ ! 68:1a-cb & D$_{2h}^{22}$ & Bbab:1 & B 2 2 -1bc \\ ! 68:2a-cb & D$_{2h}^{22}$ & Bbab:2 & -B 2b 2bc \\ ! 69 & D$_{2h}^{23}$ & Fmmm & -F 2 2 \\ ! 70:1 & D$_{2h}^{24}$ & Fddd:1 & F 2 2 -1d \\ ! 70:2 & D$_{2h}^{24}$ & Fddd:2 & -F 2uv 2vw \\ ! 71 & D$_{2h}^{25}$ & Immm & -I 2 2 \\ ! 72 & D$_{2h}^{26}$ & Ibam & -I 2 2c \\ ! 72:cab & D$_{2h}^{26}$ & Imcb & -I 2a 2 \\ ! 72:bca & D$_{2h}^{26}$ & Icma & -I 2b 2b \\ ! 73 & D$_{2h}^{27}$ & Ibca & -I 2b 2c \\ ! 73:ba-c & D$_{2h}^{27}$ & Icab & -I 2a 2b \\ ! 74 & D$_{2h}^{28}$ & Imma & -I 2b 2 \\ ! 74:ba-c & D$_{2h}^{28}$ & Immb & -I 2a 2a \\ ! 74:cab & D$_{2h}^{28}$ & Ibmm & -I 2c 2c \\ ! 74:-cba & D$_{2h}^{28}$ & Icmm & -I 2 2b \\ ! 74:bca & D$_{2h}^{28}$ & Imcm & -I 2 2a \\ ! 74:a-cb & D$_{2h}^{28}$ & Imam & -I 2c 2 \\ ! 75 & C$_{4}^{1}$ & P4 & P 4 \\ ! 76 & C$_{4}^{2}$ & P41 & P 4w \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 77 & C$_{4}^{3}$ & P42 & P 4c \\ ! 78 & C$_{4}^{4}$ & P43 & P 4cw \\ ! 79 & C$_{4}^{5}$ & I4 & I 4 \\ ! 80 & C$_{4}^{6}$ & I41 & I 4bw \\ ! 81 & S$_{4}^{1}$ & P-4 & P -4 \\ ! 82 & S$_{4}^{2}$ & I-4 & I -4 \\ ! 83 & C$_{4h}^{1}$ & P4/m & -P 4 \\ ! 84 & C$_{4h}^{2}$ & P42/m & -P 4c \\ ! 85:1 & C$_{4h}^{3}$ & P4/n:1 & P 4ab -1ab \\ ! 85:2 & C$_{4h}^{3}$ & P4/n:2 & -P 4a \\ ! 86:1 & C$_{4h}^{4}$ & P42/n:1 & P 4n -1n \\ ! 86:2 & C$_{4h}^{4}$ & P42/n:2 & -P 4bc \\ ! 87 & C$_{4h}^{5}$ & I4/m & -I 4 \\ ! 88:1 & C$_{4h}^{6}$ & I41/a:1 & I 4bw -1bw \\ ! 88:2 & C$_{4h}^{6}$ & I41/a:2 & -I 4ad \\ ! 89 & D$_{4}^{1}$ & P422 & P 4 2 \\ ! 90 & D$_{4}^{2}$ & P4212 & P 4ab 2ab \\ ! 91 & D$_{4}^{3}$ & P4122 & P 4w 2c \\ ! 92 & D$_{4}^{4}$ & P41212 & P 4abw 2nw \\ ! 93 & D$_{4}^{5}$ & P4222 & P 4c 2 \\ ! 94 & D$_{4}^{6}$ & P42212 & P 4n 2n \\ ! 95 & D$_{4}^{7}$ & P4322 & P 4cw 2c \\ ! 96 & D$_{4}^{8}$ & P43212 & P 4nw 2abw \\ ! 97 & D$_{4}^{9}$ & I422 & I 4 2 \\ ! 98 & D$_{4}^{10}$ & I4122 & I 4bw 2bw \\ ! 99 & C$_{4v}^{1}$ & P4mm & P 4 -2 \\ ! 100 & C$_{4v}^{2}$ & P4bm & P 4 -2ab \\ ! 101 & C$_{4v}^{3}$ & P42cm & P 4c -2c \\ ! 102 & C$_{4v}^{4}$ & P42nm & P 4n -2n \\ ! 103 & C$_{4v}^{5}$ & P4cc & P 4 -2c \\ ! 104 & C$_{4v}^{6}$ & P4nc & P 4 -2n \\ ! 105 & C$_{4v}^{7}$ & P42mc & P 4c -2 \\ ! 106 & C$_{4v}^{8}$ & P42bc & P 4c -2ab \\ ! 107 & C$_{4v}^{9}$ & I4mm & I 4 -2 \\ ! 108 & C$_{4v}^{10}$ & I4cm & I 4 -2c \\ ! 109 & C$_{4v}^{11}$ & I41md & I 4bw -2 \\ ! 110 & C$_{4v}^{12}$ & I41cd & I 4bw -2c \\ ! 111 & D$_{2d}^{1}$ & P-42m & P -4 2 \\ ! 112 & D$_{2d}^{2}$ & P-42c & P -4 2c \\ ! 113 & D$_{2d}^{3}$ & P-421m & P -4 2ab \\ ! 114 & D$_{2d}^{4}$ & P-421c & P -4 2n \\ ! 115 & D$_{2d}^{5}$ & P-4m2 & P -4 -2 \\ ! 116 & D$_{2d}^{6}$ & P-4c2 & P -4 -2c \\ ! 117 & D$_{2d}^{7}$ & P-4b2 & P -4 -2ab \\ ! 118 & D$_{2d}^{8}$ & P-4n2 & P -4 -2n \\ ! 119 & D$_{2d}^{9}$ & I-4m2 & I -4 -2 \\ ! 120 & D$_{2d}^{10}$ & I-4c2 & I -4 -2c \\ ! 121 & D$_{2d}^{11}$ & I-42m & I -4 2 \\ ! 122 & D$_{2d}^{12}$ & I-42d & I -4 2bw \\ ! 123 & D$_{4h}^{1}$ & P4/mmm & -P 4 2 \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 124 & D$_{4h}^{2}$ & P4/mcc & -P 4 2c \\ ! 125:1 & D$_{4h}^{3}$ & P4/nbm:1 & P 4 2 -1ab \\ ! 125:2 & D$_{4h}^{3}$ & P4/nbm:2 & -P 4a 2b \\ ! 126:1 & D$_{4h}^{4}$ & P4/nnc:1 & P 4 2 -1n \\ ! 126:2 & D$_{4h}^{4}$ & P4/nnc:2 & -P 4a 2bc \\ ! 127 & D$_{4h}^{5}$ & P4/mbm & -P 4 2ab \\ ! 128 & D$_{4h}^{6}$ & P4/mnc & -P 4 2n \\ ! 129:1 & D$_{4h}^{7}$ & P4/nmm:1 & P 4ab 2ab -1ab \\ ! 129:2 & D$_{4h}^{7}$ & P4/nmm:2 & -P 4a 2a \\ ! 130:1 & D$_{4h}^{8}$ & P4/ncc:1 & P 4ab 2n -1ab \\ ! 130:2 & D$_{4h}^{8}$ & P4/ncc:2 & -P 4a 2ac \\ ! 131 & D$_{4h}^{9}$ & P42/mmc & -P 4c 2 \\ ! 132 & D$_{4h}^{10}$ & P42/mcm & -P 4c 2c \\ ! 133:1 & D$_{4h}^{11}$ & P42/nbc:1 & P 4n 2c -1n \\ ! 133:2 & D$_{4h}^{11}$ & P42/nbc:2 & -P 4ac 2b \\ ! 134:1 & D$_{4h}^{12}$ & P42/nnm:1 & P 4n 2 -1n \\ ! 134:2 & D$_{4h}^{12}$ & P42/nnm:2 & -P 4ac 2bc \\ ! 135 & D$_{4h}^{13}$ & P42/mbc & -P 4c 2ab \\ ! 136 & D$_{4h}^{14}$ & P42/mnm & -P 4n 2n \\ ! 137:1 & D$_{4h}^{15}$ & P42/nmc:1 & P 4n 2n -1n \\ ! 137:2 & D$_{4h}^{15}$ & P42/nmc:2 & -P 4ac 2a \\ ! 138:1 & D$_{4h}^{16}$ & P42/ncm:1 & P 4n 2ab -1n \\ ! 138:2 & D$_{4h}^{16}$ & P42/ncm:2 & -P 4ac 2ac \\ ! 139 & D$_{4h}^{17}$ & I4/mmm & -I 4 2 \\ ! 140 & D$_{4h}^{18}$ & I4/mcm & -I 4 2c \\ ! 141:1 & D$_{4h}^{19}$ & I41/amd:1 & I 4bw 2bw -1bw \\ ! 141:2 & D$_{4h}^{19}$ & I41/amd:2 & -I 4bd 2 \\ ! 142:1 & D$_{4h}^{20}$ & I41/acd:1 & I 4bw 2aw -1bw \\ ! 142:2 & D$_{4h}^{20}$ & I41/acd:2 & -I 4bd 2c \\ ! 143 & C$_{3}^{1}$ & P3 & P 3 \\ ! 144 & C$_{3}^{2}$ & P31 & P 31 \\ ! 145 & C$_{3}^{3}$ & P32 & P 32 \\ ! 146:H & C$_{3}^{4}$ & R3:H & R 3 \\ ! 146:R & C$_{3}^{4}$ & R3:R & P 3* \\ ! 147 & C$_{3i}^{1}$ & P-3 & -P 3 \\ ! 148:H & C$_{3i}^{2}$ & R-3:H & -R 3 \\ ! 148:R & C$_{3i}^{2}$ & R-3:R & -P 3* \\ ! 149 & D$_{3}^{1}$ & P312 & P 3 2 \\ ! 150 & D$_{3}^{2}$ & P321 & P 3 2$''$ \\ ! 151 & D$_{3}^{3}$ & P3112 & P 31 2c (0 0 1) \\ ! 152 & D$_{3}^{4}$ & P3121 & P 31 2$''$ \\ ! 153 & D$_{3}^{5}$ & P3212 & P 32 2c (0 0 -1) \\ ! 154 & D$_{3}^{6}$ & P3221 & P 32 2$''$ \\ ! 155:H & D$_{3}^{7}$ & R32:H & R 3 2$''$ \\ ! 155:R & D$_{3}^{7}$ & R32:R & P 3* 2 \\ ! 156 & C$_{3v}^{1}$ & P3m1 & P 3 -2$''$ \\ ! 157 & C$_{3v}^{2}$ & P31m & P 3 -2 \\ ! 158 & C$_{3v}^{3}$ & P3c1 & P 3 -2$''$c \\ ! 159 & C$_{3v}^{4}$ & P31c & P 3 -2c \\ ! 160:H & C$_{3v}^{5}$ & R3m:H & R 3 -2$''$ \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 160:R & C$_{3v}^{5}$ & R3m:R & P 3* -2 \\ ! 161:H & C$_{3v}^{6}$ & R3c:H & R 3 -2$''$c \\ ! 161:R & C$_{3v}^{6}$ & R3c:R & P 3* -2n \\ ! 162 & D$_{3d}^{1}$ & P-31m & -P 3 2 \\ ! 163 & D$_{3d}^{2}$ & P-31c & -P 3 2c \\ ! 164 & D$_{3d}^{3}$ & P-3m1 & -P 3 2$''$ \\ ! 165 & D$_{3d}^{4}$ & P-3c1 & -P 3 2$''$c \\ ! 166:H & D$_{3d}^{5}$ & R-3m:H & -R 3 2$''$ \\ ! 166:R & D$_{3d}^{5}$ & R-3m:R & -P 3* 2 \\ ! 167:H & D$_{3d}^{6}$ & R-3c:H & -R 3 2$''$c \\ ! 167:R & D$_{3d}^{6}$ & R-3c:R & -P 3* 2n \\ ! 168 & C$_{6}^{1}$ & P6 & P 6 \\ ! 169 & C$_{6}^{2}$ & P61 & P 61 \\ ! 170 & C$_{6}^{3}$ & P65 & P 65 \\ ! 171 & C$_{6}^{4}$ & P62 & P 62 \\ ! 172 & C$_{6}^{5}$ & P64 & P 64 \\ ! 173 & C$_{6}^{6}$ & P63 & P 6c \\ ! 174 & C$_{3h}^{1}$ & P-6 & P -6 \\ ! 175 & C$_{6h}^{1}$ & P6/m & -P 6 \\ ! 176 & C$_{6h}^{2}$ & P63/m & -P 6c \\ ! 177 & D$_{6}^{1}$ & P622 & P 6 2 \\ ! 178 & D$_{6}^{2}$ & P6122 & P 61 2 (0 0 -1) \\ ! 179 & D$_{6}^{3}$ & P6522 & P 65 2 (0 0 1) \\ ! 180 & D$_{6}^{4}$ & P6222 & P 62 2c (0 0 1) \\ ! 181 & D$_{6}^{5}$ & P6422 & P 64 2c (0 0 -1) \\ ! 182 & D$_{6}^{6}$ & P6322 & P 6c 2c \\ ! 183 & C$_{6v}^{1}$ & P6mm & P 6 -2 \\ ! 184 & C$_{6v}^{2}$ & P6cc & P 6 -2c \\ ! 185 & C$_{6v}^{3}$ & P63cm & P 6c -2 \\ ! 186 & C$_{6v}^{4}$ & P63mc & P 6c -2c \\ ! 187 & D$_{3h}^{1}$ & P-6m2 & P -6 2 \\ ! 188 & D$_{3h}^{2}$ & P-6c2 & P -6c 2 \\ ! 189 & D$_{3h}^{3}$ & P-62m & P -6 -2 \\ ! 190 & D$_{3h}^{4}$ & P-62c & P -6c -2c \\ ! 191 & D$_{6h}^{1}$ & P6/mmm & -P 6 2 \\ ! 192 & D$_{6h}^{2}$ & P6/mcc & -P 6 2c \\ ! 193 & D$_{6h}^{3}$ & P63/mcm & -P 6c 2 \\ ! 194 & D$_{6h}^{4}$ & P63/mmc & -P 6c 2c \\ ! 195 & T$_{}^{1}$ & P23 & P 2 2 3 \\ ! 196 & T$_{}^{2}$ & F23 & F 2 2 3 \\ ! 197 & T$_{}^{3}$ & I23 & I 2 2 3 \\ ! 198 & T$_{}^{4}$ & P213 & P 2ac 2ab 3 \\ ! 199 & T$_{}^{5}$ & I213 & I 2b 2c 3 \\ ! 200 & T$_{h}^{1}$ & Pm-3 & -P 2 2 3 \\ ! 201:1 & T$_{h}^{2}$ & Pn-3:1 & P 2 2 3 -1n \\ ! 201:2 & T$_{h}^{2}$ & Pn-3:2 & -P 2ab 2bc 3 \\ ! 202 & T$_{h}^{3}$ & Fm-3 & -F 2 2 3 \\ ! 203:1 & T$_{h}^{4}$ & Fd-3:1 & F 2 2 3 -1d \\ ! 203:2 & T$_{h}^{4}$ & Fd-3:2 & -F 2uv 2vw 3 \\ ! 204 & T$_{h}^{5}$ & Im-3 & -I 2 2 3 \\ ! \hline ! \end{tabular} ! \newpage ! \begin{tabular}{|l|l|l|l|} ! \hline ! Number & Schoenflies & Hermann-Mauguin & Hall \\ ! \hline ! 205 & T$_{h}^{6}$ & Pa-3 & -P 2ac 2ab 3 \\ ! 206 & T$_{h}^{7}$ & Ia-3 & -I 2b 2c 3 \\ ! 207 & O$^{1}$ & P432 & P 4 2 3 \\ ! 208 & O$^{2}$ & P4232 & P 4n 2 3 \\ ! 209 & O$^{3}$ & F432 & F 4 2 3 \\ ! 210 & O$^{4}$ & F4132 & F 4d 2 3 \\ ! 211 & O$^{5}$ & I432 & I 4 2 3 \\ ! 212 & O$^{6}$ & P4332 & P 4acd 2ab 3 \\ ! 213 & O$^{7}$ & P4132 & P 4bd 2ab 3 \\ ! 214 & O$^{8}$ & I4132 & I 4bd 2c 3 \\ ! 215 & T$_{d}^{1}$ & P-43m & P -4 2 3 \\ ! 216 & T$_{d}^{2}$ & F-43m & F -4 2 3 \\ ! 217 & T$_{d}^{3}$ & I-43m & I -4 2 3 \\ ! 218 & T$_{d}^{4}$ & P-43n & P -4n 2 3 \\ ! 219 & T$_{d}^{5}$ & F-43c & F -4c 2 3 \\ ! 220 & T$_{d}^{6}$ & I-43d & I -4bd 2c 3 \\ ! 221 & O$_{h}^{1}$ & Pm-3m & -P 4 2 3 \\ ! 222:1 & O$_{h}^{2}$ & Pn-3n:1 & P 4 2 3 -1n \\ ! 222:2 & O$_{h}^{2}$ & Pn-3n:2 & -P 4a 2bc 3 \\ ! 223 & O$_{h}^{3}$ & Pm-3n & -P 4n 2 3 \\ ! 224:1 & O$_{h}^{4}$ & Pn-3m:1 & P 4n 2 3 -1n \\ ! 224:2 & O$_{h}^{4}$ & Pn-3m:2 & -P 4bc 2bc 3 \\ ! 225 & O$_{h}^{5}$ & Fm-3m & -F 4 2 3 \\ ! 226 & O$_{h}^{6}$ & Fm-3c & -F 4c 2 3 \\ ! 227:1 & O$_{h}^{7}$ & Fd-3m:1 & F 4d 2 3 -1d \\ ! 227:2 & O$_{h}^{7}$ & Fd-3m:2 & -F 4vw 2vw 3 \\ ! 228:1 & O$_{h}^{8}$ & Fd-3c:1 & F 4d 2 3 -1cd \\ ! 228:2 & O$_{h}^{8}$ & Fd-3c:2 & -F 4cvw 2vw 3 \\ ! 229 & O$_{h}^{9}$ & Im-3m & -I 4 2 3 \\ ! 230 & O$_{h}^{10}$ & Ia-3d & -I 4bd 2c 3 \\ ! \hline ! \end{tabular} ! \end{center} ! !EOI elk-10.4.5/src/spacegroup/PaxHeaders/r3cross.f900000644000000000000000000000013214760372375016325 xustar0030 mtime=1740764413.011352369 30 atime=1740764413.011352369 30 ctime=1740764413.011352369 elk-10.4.5/src/spacegroup/r3cross.f900000644002504400250440000000134214760372375021047 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3cross ! !INTERFACE: pure subroutine r3cross(x,y,z) ! !INPUT/OUTPUT PARAMETERS: ! x : input vector 1 (in,real(3)) ! y : input vector 2 (in,real(3)) ! z : output cross-product (out,real(3)) ! !DESCRIPTION: ! Returns the cross product of two real 3-vectors. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x(3),y(3) real(8), intent(out) :: z(3) z(1)=x(2)*y(3)-x(3)*y(2) z(2)=x(3)*y(1)-x(1)*y(3) z(3)=x(1)*y(2)-x(2)*y(1) end subroutine !EOC elk-10.4.5/src/spacegroup/PaxHeaders/r3minv.f900000644000000000000000000000013214760372375016145 xustar0030 mtime=1740764413.013352379 30 atime=1740764413.012352374 30 ctime=1740764413.013352379 elk-10.4.5/src/spacegroup/r3minv.f900000644002504400250440000000235314760372375020672 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3minv ! !INTERFACE: subroutine r3minv(a,b) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,real(3,3)) ! b : output matrix (out,real(3,3)) ! !DESCRIPTION: ! Computes the inverse of a real $3\times 3$ matrix. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3) real(8), intent(out) :: b(3,3) ! local variables real(8) t1 t1=a(1,2)*a(2,3)*a(3,1)-a(1,3)*a(2,2)*a(3,1)+a(1,3)*a(2,1)*a(3,2) & -a(1,1)*a(2,3)*a(3,2)+a(1,1)*a(2,2)*a(3,3)-a(1,2)*a(2,1)*a(3,3) if (abs(t1) < 1.d-40) then write(*,*) write(*,'("Error(r3minv): singular matrix")') write(*,*) stop end if t1=1.d0/t1 b(1,1)=t1*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) b(2,1)=t1*(a(2,3)*a(3,1)-a(2,1)*a(3,3)) b(3,1)=t1*(a(2,1)*a(3,2)-a(2,2)*a(3,1)) b(1,2)=t1*(a(1,3)*a(3,2)-a(1,2)*a(3,3)) b(2,2)=t1*(a(1,1)*a(3,3)-a(1,3)*a(3,1)) b(3,2)=t1*(a(1,2)*a(3,1)-a(1,1)*a(3,2)) b(1,3)=t1*(a(1,2)*a(2,3)-a(1,3)*a(2,2)) b(2,3)=t1*(a(1,3)*a(2,1)-a(1,1)*a(2,3)) b(3,3)=t1*(a(1,1)*a(2,2)-a(1,2)*a(2,1)) end subroutine !EOC elk-10.4.5/src/spacegroup/PaxHeaders/Makefile0000644000000000000000000000013214760372375016047 xustar0030 mtime=1740764413.014352385 30 atime=1740764413.014352385 30 ctime=1740764413.014352385 elk-10.4.5/src/spacegroup/Makefile0000644002504400250440000000216714760372375020577 0ustar00dewhurstdewhurst00000000000000 include ../../make.inc #------------------------------------------------------------------------------- # Suffix rules #------------------------------------------------------------------------------- .SUFFIXES: .o .f90 .f90.o: $(F90) $(F90_OPTS) -c $< #------------------------------------------------------------------------------- # Source files #------------------------------------------------------------------------------- SRC_modules = modmain.f90 SRC_main = main.f90 SRC_routines = readinput.f90 gencrystal.f90 sgsymb.f90 seitzgen.f90 \ gengroup.f90 seitzeq.f90 seitzmul.f90 writegeom.f90 geomplot.f90 \ findprimcell.f90 r3frac.f90 r3mv.f90 r3cross.f90 r3minv.f90 r3mm.f90 SRC = $(SRC_modules) $(SRC_main) $(SRC_routines) OBJ = $(SRC:.f90=.o) EXE = spacegroup spacegroup: $(OBJ) $(F90) $(F90_OPTS) -o $(EXE) $(OBJ) clean: rm -f *.o *.mod *~ fort.* ifc* *.gcno *.OUT *.xsf *.ascii gmon.out \ *.aux *.dvi *.log *.pdf *.tex *.toc *.out $(EXE) doc: ../protex -s $(SRC_main) $(SRC_modules) $(SRC_routines) > spacegroup.tex pdflatex spacegroup;pdflatex spacegroup;pdflatex spacegroup spaces: ../rmspaces $(SRC) elk-10.4.5/src/spacegroup/PaxHeaders/r3mv.f900000644000000000000000000000012714760372375015622 xustar0029 mtime=1740764413.01535239 29 atime=1740764413.01535239 29 ctime=1740764413.01535239 elk-10.4.5/src/spacegroup/r3mv.f900000644002504400250440000000140614760372375020341 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mv ! !INTERFACE: pure subroutine r3mv(a,x,y) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,real(3,3)) ! x : input vector (in,real(3)) ! y : output vector (out,real(3)) ! !DESCRIPTION: ! Multiplies a real $3\times 3$ matrix with a vector. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),x(3) real(8), intent(out) :: y(3) y(1)=a(1,1)*x(1)+a(1,2)*x(2)+a(1,3)*x(3) y(2)=a(2,1)*x(1)+a(2,2)*x(2)+a(2,3)*x(3) y(3)=a(3,1)*x(1)+a(3,2)*x(2)+a(3,3)*x(3) end subroutine !EOC elk-10.4.5/src/spacegroup/PaxHeaders/seitzeq.f900000644000000000000000000000013214760372375016413 xustar0030 mtime=1740764413.016352395 30 atime=1740764413.016352395 30 ctime=1740764413.016352395 elk-10.4.5/src/spacegroup/seitzeq.f900000644002504400250440000000126614760372375021142 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. logical function seitzeq(eps,sr1,st1,sr2,st2) implicit none ! arguments real(8), intent(in) :: eps real(8), intent(in) :: sr1(3,3) real(8), intent(in) :: st1(3) real(8), intent(in) :: sr2(3,3) real(8), intent(in) :: st2(3) ! local variables integer j real(8) v1(3),v2(3) seitzeq=.false. do j=1,3 v1(:)=sr1(:,j)+st1(:) v2(:)=sr2(:,j)+st2(:) if ((abs(v1(1)-v2(1)) > eps).or. & (abs(v1(2)-v2(2)) > eps).or. & (abs(v1(3)-v2(3)) > eps)) return end do seitzeq=.true. return end function elk-10.4.5/src/spacegroup/PaxHeaders/seitzmul.f900000644000000000000000000000013014760372375016601 xustar0030 mtime=1740764413.018352405 28 atime=1740764413.0173524 30 ctime=1740764413.018352405 elk-10.4.5/src/spacegroup/seitzmul.f900000644002504400250440000000112314760372375021322 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine seitzmul(eps,sr1,st1,sr2,st2,sr3,st3) implicit none ! arguments real(8), intent(in) :: eps real(8), intent(in) :: sr1(3,3) real(8), intent(in) :: st1(3) real(8), intent(in) :: sr2(3,3) real(8), intent(in) :: st2(3) real(8), intent(out) :: sr3(3,3) real(8), intent(out) :: st3(3) call r3mv(sr1,st2,st3) st3(:)=st3(:)+st1(:) call r3frac(eps,st3) call r3mm(sr1,sr2,sr3) return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/writegeom.f900000644000000000000000000000013214760372375016731 xustar0030 mtime=1740764413.019352411 30 atime=1740764413.019352411 30 ctime=1740764413.019352411 elk-10.4.5/src/spacegroup/writegeom.f900000644002504400250440000000334614760372375021461 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writegeom use modmain implicit none ! local variables integer is,ia,ip open(50,file='GEOMETRY.OUT',action='WRITE',form='FORMATTED') write(50,*) write(50,'("! Atomic positions generated by spacegroup version ",& &I1.1,".",I1.1,".",I2.2)') version write(50,'("! Hermann-Mauguin symbol : ",A)') trim(hrmg) write(50,'("! Hall symbol : ",A)') trim(hall) write(50,'("! Schoenflies symbol : ",A)') trim(schn) write(50,'("! space group number : ",A)') trim(num) write(50,'("! lattice constants (a,b,c) : ",3G18.10)') a,b,c write(50,'("! angles in degrees (bc,ac,ab) : ",3G18.10)') bc,ac,ab write(50,'("! number of conventional unit cells : ",3I4)') ncell write(50,'("! reduction to primitive cell : ",L1)') primcell write(50,'("! Wyckoff positions :")') do is=1,nspecies write(50,'("! species : ",I4,", ",A)') is,trim(spsymb(is)) do ip=1,nwpos(is) write(50,'("! ",3G18.10)') wpos(:,ip,is) end do end do write(50,*) write(50,'("avec")') write(50,'(3G18.10)') avec(:,1) write(50,'(3G18.10)') avec(:,2) write(50,'(3G18.10)') avec(:,3) write(50,*) write(50,'("atoms")') write(50,'(I4,T40," : nspecies")') nspecies do is=1,nspecies write(50,'("''",A,"''",T40," : spfname")') trim(spsymb(is))//'.in' write(50,'(I4,T40," : natoms; atposl, bfcmt below")') natoms(is) do ia=1,natoms(is) write(50,'(3F14.8," ",3F12.8)') atposl(:,ia,is),bfcmt0(:,ia,is) end do end do close(50) write(*,*) write(*,'("Info(writegeom):")') write(*,'(" Elk lattice vectors and atomic positions written to GEOMETRY.OUT")') return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/gencrystal.f900000644000000000000000000000013214760372375017102 xustar0030 mtime=1740764413.020352416 30 atime=1740764413.020352416 30 ctime=1740764413.020352416 elk-10.4.5/src/spacegroup/gencrystal.f900000644002504400250440000000576714760372375021643 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gencrystal use modmain implicit none ! local variables integer is,ia,ip,i,j integer i1,i2,i3 integer ngen,ngrp real(8) abr,acr,bcr real(8) sab,cab,cac,cbc real(8) v1(3),v2(3),t1 ! space group generator Seitz matrices real(8) srgen(3,3,12),stgen(3,12) ! space group Seitz matrices real(8) srgrp(3,3,192),stgrp(3,192) ! convert angles from degrees to radians abr=ab*(pi/180.d0) acr=ac*(pi/180.d0) bcr=bc*(pi/180.d0) ! setup lattice vectors sab=sin(abr) if (abs(sab) < epslat) then write(*,*) write(*,'("Error(gencrystal): degenerate lattice vectors")') write(*,*) stop end if cab=cos(abr) cac=cos(acr) cbc=cos(bcr) avec(1,1)=a avec(2,1)=0.d0 avec(3,1)=0.d0 avec(1,2)=b*cab avec(2,2)=b*sab avec(3,2)=0.d0 avec(1,3)=c*cac avec(2,3)=c*(cbc-cab*cac)/sab avec(3,3)=c*sqrt(sab**2-cac**2+2.d0*cab*cac*cbc-cbc**2)/sab do i=1,3 do j=1,3 if (abs(avec(i,j)) < epslat) avec(i,j)=0.d0 end do end do ! scale lattice vectors by the number of unit cells do i=1,3 avec(:,i)=avec(:,i)*dble(ncell(i)) end do ! determine the Hall symbol from the Hermann-Mauguin symbol call sgsymb(hrmg,num,schn,hall) ! determine the space group generators call seitzgen(hall,ngen,srgen,stgen) ! compute the space group operations call gengroup(ngen,srgen,stgen,ngrp,srgrp,stgrp) ! compute the equivalent atomic positions do is=1,nspecies natoms(is)=0 do ip=1,nwpos(is) do j=1,ngrp ! apply the space group operation call r3mv(srgrp(:,1,j),wpos(:,ip,is),v1) v1(:)=v1(:)+stgrp(:,j) do i1=0,ncell(1)-1 do i2=0,ncell(2)-1 do i3=0,ncell(3)-1 v2(1)=(v1(1)+dble(i1))/dble(ncell(1)) v2(2)=(v1(2)+dble(i2))/dble(ncell(2)) v2(3)=(v1(3)+dble(i3))/dble(ncell(3)) call r3frac(epslat,v2) ! check if new position already exists do ia=1,natoms(is) t1=sum(abs(v2(:)-atposl(:,ia,is))) if (t1 < epslat) goto 30 end do ! add new position to list natoms(is)=natoms(is)+1 if (natoms(is) > maxatoms) then write(*,*) write(*,'("Error(gencrystal): natoms too large")') write(*,'(" for species ",I4)') is write(*,'("Adjust maxatoms and recompile code")') write(*,*) stop end if atposl(:,natoms(is),is)=v2(:) end do end do end do 30 continue end do end do natmtot=natmtot+natoms(is) end do ! set magnetic fields to zero bfcmt0(:,:,:)=0.d0 ! reduce conventional cell to primitive cell if required if (primcell) call findprimcell ! find the total number of atoms natmtot=0 do is=1,nspecies natmtot=natmtot+natoms(is) end do ! determine the Cartesian atomic coordinates do is=1,nspecies do ia=1,natoms(is) call r3mv(avec,atposl(:,ia,is),atposc(:,ia,is)) end do end do return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/geomplot.f900000644000000000000000000000013214760372375016555 xustar0030 mtime=1740764413.022352426 30 atime=1740764413.021352421 30 ctime=1740764413.022352426 elk-10.4.5/src/spacegroup/geomplot.f900000644002504400250440000000445314760372375021305 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine geomplot use modmain implicit none ! local variables integer is,ia ! Bohr to Angstroms (CODATA 2002) real(8), parameter :: au_to_ang=0.5291772108d0 real(8) v1(3),v2(3),v3(3),v4(3),t1 real(8) dxx,dyx,dyy,dzx,dzy,dzz !------------------------------------------------! ! write the XCrysden file to crystal.xsf ! !------------------------------------------------! open(50,file='crystal.xsf',action='WRITE',form='FORMATTED') write(50,*) write(50,'("CRYSTAL")') write(50,*) write(50,'("PRIMVEC")') write(50,'(3G18.10)') avec(:,1)*au_to_ang write(50,'(3G18.10)') avec(:,2)*au_to_ang write(50,'(3G18.10)') avec(:,3)*au_to_ang write(50,*) write(50,'("PRIMCOORD")') write(50,'(2I8)') natmtot,1 do is=1,nspecies do ia=1,natoms(is) call r3mv(avec,atposl(:,ia,is),v1) write(50,'(A,3G18.10)') trim(spsymb(is)),v1(:)*au_to_ang end do end do close(50) write(*,*) write(*,'("Info(writexsf):")') write(*,'(" XCrysDen file written to crystal.xsf")') !-----------------------------------------------! ! write the V_Sim file to crystal.ascii ! !-----------------------------------------------! ! determine coordinate system vectors t1=sqrt(avec(1,1)**2+avec(2,1)**2+avec(3,1)**2) v1(:)=avec(:,1)/t1 t1=sqrt(avec(1,2)**2+avec(2,2)**2+avec(3,2)**2) v2(:)=avec(:,2)/t1 call r3cross(v1,v2,v3) t1=sqrt(v3(1)**2+v3(2)**2+v3(3)**2) v3(:)=v3(:)/t1 call r3cross(v3,v1,v2) t1=sqrt(v2(1)**2+v2(2)**2+v2(3)**2) v2(:)=v2(:)/t1 dxx=dot_product(avec(:,1),v1(:)) dyx=dot_product(avec(:,2),v1(:)) dyy=dot_product(avec(:,2),v2(:)) dzx=dot_product(avec(:,3),v1(:)) dzy=dot_product(avec(:,3),v2(:)) dzz=dot_product(avec(:,3),v3(:)) open(50,file='crystal.ascii',action='WRITE',form='FORMATTED') write(50,*) write(50,'(3G18.10)') dxx,dyx,dyy write(50,'(3G18.10)') dzx,dzy,dzz write(50,*) do is=1,nspecies do ia=1,natoms(is) v4(1)=dot_product(atposc(:,ia,is),v1(:)) v4(2)=dot_product(atposc(:,ia,is),v2(:)) v4(3)=dot_product(atposc(:,ia,is),v3(:)) write(50,'(3G18.10," ",A)') v4,trim(spsymb(is)) end do end do close(50) write(*,*) write(*,'("Info(writevsim):")') write(*,'(" V_Sim file written to crystal.ascii")') return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/modmain.f900000644000000000000000000000013214760372375016353 xustar0030 mtime=1740764413.023352431 30 atime=1740764413.023352431 30 ctime=1740764413.023352431 elk-10.4.5/src/spacegroup/modmain.f900000644002504400250440000000454314760372375021103 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !MODULE: modmain ! !DESCRIPTION: ! Contains all the global variables required by the spacegroup code. ! ! !REVISION HISTORY: ! Created October 2006 (JKD) !EOP !BOC module modmain !-------------------------------! ! space group variables ! !-------------------------------! ! Hermann-Mauguin symbol character(20) hrmg ! space-group number character(20) num ! Schoenflies symbol character(20) schn ! Hall symbol character(20) hall !----------------------------! ! lattice parameters ! !----------------------------! ! number of unit cells integer ncell(3) ! lattice vector lengths real(8) a,b,c ! lattice vector angles real(8) ab,ac,bc ! lattice vectors stored column-wise real(8) avec(3,3) ! inverse of lattice vector matrix real(8) ainv(3,3) ! any vector with length less than epslat is considered zero real(8), parameter :: epslat=1.d-6 !--------------------------! ! atomic variables ! !--------------------------! ! maximum allowed species integer, parameter :: maxspecies=8 ! maximum allowed atoms per species integer, parameter :: maxatoms=1000 ! number of species integer nspecies ! number of atoms for each species integer natoms(maxspecies) ! total number of atoms integer natmtot ! primcell is .true. if primitive unit cell is to be found automatically logical primcell ! maximum allowed Wyckoff positions integer, parameter :: maxwpos=100 ! number of Wyckoff positions integer nwpos(maxspecies) ! Wyckoff positions real(8) wpos(3,maxwpos,maxspecies) ! atomic positions in lattice coordinates real(8) atposl(3,maxatoms,maxspecies) ! atomic positions in Cartesian coordinates real(8) atposc(3,maxatoms,maxspecies) ! magnetic fields real(8) bfcmt0(3,maxatoms,maxspecies) !----------------------------------! ! atomic species variables ! !----------------------------------! ! species symbol character(256) spsymb(maxspecies) !-----------------------------! ! numerical constants ! !-----------------------------! real(8), parameter :: pi=3.1415926535897932385d0 !---------------------------------! ! miscellaneous variables ! !---------------------------------! ! code version integer version(3) data version / 1,2,1 / end module !EOC elk-10.4.5/src/spacegroup/PaxHeaders/r3frac.f900000644000000000000000000000013214760372375016107 xustar0030 mtime=1740764413.027352452 30 atime=1740764413.026352447 30 ctime=1740764413.027352452 elk-10.4.5/src/spacegroup/r3frac.f900000644002504400250440000000221614760372375020632 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3frac ! !INTERFACE: pure subroutine r3frac(eps,v) ! !INPUT/OUTPUT PARAMETERS: ! eps : zero component tolerance (in,real) ! v : input vector (inout,real(3)) ! !DESCRIPTION: ! Finds the fractional part of each component of a real 3-vector using the ! function ${\rm frac}\,(x)=x-\lfloor x\rfloor$. A component is taken to be ! zero if it lies within the intervals $[0,\epsilon)$ or $(1-\epsilon,1]$. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) ! Removed iv, September 2011 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: eps real(8), intent(inout) :: v(3) ! local variables real(8) t1 t1=1.d0-eps v(1)=v(1)-int(v(1)) if (v(1) < 0.d0) v(1)=v(1)+1.d0 if ((v(1) < eps).or.(v(1) > t1)) v(1)=0.d0 v(2)=v(2)-int(v(2)) if (v(2) < 0.d0) v(2)=v(2)+1.d0 if ((v(2) < eps).or.(v(2) > t1)) v(2)=0.d0 v(3)=v(3)-int(v(3)) if (v(3) < 0.d0) v(3)=v(3)+1.d0 if ((v(3) < eps).or.(v(3) > t1)) v(3)=0.d0 end subroutine !EOC elk-10.4.5/src/spacegroup/PaxHeaders/r3mm.f900000644000000000000000000000013214760372375015605 xustar0030 mtime=1740764413.028352457 30 atime=1740764413.028352457 30 ctime=1740764413.028352457 elk-10.4.5/src/spacegroup/r3mm.f900000644002504400250440000000210414760372375020324 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mm ! !INTERFACE: pure subroutine r3mm(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,real(3,3)) ! b : input matrix 2 (in,real(3,3)) ! c : output matrix (out,real(3,3)) ! !DESCRIPTION: ! Multiplies two real $3\times 3$ matrices. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),b(3,3) real(8), intent(out) :: c(3,3) c(1,1)=a(1,1)*b(1,1)+a(1,2)*b(2,1)+a(1,3)*b(3,1) c(2,1)=a(2,1)*b(1,1)+a(2,2)*b(2,1)+a(2,3)*b(3,1) c(3,1)=a(3,1)*b(1,1)+a(3,2)*b(2,1)+a(3,3)*b(3,1) c(1,2)=a(1,1)*b(1,2)+a(1,2)*b(2,2)+a(1,3)*b(3,2) c(2,2)=a(2,1)*b(1,2)+a(2,2)*b(2,2)+a(2,3)*b(3,2) c(3,2)=a(3,1)*b(1,2)+a(3,2)*b(2,2)+a(3,3)*b(3,2) c(1,3)=a(1,1)*b(1,3)+a(1,2)*b(2,3)+a(1,3)*b(3,3) c(2,3)=a(2,1)*b(1,3)+a(2,2)*b(2,3)+a(2,3)*b(3,3) c(3,3)=a(3,1)*b(1,3)+a(3,2)*b(2,3)+a(3,3)*b(3,3) end subroutine !EOC elk-10.4.5/src/spacegroup/PaxHeaders/readinput.f900000644000000000000000000000013214760372375016722 xustar0030 mtime=1740764413.029352463 30 atime=1740764413.029352463 30 ctime=1740764413.029352463 elk-10.4.5/src/spacegroup/readinput.f900000644002504400250440000000277614760372375021460 0ustar00dewhurstdewhurst00000000000000subroutine readinput use modmain implicit none ! local variables integer is,ip open(50,file='spacegroup.in',action='READ',status='OLD',form='FORMATTED') ! read the Hermann-Mauguin symbol read(50,*) hrmg hrmg=adjustl(hrmg) ! read lattice vector lengths read(50,*) a,b,c ! read angles between lattice vectors: alpha, beta, gamma ! (convention fixed by F. Cricchio) read(50,*) bc,ac,ab ! read number of unit cells read(50,*) ncell if ((ncell(1) < 1).or.(ncell(2) < 1).or.(ncell(3) < 1)) then write(*,*) write(*,'("Error(readinput): invalid ncell : ",3I8)') ncell write(*,*) stop end if read(50,*) primcell read(50,*) nspecies if (nspecies <= 0) then write(*,*) write(*,'("Error(readinput): nspecies <= 0 : ",I8)') nspecies write(*,*) stop end if if (nspecies > maxspecies) then write(*,*) write(*,'("Error(readinput): nspecies too large : ",I8)') nspecies write(*,'("Adjust maxspecies and recompile code")') write(*,*) stop end if do is=1,nspecies read(50,*) spsymb(is) read(50,*) nwpos(is) if (nwpos(is) <= 0) then write(*,*) write(*,'("Error(readinput): nwpos <= 0 : ",I8)') nwpos(is) write(*,'(" for species ",I4)') is write(*,*) stop end if if (nwpos(is) > maxwpos) then write(*,*) write(*,'("Error(readinput): nwpos too large : ",I8)') nwpos(is) write(*,'(" for species ",I4)') is write(*,'("Adjust maxwpos and reompile code")') write(*,*) stop end if do ip=1,nwpos(is) read(50,*) wpos(:,ip,is) end do end do close(50) return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/seitzgen.f900000644000000000000000000000013214760372375016557 xustar0030 mtime=1740764413.030352468 30 atime=1740764413.030352468 30 ctime=1740764413.030352468 elk-10.4.5/src/spacegroup/seitzgen.f900000644002504400250440000002566614760372375021320 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine seitzgen(hall,ngen,srgen,stgen) implicit none character(20), intent(in) :: hall integer, intent(out) :: ngen real(8), intent(out) :: srgen(3,3,12) real(8), intent(out) :: stgen(3,12) ! local variables logical pr integer i,m,n,no,nop,axis ! zero vector tolerance real(8), parameter :: eps=1.d-6 real(8) av(3),r(3,3),t1 real(8) v1(3),v2(3),v3(3) character(20) str1,str2,str3 str1=trim(adjustl(hall))//' ' no=0 nop=0 axis=0 n=0 10 continue ! check for origin shift vector if (scan(str1,'(') == 1) then if (index(str1,'(0 0 1)') /= 0) then v1(1)=0.d0; v1(2)=0.d0; v1(3)=1.d0 else if (index(str1,'(0 0 -1)') /= 0) then v1(1)=0.d0; v1(2)=0.d0; v1(3)=-1.d0 else write(*,*) write(*,'("Error(seitzgen): origin-shift not available : ",A)') trim(str1) write(*,*) stop end if v1(:)=v1(:)/12.d0 ! apply vector shift to all Seitz matrices do i=1,ngen v3(:)=-v1(:) call r3mv(srgen(:,:,i),v3,v2) v2(:)=v2(:)+stgen(:,i) stgen(:,i)=v2(:)+v1(:) end do goto 20 end if m=scan(str1,' ') if (m <= 1) goto 20 str2=str1(1:m-1) n=n+1 !------------------------------! ! lattice translations ! !------------------------------! if (n == 1) then stgen(:,1)=0.d0 if (scan(str2,'P') /= 0) then ngen=1 else if (scan(str2,'A') /= 0) then stgen(1,2)=0.d0 stgen(2,2)=0.5d0 stgen(3,2)=0.5d0 ngen=2 else if (scan(str2,'B') /= 0) then stgen(1,2)=0.5d0 stgen(2,2)=0.d0 stgen(3,2)=0.5d0 ngen=2 else if (scan(str2,'C') /= 0) then stgen(1,2)=0.5d0 stgen(2,2)=0.5d0 stgen(3,2)=0.d0 ngen=2 else if (scan(str2,'I') /= 0) then stgen(:,2)=0.5d0 ngen=2 else if (scan(str2,'R') /= 0) then stgen(1,2)=0.6666666666666666667d0 stgen(2,2)=0.3333333333333333333d0 stgen(3,2)=0.3333333333333333333d0 stgen(1,3)=0.3333333333333333333d0 stgen(2,3)=0.6666666666666666667d0 stgen(3,3)=0.6666666666666666667d0 ngen=3 else if (scan(str2,'S') /= 0) then stgen(1,2)=0.3333333333333333333d0 stgen(2,2)=0.3333333333333333333d0 stgen(3,2)=0.6666666666666666667d0 stgen(1,3)=0.6666666666666666667d0 stgen(2,3)=0.6666666666666666667d0 stgen(3,3)=0.3333333333333333333d0 ngen=3 else if (scan(str2,'T') /= 0) then stgen(1,2)=0.3333333333333333333d0 stgen(2,2)=0.6666666666666666667d0 stgen(3,2)=0.3333333333333333333d0 stgen(1,3)=0.6666666666666666667d0 stgen(2,3)=0.3333333333333333333d0 stgen(3,3)=0.6666666666666666667d0 ngen=3 else if (scan(str2,'F') /= 0) then stgen(1,2)=0.d0 stgen(2,2)=0.5d0 stgen(3,2)=0.5d0 stgen(1,3)=0.5d0 stgen(2,3)=0.d0 stgen(3,3)=0.5d0 stgen(1,4)=0.5d0 stgen(2,4)=0.5d0 stgen(3,4)=0.d0 ngen=4 else write(*,*) write(*,'("Error(seitzgen): Lattice symbol ''",A,"'' not found")') & trim(str2) write(*,*) stop end if ! set the rotations to the identity do i=1,ngen srgen(1,1,i)=1.d0; srgen(1,2,i)=0.d0; srgen(1,3,i)=0.d0 srgen(2,1,i)=0.d0; srgen(2,2,i)=1.d0; srgen(2,3,i)=0.d0 srgen(3,1,i)=0.d0; srgen(3,2,i)=0.d0; srgen(3,3,i)=1.d0 end do ! check if lattice is centrosymmetric if (scan(str2,'-') /= 0) then do i=ngen+1,2*ngen srgen(:,:,i)=-srgen(:,:,i-ngen) stgen(:,i)=stgen(:,i-ngen) end do ngen=2*ngen end if end if !-------------------------------! ! rotation-translations ! !-------------------------------! if (n >= 2) then ! determine if rotation is proper or improper if (scan(str2,'-') == 1) then pr=.false. ! remove the minus sign str3=str2(2:) str2=str3 else pr=.true. end if ! determine the order of rotation if (scan(str2,'1') == 1) then no=1 else if (scan(str2,'2') == 1) then no=2 else if (scan(str2,'3') == 1) then no=3 else if (scan(str2,'4') == 1) then no=4 else if (scan(str2,'6') == 1) then no=6 else write(*,*) write(*,'("Error(seitzgen): invalid rotation order for Hall symbol ''",A,& &"''")') trim(hall) write(*,*) stop end if ! determine the axis of rotation if (scan(str2,'x') /= 0) then ! a axis axis=1 else if (scan(str2,'y') /= 0) then ! b axis axis=2 else if (scan(str2,'z') /= 0) then ! c axis axis=3 else if (scan(str2,'"') /= 0) then ! a+b axis=5 else if (scan(str2,'*') /= 0) then ! a+b+c axis axis=6 else if (n == 2) then ! default first rotation is along c axis=3 else if ((n == 3).and.(no == 2)) then ! default second rotation if ((nop == 2).or.(nop == 4)) then ! a axis axis=1 else if ((nop == 3).or.(nop == 6)) then ! a-b axis axis=4 else write(*,*) write(*,'("Error(seitzgen): malformed Hall symbol ''",A,"''")') trim(hall) write(*,'(" for default second rotation")') write(*,*) stop end if else if ((n == 4).and.(no == 3)) then ! third rotation around a+b+c axis axis=6 else if (no == 1) then ! arbitrary axis for identity axis=1 else write(*,*) write(*,'("Error(seitzgen): malformed Hall symbol ''",A,"''")') trim(hall) write(*,*) stop end if ! determine axis vector av(:)=0.d0 if (axis == 1) then ! a axis av(1)=1.d0 else if (axis == 2) then ! b axis av(2)=1.d0 else if (axis == 3) then ! c axis av(3)=1.d0 else if (axis == 4) then ! a-b axis av(1)=1.d0 av(2)=-1.d0 else if (axis == 5) then ! a+b axis av(1)=1.d0 av(2)=1.d0 else if (axis == 6) then ! a+b+c axis av(:)=1.d0 end if ! compute the rotation part of the Seitz matrix if (axis == 1) then ! a axis if (no == 1) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 else if (no == 2) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)=-1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)=-1.d0 else if (no == 3) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 0.d0; r(2,3)=-1.d0 r(3,1)= 0.d0; r(3,2)= 1.d0; r(3,3)=-1.d0 else if (no == 4) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 0.d0; r(2,3)=-1.d0 r(3,1)= 0.d0; r(3,2)= 1.d0; r(3,3)= 0.d0 else if (no == 6) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)=-1.d0 r(3,1)= 0.d0; r(3,2)= 1.d0; r(3,3)= 0.d0 end if else if (axis == 2) then ! b axis if (no == 1) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 else if (no == 2) then r(1,1)=-1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)=-1.d0 else if (no == 3) then r(1,1)=-1.d0; r(1,2)= 0.d0; r(1,3)= 1.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)=-1.d0; r(3,2)= 0.d0; r(3,3)= 0.d0 else if (no == 4) then r(1,1)= 0.d0; r(1,2)= 0.d0; r(1,3)= 1.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)=-1.d0; r(3,2)= 0.d0; r(3,3)= 0.d0 else if (no == 6) then r(1,1)= 0.d0; r(1,2)= 0.d0; r(1,3)= 1.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)=-1.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 end if else if (axis == 3) then ! c axis if (no == 1) then r(1,1)= 1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)= 1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 else if (no == 2) then r(1,1)=-1.d0; r(1,2)= 0.d0; r(1,3)= 0.d0 r(2,1)= 0.d0; r(2,2)=-1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 else if (no == 3) then r(1,1)= 0.d0; r(1,2)=-1.d0; r(1,3)= 0.d0 r(2,1)= 1.d0; r(2,2)=-1.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 else if (no == 4) then r(1,1)= 0.d0; r(1,2)=-1.d0; r(1,3)= 0.d0 r(2,1)= 1.d0; r(2,2)= 0.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 else if (no == 6) then r(1,1)= 1.d0; r(1,2)=-1.d0; r(1,3)= 0.d0 r(2,1)= 1.d0; r(2,2)= 0.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)= 1.d0 end if else if (axis == 4) then ! a-b axis r(1,1)= 0.d0; r(1,2)=-1.d0; r(1,3)= 0.d0 r(2,1)=-1.d0; r(2,2)= 0.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)=-1.d0 else if (axis == 5) then ! a+b axis r(1,1)= 0.d0; r(1,2)= 1.d0; r(1,3)= 0.d0 r(2,1)= 1.d0; r(2,2)= 0.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 0.d0; r(3,3)=-1.d0 else if (axis == 6) then ! a+b+c axis r(1,1)= 0.d0; r(1,2)= 0.d0; r(1,3)= 1.d0 r(2,1)= 1.d0; r(2,2)= 0.d0; r(2,3)= 0.d0 r(3,1)= 0.d0; r(3,2)= 1.d0; r(3,3)= 0.d0 end if ! check if axis is invariant with respect to rotation call r3mv(r,av,v1) t1=sum(abs(av(:)-v1(:))) if (t1 > eps) then write(*,*) write(*,'("Error(seitzgen): axis not invariant with respect to rotation")') write(*,'(" for Hall symbol ''",A,"''")') trim(hall) write(*,*) stop end if ! apply inverse for improper rotation if (.not.pr) r(:,:)=-r(:,:) ! increment Seitz matrix count ngen=ngen+1 ! store rotation in main array srgen(:,:,ngen)=r(:,:) ! remove rotation symbol str3=str2(2:) str2=str3 ! determine translations stgen(:,ngen)=0.d0 if (scan(str2,'a') /= 0) then stgen(1,ngen)=stgen(1,ngen)+0.5d0 end if if (scan(str2,'b') /= 0) then stgen(2,ngen)=stgen(2,ngen)+0.5d0 end if if (scan(str2,'c') /= 0) then stgen(3,ngen)=stgen(3,ngen)+0.5d0 end if if (scan(str2,'n') /= 0) then stgen(:,ngen)=stgen(:,ngen)+0.5d0 end if if (scan(str2,'u') /= 0) then stgen(1,ngen)=stgen(1,ngen)+0.25d0 end if if (scan(str2,'v') /= 0) then stgen(2,ngen)=stgen(2,ngen)+0.25d0 end if if (scan(str2,'w') /= 0) then stgen(3,ngen)=stgen(3,ngen)+0.25d0 end if if (scan(str2,'d') /= 0) then stgen(:,ngen)=stgen(:,ngen)+0.25d0 end if if (scan(str2,'1') /= 0) then if (no == 3) then stgen(:,ngen)=stgen(:,ngen)+0.3333333333333333333d0*av(:) else if (no == 4) then stgen(:,ngen)=stgen(:,ngen)+0.25d0*av(:) else if (no == 6) then stgen(:,ngen)=stgen(:,ngen)+0.1666666666666666667d0*av(:) end if else if (scan(str2,'2') /= 0) then if (no == 3) then stgen(:,ngen)=stgen(:,ngen)+0.6666666666666666667d0*av(:) else if (no == 6) then stgen(:,ngen)=stgen(:,ngen)+0.3333333333333333333d0*av(:) end if else if (scan(str2,'3') /= 0) then if (no == 4) then stgen(:,ngen)=stgen(:,ngen)+0.75d0*av(:) end if else if (scan(str2,'4') /= 0) then if (no == 6) then stgen(:,ngen)=stgen(:,ngen)+0.6666666666666666667d0*av(:) end if else if (scan(str2,'5') /= 0) then if (no == 6) then stgen(:,ngen)=stgen(:,ngen)+0.8333333333333333333d0*av(:) end if end if end if str3=adjustl(str1(m:)) str1=str3 nop=no goto 10 20 continue ! map translations to [0,1) do i=1,ngen call r3frac(eps,stgen(:,i)) end do return end subroutine elk-10.4.5/src/spacegroup/PaxHeaders/sgsymb.f900000644000000000000000000000013214760372375016233 xustar0030 mtime=1740764413.033352483 30 atime=1740764413.032352478 30 ctime=1740764413.033352483 elk-10.4.5/src/spacegroup/sgsymb.f900000644002504400250440000010040014760372375020750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: sgsymb ! !INTERFACE: subroutine sgsymb(hrmg,num,schn,hall) ! !INPUT/OUTPUT PARAMETERS: ! hrmg : Hermann-Mauguin symbol (in,character(20)) ! num : space group number (out,character(20)) ! schn : Schoenflies symbol (out,character(20)) ! hall : Hall symbol (out,character(20)) ! !DESCRIPTION: ! Returns the space group number, Schoenflies and Hall symbols given the ! Hermann-Mauguin symbol. The routine is case-sensitive. With acknowledgements ! to Ralf W. Grosse-Kunstleve and the tables available at ! {\tt http://cci.lbl.gov/sginfo/}. ! ! !REVISION HISTORY: ! Created October 2006 (JKD) !EOP !BOC implicit none ! arguments character(20), intent(in) :: hrmg character(20), intent(out) :: num character(20), intent(out) :: schn character(20), intent(out) :: hall select case(trim(adjustl(hrmg))) case('P1') num='1' schn='C1^1' hall='P 1' case('P-1') num='2' schn='Ci^1' hall='-P 1' case('P2:b') num='3:b' schn='C2^1' hall='P 2y' case('P2:c') num='3:c' schn='C2^1' hall='P 2' case('P2:a') num='3:a' schn='C2^1' hall='P 2x' case('P21:b') num='4:b' schn='C2^2' hall='P 2yb' case('P21:c') num='4:c' schn='C2^2' hall='P 2c' case('P21:a') num='4:a' schn='C2^2' hall='P 2xa' case('C2:b1') num='5:b1' schn='C2^3' hall='C 2y' case('C2:b2') num='5:b2' schn='C2^3' hall='A 2y' case('C2:b3') num='5:b3' schn='C2^3' hall='I 2y' case('C2:c1') num='5:c1' schn='C2^3' hall='A 2' case('C2:c2') num='5:c2' schn='C2^3' hall='B 2' case('C2:c3') num='5:c3' schn='C2^3' hall='I 2' case('C2:a1') num='5:a1' schn='C2^3' hall='B 2x' case('C2:a2') num='5:a2' schn='C2^3' hall='C 2x' case('C2:a3') num='5:a3' schn='C2^3' hall='I 2x' case('Pm:b') num='6:b' schn='Cs^1' hall='P -2y' case('Pm:c') num='6:c' schn='Cs^1' hall='P -2' case('Pm:a') num='6:a' schn='Cs^1' hall='P -2x' case('Pc:b1') num='7:b1' schn='Cs^2' hall='P -2yc' case('Pc:b2') num='7:b2' schn='Cs^2' hall='P -2yac' case('Pc:b3') num='7:b3' schn='Cs^2' hall='P -2ya' case('Pc:c1') num='7:c1' schn='Cs^2' hall='P -2a' case('Pc:c2') num='7:c2' schn='Cs^2' hall='P -2ab' case('Pc:c3') num='7:c3' schn='Cs^2' hall='P -2b' case('Pc:a1') num='7:a1' schn='Cs^2' hall='P -2xb' case('Pc:a2') num='7:a2' schn='Cs^2' hall='P -2xbc' case('Pc:a3') num='7:a3' schn='Cs^2' hall='P -2xc' case('Cm:b1') num='8:b1' schn='Cs^3' hall='C -2y' case('Cm:b2') num='8:b2' schn='Cs^3' hall='A -2y' case('Cm:b3') num='8:b3' schn='Cs^3' hall='I -2y' case('Cm:c1') num='8:c1' schn='Cs^3' hall='A -2' case('Cm:c2') num='8:c2' schn='Cs^3' hall='B -2' case('Cm:c3') num='8:c3' schn='Cs^3' hall='I -2' case('Cm:a1') num='8:a1' schn='Cs^3' hall='B -2x' case('Cm:a2') num='8:a2' schn='Cs^3' hall='C -2x' case('Cm:a3') num='8:a3' schn='Cs^3' hall='I -2x' case('Cc:b1') num='9:b1' schn='Cs^4' hall='C -2yc' case('Cc:b2') num='9:b2' schn='Cs^4' hall='A -2yac' case('Cc:b3') num='9:b3' schn='Cs^4' hall='I -2ya' case('Cc:-b1') num='9:-b1' schn='Cs^4' hall='A -2ya' case('Cc:-b2') num='9:-b2' schn='Cs^4' hall='C -2ybc' case('Cc:-b3') num='9:-b3' schn='Cs^4' hall='I -2yc' case('Cc:c1') num='9:c1' schn='Cs^4' hall='A -2a' case('Cc:c2') num='9:c2' schn='Cs^4' hall='B -2bc' case('Cc:c3') num='9:c3' schn='Cs^4' hall='I -2b' case('Cc:-c1') num='9:-c1' schn='Cs^4' hall='B -2b' case('Cc:-c2') num='9:-c2' schn='Cs^4' hall='A -2ac' case('Cc:-c3') num='9:-c3' schn='Cs^4' hall='I -2a' case('Cc:a1') num='9:a1' schn='Cs^4' hall='B -2xb' case('Cc:a2') num='9:a2' schn='Cs^4' hall='C -2xbc' case('Cc:a3') num='9:a3' schn='Cs^4' hall='I -2xc' case('Cc:-a1') num='9:-a1' schn='Cs^4' hall='C -2xc' case('Cc:-a2') num='9:-a2' schn='Cs^4' hall='B -2xbc' case('Cc:-a3') num='9:-a3' schn='Cs^4' hall='I -2xb' case('P2/m:b') num='10:b' schn='C2h^1' hall='-P 2y' case('P2/m:c') num='10:c' schn='C2h^1' hall='-P 2' case('P2/m:a') num='10:a' schn='C2h^1' hall='-P 2x' case('P21/m:b') num='11:b' schn='C2h^2' hall='-P 2yb' case('P21/m:c') num='11:c' schn='C2h^2' hall='-P 2c' case('P21/m:a') num='11:a' schn='C2h^2' hall='-P 2xa' case('C2/m:b1') num='12:b1' schn='C2h^3' hall='-C 2y' case('C2/m:b2') num='12:b2' schn='C2h^3' hall='-A 2y' case('C2/m:b3') num='12:b3' schn='C2h^3' hall='-I 2y' case('C2/m:c1') num='12:c1' schn='C2h^3' hall='-A 2' case('C2/m:c2') num='12:c2' schn='C2h^3' hall='-B 2' case('C2/m:c3') num='12:c3' schn='C2h^3' hall='-I 2' case('C2/m:a1') num='12:a1' schn='C2h^3' hall='-B 2x' case('C2/m:a2') num='12:a2' schn='C2h^3' hall='-C 2x' case('C2/m:a3') num='12:a3' schn='C2h^3' hall='-I 2x' case('P2/c:b1') num='13:b1' schn='C2h^4' hall='-P 2yc' case('P2/c:b2') num='13:b2' schn='C2h^4' hall='-P 2yac' case('P2/c:b3') num='13:b3' schn='C2h^4' hall='-P 2ya' case('P2/c:c1') num='13:c1' schn='C2h^4' hall='-P 2a' case('P2/c:c2') num='13:c2' schn='C2h^4' hall='-P 2ab' case('P2/c:c3') num='13:c3' schn='C2h^4' hall='-P 2b' case('P2/c:a1') num='13:a1' schn='C2h^4' hall='-P 2xb' case('P2/c:a2') num='13:a2' schn='C2h^4' hall='-P 2xbc' case('P2/c:a3') num='13:a3' schn='C2h^4' hall='-P 2xc' case('P21/c:b1') num='14:b1' schn='C2h^5' hall='-P 2ybc' case('P21/c:b2') num='14:b2' schn='C2h^5' hall='-P 2yn' case('P21/c:b3') num='14:b3' schn='C2h^5' hall='-P 2yab' case('P21/c:c1') num='14:c1' schn='C2h^5' hall='-P 2ac' case('P21/c:c2') num='14:c2' schn='C2h^5' hall='-P 2n' case('P21/c:c3') num='14:c3' schn='C2h^5' hall='-P 2bc' case('P21/c:a1') num='14:a1' schn='C2h^5' hall='-P 2xab' case('P21/c:a2') num='14:a2' schn='C2h^5' hall='-P 2xn' case('P21/c:a3') num='14:a3' schn='C2h^5' hall='-P 2xac' case('C2/c:b1') num='15:b1' schn='C2h^6' hall='-C 2yc' case('C2/c:b2') num='15:b2' schn='C2h^6' hall='-A 2yac' case('C2/c:b3') num='15:b3' schn='C2h^6' hall='-I 2ya' case('C2/c:-b1') num='15:-b1' schn='C2h^6' hall='-A 2ya' case('C2/c:-b2') num='15:-b2' schn='C2h^6' hall='-C 2ybc' case('C2/c:-b3') num='15:-b3' schn='C2h^6' hall='-I 2yc' case('C2/c:c1') num='15:c1' schn='C2h^6' hall='-A 2a' case('C2/c:c2') num='15:c2' schn='C2h^6' hall='-B 2bc' case('C2/c:c3') num='15:c3' schn='C2h^6' hall='-I 2b' case('C2/c:-c1') num='15:-c1' schn='C2h^6' hall='-B 2b' case('C2/c:-c2') num='15:-c2' schn='C2h^6' hall='-A 2ac' case('C2/c:-c3') num='15:-c3' schn='C2h^6' hall='-I 2a' case('C2/c:a1') num='15:a1' schn='C2h^6' hall='-B 2xb' case('C2/c:a2') num='15:a2' schn='C2h^6' hall='-C 2xbc' case('C2/c:a3') num='15:a3' schn='C2h^6' hall='-I 2xc' case('C2/c:-a1') num='15:-a1' schn='C2h^6' hall='-C 2xc' case('C2/c:-a2') num='15:-a2' schn='C2h^6' hall='-B 2xbc' case('C2/c:-a3') num='15:-a3' schn='C2h^6' hall='-I 2xb' case('P222') num='16' schn='D2^1' hall='P 2 2' case('P2221') num='17' schn='D2^2' hall='P 2c 2' case('P2122') num='17:cab' schn='D2^2' hall='P 2a 2a' case('P2212') num='17:bca' schn='D2^2' hall='P 2 2b' case('P21212') num='18' schn='D2^3' hall='P 2 2ab' case('P22121') num='18:cab' schn='D2^3' hall='P 2bc 2' case('P21221') num='18:bca' schn='D2^3' hall='P 2ac 2ac' case('P212121') num='19' schn='D2^4' hall='P 2ac 2ab' case('C2221') num='20' schn='D2^5' hall='C 2c 2' case('A2122') num='20:cab' schn='D2^5' hall='A 2a 2a' case('B2212') num='20:bca' schn='D2^5' hall='B 2 2b' case('C222') num='21' schn='D2^6' hall='C 2 2' case('A222') num='21:cab' schn='D2^6' hall='A 2 2' case('B222') num='21:bca' schn='D2^6' hall='B 2 2' case('F222') num='22' schn='D2^7' hall='F 2 2' case('I222') num='23' schn='D2^8' hall='I 2 2' case('I212121') num='24' schn='D2^9' hall='I 2b 2c' case('Pmm2') num='25' schn='C2v^1' hall='P 2 -2' case('P2mm') num='25:cab' schn='C2v^1' hall='P -2 2' case('Pm2m') num='25:bca' schn='C2v^1' hall='P -2 -2' case('Pmc21') num='26' schn='C2v^2' hall='P 2c -2' case('Pcm21') num='26:ba-c' schn='C2v^2' hall='P 2c -2c' case('P21ma') num='26:cab' schn='C2v^2' hall='P -2a 2a' case('P21am') num='26:-cba' schn='C2v^2' hall='P -2 2a' case('Pb21m') num='26:bca' schn='C2v^2' hall='P -2 -2b' case('Pm21b') num='26:a-cb' schn='C2v^2' hall='P -2b -2' case('Pcc2') num='27' schn='C2v^3' hall='P 2 -2c' case('P2aa') num='27:cab' schn='C2v^3' hall='P -2a 2' case('Pb2b') num='27:bca' schn='C2v^3' hall='P -2b -2b' case('Pma2') num='28' schn='C2v^4' hall='P 2 -2a' case('Pbm2') num='28:ba-c' schn='C2v^4' hall='P 2 -2b' case('P2mb') num='28:cab' schn='C2v^4' hall='P -2b 2' case('P2cm') num='28:-cba' schn='C2v^4' hall='P -2c 2' case('Pc2m') num='28:bca' schn='C2v^4' hall='P -2c -2c' case('Pm2a') num='28:a-cb' schn='C2v^4' hall='P -2a -2a' case('Pca21') num='29' schn='C2v^5' hall='P 2c -2ac' case('Pbc21') num='29:ba-c' schn='C2v^5' hall='P 2c -2b' case('P21ab') num='29:cab' schn='C2v^5' hall='P -2b 2a' case('P21ca') num='29:-cba' schn='C2v^5' hall='P -2ac 2a' case('Pc21b') num='29:bca' schn='C2v^5' hall='P -2bc -2c' case('Pb21a') num='29:a-cb' schn='C2v^5' hall='P -2a -2ab' case('Pnc2') num='30' schn='C2v^6' hall='P 2 -2bc' case('Pcn2') num='30:ba-c' schn='C2v^6' hall='P 2 -2ac' case('P2na') num='30:cab' schn='C2v^6' hall='P -2ac 2' case('P2an') num='30:-cba' schn='C2v^6' hall='P -2ab 2' case('Pb2n') num='30:bca' schn='C2v^6' hall='P -2ab -2ab' case('Pn2b') num='30:a-cb' schn='C2v^6' hall='P -2bc -2bc' case('Pmn21') num='31' schn='C2v^7' hall='P 2ac -2' case('Pnm21') num='31:ba-c' schn='C2v^7' hall='P 2bc -2bc' case('P21mn') num='31:cab' schn='C2v^7' hall='P -2ab 2ab' case('P21nm') num='31:-cba' schn='C2v^7' hall='P -2 2ac' case('Pn21m') num='31:bca' schn='C2v^7' hall='P -2 -2bc' case('Pm21n') num='31:a-cb' schn='C2v^7' hall='P -2ab -2' case('Pba2') num='32' schn='C2v^8' hall='P 2 -2ab' case('P2cb') num='32:cab' schn='C2v^8' hall='P -2bc 2' case('Pc2a') num='32:bca' schn='C2v^8' hall='P -2ac -2ac' case('Pna21') num='33' schn='C2v^9' hall='P 2c -2n' case('Pbn21') num='33:ba-c' schn='C2v^9' hall='P 2c -2ab' case('P21nb') num='33:cab' schn='C2v^9' hall='P -2bc 2a' case('P21cn') num='33:-cba' schn='C2v^9' hall='P -2n 2a' case('Pc21n') num='33:bca' schn='C2v^9' hall='P -2n -2ac' case('Pn21a') num='33:a-cb' schn='C2v^9' hall='P -2ac -2n' case('Pnn2') num='34' schn='C2v^10' hall='P 2 -2n' case('P2nn') num='34:cab' schn='C2v^10' hall='P -2n 2' case('Pn2n') num='34:bca' schn='C2v^10' hall='P -2n -2n' case('Cmm2') num='35' schn='C2v^11' hall='C 2 -2' case('A2mm') num='35:cab' schn='C2v^11' hall='A -2 2' case('Bm2m') num='35:bca' schn='C2v^11' hall='B -2 -2' case('Cmc21') num='36' schn='C2v^12' hall='C 2c -2' case('Ccm21') num='36:ba-c' schn='C2v^12' hall='C 2c -2c' case('A21ma') num='36:cab' schn='C2v^12' hall='A -2a 2a' case('A21am') num='36:-cba' schn='C2v^12' hall='A -2 2a' case('Bb21m') num='36:bca' schn='C2v^12' hall='B -2 -2b' case('Bm21b') num='36:a-cb' schn='C2v^12' hall='B -2b -2' case('Ccc2') num='37' schn='C2v^13' hall='C 2 -2c' case('A2aa') num='37:cab' schn='C2v^13' hall='A -2a 2' case('Bb2b') num='37:bca' schn='C2v^13' hall='B -2b -2b' case('Amm2') num='38' schn='C2v^14' hall='A 2 -2' case('Bmm2') num='38:ba-c' schn='C2v^14' hall='B 2 -2' case('B2mm') num='38:cab' schn='C2v^14' hall='B -2 2' case('C2mm') num='38:-cba' schn='C2v^14' hall='C -2 2' case('Cm2m') num='38:bca' schn='C2v^14' hall='C -2 -2' case('Am2m') num='38:a-cb' schn='C2v^14' hall='A -2 -2' case('Abm2') num='39' schn='C2v^15' hall='A 2 -2c' case('Bma2') num='39:ba-c' schn='C2v^15' hall='B 2 -2c' case('B2cm') num='39:cab' schn='C2v^15' hall='B -2c 2' case('C2mb') num='39:-cba' schn='C2v^15' hall='C -2b 2' case('Cm2a') num='39:bca' schn='C2v^15' hall='C -2b -2b' case('Ac2m') num='39:a-cb' schn='C2v^15' hall='A -2c -2c' case('Ama2') num='40' schn='C2v^16' hall='A 2 -2a' case('Bbm2') num='40:ba-c' schn='C2v^16' hall='B 2 -2b' case('B2mb') num='40:cab' schn='C2v^16' hall='B -2b 2' case('C2cm') num='40:-cba' schn='C2v^16' hall='C -2c 2' case('Cc2m') num='40:bca' schn='C2v^16' hall='C -2c -2c' case('Am2a') num='40:a-cb' schn='C2v^16' hall='A -2a -2a' case('Aba2') num='41' schn='C2v^17' hall='A 2 -2ac' case('Bba2') num='41:ba-c' schn='C2v^17' hall='B 2 -2bc' case('B2cb') num='41:cab' schn='C2v^17' hall='B -2bc 2' case('C2cb') num='41:-cba' schn='C2v^17' hall='C -2bc 2' case('Cc2a') num='41:bca' schn='C2v^17' hall='C -2bc -2bc' case('Ac2a') num='41:a-cb' schn='C2v^17' hall='A -2ac -2ac' case('Fmm2') num='42' schn='C2v^18' hall='F 2 -2' case('F2mm') num='42:cab' schn='C2v^18' hall='F -2 2' case('Fm2m') num='42:bca' schn='C2v^18' hall='F -2 -2' case('Fdd2') num='43' schn='C2v^19' hall='F 2 -2d' case('F2dd') num='43:cab' schn='C2v^19' hall='F -2d 2' case('Fd2d') num='43:bca' schn='C2v^19' hall='F -2d -2d' case('Imm2') num='44' schn='C2v^20' hall='I 2 -2' case('I2mm') num='44:cab' schn='C2v^20' hall='I -2 2' case('Im2m') num='44:bca' schn='C2v^20' hall='I -2 -2' case('Iba2') num='45' schn='C2v^21' hall='I 2 -2c' case('I2cb') num='45:cab' schn='C2v^21' hall='I -2a 2' case('Ic2a') num='45:bca' schn='C2v^21' hall='I -2b -2b' case('Ima2') num='46' schn='C2v^22' hall='I 2 -2a' case('Ibm2') num='46:ba-c' schn='C2v^22' hall='I 2 -2b' case('I2mb') num='46:cab' schn='C2v^22' hall='I -2b 2' case('I2cm') num='46:-cba' schn='C2v^22' hall='I -2c 2' case('Ic2m') num='46:bca' schn='C2v^22' hall='I -2c -2c' case('Im2a') num='46:a-cb' schn='C2v^22' hall='I -2a -2a' case('Pmmm') num='47' schn='D2h^1' hall='-P 2 2' case('Pnnn:1') num='48:1' schn='D2h^2' hall='P 2 2 -1n' case('Pnnn:2') num='48:2' schn='D2h^2' hall='-P 2ab 2bc' case('Pccm') num='49' schn='D2h^3' hall='-P 2 2c' case('Pmaa') num='49:cab' schn='D2h^3' hall='-P 2a 2' case('Pbmb') num='49:bca' schn='D2h^3' hall='-P 2b 2b' case('Pban:1') num='50:1' schn='D2h^4' hall='P 2 2 -1ab' case('Pban:2') num='50:2' schn='D2h^4' hall='-P 2ab 2b' case('Pncb:1') num='50:1cab' schn='D2h^4' hall='P 2 2 -1bc' case('Pncb:2') num='50:2cab' schn='D2h^4' hall='-P 2b 2bc' case('Pcna:1') num='50:1bca' schn='D2h^4' hall='P 2 2 -1ac' case('Pcna:2') num='50:2bca' schn='D2h^4' hall='-P 2a 2c' case('Pmma') num='51' schn='D2h^5' hall='-P 2a 2a' case('Pmmb') num='51:ba-c' schn='D2h^5' hall='-P 2b 2' case('Pbmm') num='51:cab' schn='D2h^5' hall='-P 2 2b' case('Pcmm') num='51:-cba' schn='D2h^5' hall='-P 2c 2c' case('Pmcm') num='51:bca' schn='D2h^5' hall='-P 2c 2' case('Pmam') num='51:a-cb' schn='D2h^5' hall='-P 2 2a' case('Pnna') num='52' schn='D2h^6' hall='-P 2a 2bc' case('Pnnb') num='52:ba-c' schn='D2h^6' hall='-P 2b 2n' case('Pbnn') num='52:cab' schn='D2h^6' hall='-P 2n 2b' case('Pcnn') num='52:-cba' schn='D2h^6' hall='-P 2ab 2c' case('Pncn') num='52:bca' schn='D2h^6' hall='-P 2ab 2n' case('Pnan') num='52:a-cb' schn='D2h^6' hall='-P 2n 2bc' case('Pmna') num='53' schn='D2h^7' hall='-P 2ac 2' case('Pnmb') num='53:ba-c' schn='D2h^7' hall='-P 2bc 2bc' case('Pbmn') num='53:cab' schn='D2h^7' hall='-P 2ab 2ab' case('Pcnm') num='53:-cba' schn='D2h^7' hall='-P 2 2ac' case('Pncm') num='53:bca' schn='D2h^7' hall='-P 2 2bc' case('Pman') num='53:a-cb' schn='D2h^7' hall='-P 2ab 2' case('Pcca') num='54' schn='D2h^8' hall='-P 2a 2ac' case('Pccb') num='54:ba-c' schn='D2h^8' hall='-P 2b 2c' case('Pbaa') num='54:cab' schn='D2h^8' hall='-P 2a 2b' case('Pcaa') num='54:-cba' schn='D2h^8' hall='-P 2ac 2c' case('Pbcb') num='54:bca' schn='D2h^8' hall='-P 2bc 2b' case('Pbab') num='54:a-cb' schn='D2h^8' hall='-P 2b 2ab' case('Pbam') num='55' schn='D2h^9' hall='-P 2 2ab' case('Pmcb') num='55:cab' schn='D2h^9' hall='-P 2bc 2' case('Pcma') num='55:bca' schn='D2h^9' hall='-P 2ac 2ac' case('Pccn') num='56' schn='D2h^10' hall='-P 2ab 2ac' case('Pnaa') num='56:cab' schn='D2h^10' hall='-P 2ac 2bc' case('Pbnb') num='56:bca' schn='D2h^10' hall='-P 2bc 2ab' case('Pbcm') num='57' schn='D2h^11' hall='-P 2c 2b' case('Pcam') num='57:ba-c' schn='D2h^11' hall='-P 2c 2ac' case('Pmca') num='57:cab' schn='D2h^11' hall='-P 2ac 2a' case('Pmab') num='57:-cba' schn='D2h^11' hall='-P 2b 2a' case('Pbma') num='57:bca' schn='D2h^11' hall='-P 2a 2ab' case('Pcmb') num='57:a-cb' schn='D2h^11' hall='-P 2bc 2c' case('Pnnm') num='58' schn='D2h^12' hall='-P 2 2n' case('Pmnn') num='58:cab' schn='D2h^12' hall='-P 2n 2' case('Pnmn') num='58:bca' schn='D2h^12' hall='-P 2n 2n' case('Pmmn:1') num='59:1' schn='D2h^13' hall='P 2 2ab -1ab' case('Pmmn:2') num='59:2' schn='D2h^13' hall='-P 2ab 2a' case('Pnmm:1') num='59:1cab' schn='D2h^13' hall='P 2bc 2 -1bc' case('Pnmm:2') num='59:2cab' schn='D2h^13' hall='-P 2c 2bc' case('Pmnm:1') num='59:1bca' schn='D2h^13' hall='P 2ac 2ac -1ac' case('Pmnm:2') num='59:2bca' schn='D2h^13' hall='-P 2c 2a' case('Pbcn') num='60' schn='D2h^14' hall='-P 2n 2ab' case('Pcan') num='60:ba-c' schn='D2h^14' hall='-P 2n 2c' case('Pnca') num='60:cab' schn='D2h^14' hall='-P 2a 2n' case('Pnab') num='60:-cba' schn='D2h^14' hall='-P 2bc 2n' case('Pbna') num='60:bca' schn='D2h^14' hall='-P 2ac 2b' case('Pcnb') num='60:a-cb' schn='D2h^14' hall='-P 2b 2ac' case('Pbca') num='61' schn='D2h^15' hall='-P 2ac 2ab' case('Pcab') num='61:ba-c' schn='D2h^15' hall='-P 2bc 2ac' case('Pnma') num='62' schn='D2h^16' hall='-P 2ac 2n' case('Pmnb') num='62:ba-c' schn='D2h^16' hall='-P 2bc 2a' case('Pbnm') num='62:cab' schn='D2h^16' hall='-P 2c 2ab' case('Pcmn') num='62:-cba' schn='D2h^16' hall='-P 2n 2ac' case('Pmcn') num='62:bca' schn='D2h^16' hall='-P 2n 2a' case('Pnam') num='62:a-cb' schn='D2h^16' hall='-P 2c 2n' case('Cmcm') num='63' schn='D2h^17' hall='-C 2c 2' case('Ccmm') num='63:ba-c' schn='D2h^17' hall='-C 2c 2c' case('Amma') num='63:cab' schn='D2h^17' hall='-A 2a 2a' case('Amam') num='63:-cba' schn='D2h^17' hall='-A 2 2a' case('Bbmm') num='63:bca' schn='D2h^17' hall='-B 2 2b' case('Bmmb') num='63:a-cb' schn='D2h^17' hall='-B 2b 2' case('Cmca') num='64' schn='D2h^18' hall='-C 2bc 2' case('Ccmb') num='64:ba-c' schn='D2h^18' hall='-C 2bc 2bc' case('Abma') num='64:cab' schn='D2h^18' hall='-A 2ac 2ac' case('Acam') num='64:-cba' schn='D2h^18' hall='-A 2 2ac' case('Bbcm') num='64:bca' schn='D2h^18' hall='-B 2 2bc' case('Bmab') num='64:a-cb' schn='D2h^18' hall='-B 2bc 2' case('Cmmm') num='65' schn='D2h^19' hall='-C 2 2' case('Ammm') num='65:cab' schn='D2h^19' hall='-A 2 2' case('Bmmm') num='65:bca' schn='D2h^19' hall='-B 2 2' case('Cccm') num='66' schn='D2h^20' hall='-C 2 2c' case('Amaa') num='66:cab' schn='D2h^20' hall='-A 2a 2' case('Bbmb') num='66:bca' schn='D2h^20' hall='-B 2b 2b' case('Cmma') num='67' schn='D2h^21' hall='-C 2b 2' case('Cmmb') num='67:ba-c' schn='D2h^21' hall='-C 2b 2b' case('Abmm') num='67:cab' schn='D2h^21' hall='-A 2c 2c' case('Acmm') num='67:-cba' schn='D2h^21' hall='-A 2 2c' case('Bmcm') num='67:bca' schn='D2h^21' hall='-B 2 2c' case('Bmam') num='67:a-cb' schn='D2h^21' hall='-B 2c 2' case('Ccca:1') num='68:1' schn='D2h^22' hall='C 2 2 -1bc' case('Ccca:2') num='68:2' schn='D2h^22' hall='-C 2b 2bc' case('Cccb:1') num='68:1ba-c' schn='D2h^22' hall='C 2 2 -1bc' case('Cccb:2') num='68:2ba-c' schn='D2h^22' hall='-C 2b 2c' case('Abaa:1') num='68:1cab' schn='D2h^22' hall='A 2 2 -1ac' case('Abaa:2') num='68:2cab' schn='D2h^22' hall='-A 2a 2c' case('Acaa:1') num='68:1-cba' schn='D2h^22' hall='A 2 2 -1ac' case('Acaa:2') num='68:2-cba' schn='D2h^22' hall='-A 2ac 2c' case('Bbcb:1') num='68:1bca' schn='D2h^22' hall='B 2 2 -1bc' case('Bbcb:2') num='68:2bca' schn='D2h^22' hall='-B 2bc 2b' case('Bbab:1') num='68:1a-cb' schn='D2h^22' hall='B 2 2 -1bc' case('Bbab:2') num='68:2a-cb' schn='D2h^22' hall='-B 2b 2bc' case('Fmmm') num='69' schn='D2h^23' hall='-F 2 2' case('Fddd:1') num='70:1' schn='D2h^24' hall='F 2 2 -1d' case('Fddd:2') num='70:2' schn='D2h^24' hall='-F 2uv 2vw' case('Immm') num='71' schn='D2h^25' hall='-I 2 2' case('Ibam') num='72' schn='D2h^26' hall='-I 2 2c' case('Imcb') num='72:cab' schn='D2h^26' hall='-I 2a 2' case('Icma') num='72:bca' schn='D2h^26' hall='-I 2b 2b' case('Ibca') num='73' schn='D2h^27' hall='-I 2b 2c' case('Icab') num='73:ba-c' schn='D2h^27' hall='-I 2a 2b' case('Imma') num='74' schn='D2h^28' hall='-I 2b 2' case('Immb') num='74:ba-c' schn='D2h^28' hall='-I 2a 2a' case('Ibmm') num='74:cab' schn='D2h^28' hall='-I 2c 2c' case('Icmm') num='74:-cba' schn='D2h^28' hall='-I 2 2b' case('Imcm') num='74:bca' schn='D2h^28' hall='-I 2 2a' case('Imam') num='74:a-cb' schn='D2h^28' hall='-I 2c 2' case('P4') num='75' schn='C4^1' hall='P 4' case('P41') num='76' schn='C4^2' hall='P 4w' case('P42') num='77' schn='C4^3' hall='P 4c' case('P43') num='78' schn='C4^4' hall='P 4cw' case('I4') num='79' schn='C4^5' hall='I 4' case('I41') num='80' schn='C4^6' hall='I 4bw' case('P-4') num='81' schn='S4^1' hall='P -4' case('I-4') num='82' schn='S4^2' hall='I -4' case('P4/m') num='83' schn='C4h^1' hall='-P 4' case('P42/m') num='84' schn='C4h^2' hall='-P 4c' case('P4/n:1') num='85:1' schn='C4h^3' hall='P 4ab -1ab' case('P4/n:2') num='85:2' schn='C4h^3' hall='-P 4a' case('P42/n:1') num='86:1' schn='C4h^4' hall='P 4n -1n' case('P42/n:2') num='86:2' schn='C4h^4' hall='-P 4bc' case('I4/m') num='87' schn='C4h^5' hall='-I 4' case('I41/a:1') num='88:1' schn='C4h^6' hall='I 4bw -1bw' case('I41/a:2') num='88:2' schn='C4h^6' hall='-I 4ad' case('P422') num='89' schn='D4^1' hall='P 4 2' case('P4212') num='90' schn='D4^2' hall='P 4ab 2ab' case('P4122') num='91' schn='D4^3' hall='P 4w 2c' case('P41212') num='92' schn='D4^4' hall='P 4abw 2nw' case('P4222') num='93' schn='D4^5' hall='P 4c 2' case('P42212') num='94' schn='D4^6' hall='P 4n 2n' case('P4322') num='95' schn='D4^7' hall='P 4cw 2c' case('P43212') num='96' schn='D4^8' hall='P 4nw 2abw' case('I422') num='97' schn='D4^9' hall='I 4 2' case('I4122') num='98' schn='D4^10' hall='I 4bw 2bw' case('P4mm') num='99' schn='C4v^1' hall='P 4 -2' case('P4bm') num='100' schn='C4v^2' hall='P 4 -2ab' case('P42cm') num='101' schn='C4v^3' hall='P 4c -2c' case('P42nm') num='102' schn='C4v^4' hall='P 4n -2n' case('P4cc') num='103' schn='C4v^5' hall='P 4 -2c' case('P4nc') num='104' schn='C4v^6' hall='P 4 -2n' case('P42mc') num='105' schn='C4v^7' hall='P 4c -2' case('P42bc') num='106' schn='C4v^8' hall='P 4c -2ab' case('I4mm') num='107' schn='C4v^9' hall='I 4 -2' case('I4cm') num='108' schn='C4v^10' hall='I 4 -2c' case('I41md') num='109' schn='C4v^11' hall='I 4bw -2' case('I41cd') num='110' schn='C4v^12' hall='I 4bw -2c' case('P-42m') num='111' schn='D2d^1' hall='P -4 2' case('P-42c') num='112' schn='D2d^2' hall='P -4 2c' case('P-421m') num='113' schn='D2d^3' hall='P -4 2ab' case('P-421c') num='114' schn='D2d^4' hall='P -4 2n' case('P-4m2') num='115' schn='D2d^5' hall='P -4 -2' case('P-4c2') num='116' schn='D2d^6' hall='P -4 -2c' case('P-4b2') num='117' schn='D2d^7' hall='P -4 -2ab' case('P-4n2') num='118' schn='D2d^8' hall='P -4 -2n' case('I-4m2') num='119' schn='D2d^9' hall='I -4 -2' case('I-4c2') num='120' schn='D2d^10' hall='I -4 -2c' case('I-42m') num='121' schn='D2d^11' hall='I -4 2' case('I-42d') num='122' schn='D2d^12' hall='I -4 2bw' case('P4/mmm') num='123' schn='D4h^1' hall='-P 4 2' case('P4/mcc') num='124' schn='D4h^2' hall='-P 4 2c' case('P4/nbm:1') num='125:1' schn='D4h^3' hall='P 4 2 -1ab' case('P4/nbm:2') num='125:2' schn='D4h^3' hall='-P 4a 2b' case('P4/nnc:1') num='126:1' schn='D4h^4' hall='P 4 2 -1n' case('P4/nnc:2') num='126:2' schn='D4h^4' hall='-P 4a 2bc' case('P4/mbm') num='127' schn='D4h^5' hall='-P 4 2ab' case('P4/mnc') num='128' schn='D4h^6' hall='-P 4 2n' case('P4/nmm:1') num='129:1' schn='D4h^7' hall='P 4ab 2ab -1ab' case('P4/nmm:2') num='129:2' schn='D4h^7' hall='-P 4a 2a' case('P4/ncc:1') num='130:1' schn='D4h^8' hall='P 4ab 2n -1ab' case('P4/ncc:2') num='130:2' schn='D4h^8' hall='-P 4a 2ac' case('P42/mmc') num='131' schn='D4h^9' hall='-P 4c 2' case('P42/mcm') num='132' schn='D4h^10' hall='-P 4c 2c' case('P42/nbc:1') num='133:1' schn='D4h^11' hall='P 4n 2c -1n' case('P42/nbc:2') num='133:2' schn='D4h^11' hall='-P 4ac 2b' case('P42/nnm:1') num='134:1' schn='D4h^12' hall='P 4n 2 -1n' case('P42/nnm:2') num='134:2' schn='D4h^12' hall='-P 4ac 2bc' case('P42/mbc') num='135' schn='D4h^13' hall='-P 4c 2ab' case('P42/mnm') num='136' schn='D4h^14' hall='-P 4n 2n' case('P42/nmc:1') num='137:1' schn='D4h^15' hall='P 4n 2n -1n' case('P42/nmc:2') num='137:2' schn='D4h^15' hall='-P 4ac 2a' case('P42/ncm:1') num='138:1' schn='D4h^16' hall='P 4n 2ab -1n' case('P42/ncm:2') num='138:2' schn='D4h^16' hall='-P 4ac 2ac' case('I4/mmm') num='139' schn='D4h^17' hall='-I 4 2' case('I4/mcm') num='140' schn='D4h^18' hall='-I 4 2c' case('I41/amd:1') num='141:1' schn='D4h^19' hall='I 4bw 2bw -1bw' case('I41/amd:2') num='141:2' schn='D4h^19' hall='-I 4bd 2' case('I41/acd:1') num='142:1' schn='D4h^20' hall='I 4bw 2aw -1bw' case('I41/acd:2') num='142:2' schn='D4h^20' hall='-I 4bd 2c' case('P3') num='143' schn='C3^1' hall='P 3' case('P31') num='144' schn='C3^2' hall='P 31' case('P32') num='145' schn='C3^3' hall='P 32' case('R3:H') num='146:H' schn='C3^4' hall='R 3' case('R3:R') num='146:R' schn='C3^4' hall='P 3*' case('P-3') num='147' schn='C3i^1' hall='-P 3' case('R-3:H') num='148:H' schn='C3i^2' hall='-R 3' case('R-3:R') num='148:R' schn='C3i^2' hall='-P 3*' case('P312') num='149' schn='D3^1' hall='P 3 2' case('P321') num='150' schn='D3^2' hall='P 3 2"' case('P3112') num='151' schn='D3^3' hall='P 31 2c (0 0 1)' case('P3121') num='152' schn='D3^4' hall='P 31 2"' case('P3212') num='153' schn='D3^5' hall='P 32 2c (0 0 -1)' case('P3221') num='154' schn='D3^6' hall='P 32 2"' case('R32:H') num='155:H' schn='D3^7' hall='R 3 2"' case('R32:R') num='155:R' schn='D3^7' hall='P 3* 2' case('P3m1') num='156' schn='C3v^1' hall='P 3 -2"' case('P31m') num='157' schn='C3v^2' hall='P 3 -2' case('P3c1') num='158' schn='C3v^3' hall='P 3 -2"c' case('P31c') num='159' schn='C3v^4' hall='P 3 -2c' case('R3m:H') num='160:H' schn='C3v^5' hall='R 3 -2"' case('R3m:R') num='160:R' schn='C3v^5' hall='P 3* -2' case('R3c:H') num='161:H' schn='C3v^6' hall='R 3 -2"c' case('R3c:R') num='161:R' schn='C3v^6' hall='P 3* -2n' case('P-31m') num='162' schn='D3d^1' hall='-P 3 2' case('P-31c') num='163' schn='D3d^2' hall='-P 3 2c' case('P-3m1') num='164' schn='D3d^3' hall='-P 3 2"' case('P-3c1') num='165' schn='D3d^4' hall='-P 3 2"c' case('R-3m:H') num='166:H' schn='D3d^5' hall='-R 3 2"' case('R-3m:R') num='166:R' schn='D3d^5' hall='-P 3* 2' case('R-3c:H') num='167:H' schn='D3d^6' hall='-R 3 2"c' case('R-3c:R') num='167:R' schn='D3d^6' hall='-P 3* 2n' case('P6') num='168' schn='C6^1' hall='P 6' case('P61') num='169' schn='C6^2' hall='P 61' case('P65') num='170' schn='C6^3' hall='P 65' case('P62') num='171' schn='C6^4' hall='P 62' case('P64') num='172' schn='C6^5' hall='P 64' case('P63') num='173' schn='C6^6' hall='P 6c' case('P-6') num='174' schn='C3h^1' hall='P -6' case('P6/m') num='175' schn='C6h^1' hall='-P 6' case('P63/m') num='176' schn='C6h^2' hall='-P 6c' case('P622') num='177' schn='D6^1' hall='P 6 2' case('P6122') num='178' schn='D6^2' hall='P 61 2 (0 0 -1)' case('P6522') num='179' schn='D6^3' hall='P 65 2 (0 0 1)' case('P6222') num='180' schn='D6^4' hall='P 62 2c (0 0 1)' case('P6422') num='181' schn='D6^5' hall='P 64 2c (0 0 -1)' case('P6322') num='182' schn='D6^6' hall='P 6c 2c' case('P6mm') num='183' schn='C6v^1' hall='P 6 -2' case('P6cc') num='184' schn='C6v^2' hall='P 6 -2c' case('P63cm') num='185' schn='C6v^3' hall='P 6c -2' case('P63mc') num='186' schn='C6v^4' hall='P 6c -2c' case('P-6m2') num='187' schn='D3h^1' hall='P -6 2' case('P-6c2') num='188' schn='D3h^2' hall='P -6c 2' case('P-62m') num='189' schn='D3h^3' hall='P -6 -2' case('P-62c') num='190' schn='D3h^4' hall='P -6c -2c' case('P6/mmm') num='191' schn='D6h^1' hall='-P 6 2' case('P6/mcc') num='192' schn='D6h^2' hall='-P 6 2c' case('P63/mcm') num='193' schn='D6h^3' hall='-P 6c 2' case('P63/mmc') num='194' schn='D6h^4' hall='-P 6c 2c' case('P23') num='195' schn='T^1' hall='P 2 2 3' case('F23') num='196' schn='T^2' hall='F 2 2 3' case('I23') num='197' schn='T^3' hall='I 2 2 3' case('P213') num='198' schn='T^4' hall='P 2ac 2ab 3' case('I213') num='199' schn='T^5' hall='I 2b 2c 3' case('Pm-3') num='200' schn='Th^1' hall='-P 2 2 3' case('Pn-3:1') num='201:1' schn='Th^2' hall='P 2 2 3 -1n' case('Pn-3:2') num='201:2' schn='Th^2' hall='-P 2ab 2bc 3' case('Fm-3') num='202' schn='Th^3' hall='-F 2 2 3' case('Fd-3:1') num='203:1' schn='Th^4' hall='F 2 2 3 -1d' case('Fd-3:2') num='203:2' schn='Th^4' hall='-F 2uv 2vw 3' case('Im-3') num='204' schn='Th^5' hall='-I 2 2 3' case('Pa-3') num='205' schn='Th^6' hall='-P 2ac 2ab 3' case('Ia-3') num='206' schn='Th^7' hall='-I 2b 2c 3' case('P432') num='207' schn='O^1' hall='P 4 2 3' case('P4232') num='208' schn='O^2' hall='P 4n 2 3' case('F432') num='209' schn='O^3' hall='F 4 2 3' case('F4132') num='210' schn='O^4' hall='F 4d 2 3' case('I432') num='211' schn='O^5' hall='I 4 2 3' case('P4332') num='212' schn='O^6' hall='P 4acd 2ab 3' case('P4132') num='213' schn='O^7' hall='P 4bd 2ab 3' case('I4132') num='214' schn='O^8' hall='I 4bd 2c 3' case('P-43m') num='215' schn='Td^1' hall='P -4 2 3' case('F-43m') num='216' schn='Td^2' hall='F -4 2 3' case('I-43m') num='217' schn='Td^3' hall='I -4 2 3' case('P-43n') num='218' schn='Td^4' hall='P -4n 2 3' case('F-43c') num='219' schn='Td^5' hall='F -4c 2 3' case('I-43d') num='220' schn='Td^6' hall='I -4bd 2c 3' case('Pm-3m') num='221' schn='Oh^1' hall='-P 4 2 3' case('Pn-3n:1') num='222:1' schn='Oh^2' hall='P 4 2 3 -1n' case('Pn-3n:2') num='222:2' schn='Oh^2' hall='-P 4a 2bc 3' case('Pm-3n') num='223' schn='Oh^3' hall='-P 4n 2 3' case('Pn-3m:1') num='224:1' schn='Oh^4' hall='P 4n 2 3 -1n' case('Pn-3m:2') num='224:2' schn='Oh^4' hall='-P 4bc 2bc 3' case('Fm-3m') num='225' schn='Oh^5' hall='-F 4 2 3' case('Fm-3c') num='226' schn='Oh^6' hall='-F 4c 2 3' case('Fd-3m:1') num='227:1' schn='Oh^7' hall='F 4d 2 3 -1d' case('Fd-3m:2') num='227:2' schn='Oh^7' hall='-F 4vw 2vw 3' case('Fd-3c:1') num='228:1' schn='Oh^8' hall='F 4d 2 3 -1cd' case('Fd-3c:2') num='228:2' schn='Oh^8' hall='-F 4cvw 2vw 3' case('Im-3m') num='229' schn='Oh^9' hall='-I 4 2 3' case('Ia-3d') num='230' schn='Oh^10' hall='-I 4bd 2c 3' case default write(*,*) write(*,'("Error(sgsymb): Hermann-Mauguin symbol ''",A,"'' not found")') & trim(adjustl(hrmg)) write(*,*) stop end select return end subroutine !EOC elk-10.4.5/src/PaxHeaders/modmain.f900000644000000000000000000000013214760372376014204 xustar0030 mtime=1740764414.410359632 30 atime=1740764413.049352566 30 ctime=1740764414.410359632 elk-10.4.5/src/modmain.f900000644002504400250440000012771014760372376016736 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2009 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modmain !----------------------------! ! lattice parameters ! !----------------------------! ! lattice vectors stored column-wise real(8) avec(3,3),avec0(3,3),davec(3,3) ! inverse of lattice vector matrix real(8) ainv(3,3) ! reciprocal lattice vectors real(8) bvec(3,3),bvec0(3,3) ! inverse of reciprocal lattice vector matrix real(8) binv(3,3),binv0(3,3) ! unit cell volume real(8) omega,omega0 ! Brillouin zone volume real(8) omegabz ! any vector with length less than epslat is considered zero real(8) epslat !--------------------------! ! atomic variables ! !--------------------------! ! maximum allowed species integer, parameter :: maxspecies=8 ! maximum allowed atoms per species integer, parameter :: maxatoms=200 ! number of species integer nspecies ! number of atoms for each species integer natoms(maxspecies),natoms0(maxspecies) ! maximum number of atoms over all the species integer natmmax ! total number of atoms integer natmtot,natmtot0 ! index to atoms and species integer idxas(maxatoms,maxspecies) ! inverse atoms and species indices integer idxis(maxatoms*maxspecies),idxis0(maxatoms*maxspecies) integer idxia(maxatoms*maxspecies) ! molecule is .true. is the system is an isolated molecule logical molecule ! primcell is .true. if primitive unit cell is to be found automatically logical primcell,primcell0 ! atomic positions in lattice coordinates real(8) atposl(3,maxatoms,maxspecies),atposl0(3,maxatoms,maxspecies) real(8) datposl(3,maxatoms,maxspecies) ! atomic positions in Cartesian coordinates real(8) atposc(3,maxatoms,maxspecies),atposc0(3,maxatoms,maxspecies) ! magnitude of random displacements added to the atomic positions real(8) rndatposc ! tatdisp is .true. if small amplitude atomic displacements are to be included ! when calculating the Coulomb potential logical :: tatdisp=.false. ! trdatdv is .true. if the atomic displacements and velocities are to be read ! from file logical trdatdv ! atomic displacements and velocities in Cartesian coordinates real(8) atdvc(3,0:1,maxatoms,maxspecies) ! atomic damping force coefficient real(8) atdfc !----------------------------------! ! atomic species variables ! !----------------------------------! ! species files path character(256) sppath ! species filenames character(256) spfname(maxspecies) ! species name character(64) spname(maxspecies) ! species symbol character(64) spsymb(maxspecies) ! species nuclear charge real(8) spzn(maxspecies) ! ptnucl is .true. if the nuclei are to be treated as point charges, if .false. ! the nuclei have a finite spherical distribution logical ptnucl ! nuclear radius real(8) rnucl(maxspecies) ! nuclear volume real(8) volnucl(maxspecies) ! number of radial mesh points to nuclear radius integer nrnucl(maxspecies) ! nuclear Coulomb potential real(8), allocatable :: vcln(:,:) ! species electronic charge real(8) spze(maxspecies) ! species mass real(8) spmass(maxspecies) ! smallest radial point for each species real(8) rminsp(maxspecies) ! effective infinity for species real(8) rmaxsp(maxspecies) ! number of radial points to effective infinity for each species integer nrsp(maxspecies) ! maximum nrsp over all the species integer nrspmax ! maximum allowed states for each species integer, parameter :: maxstsp=40 ! number of states for each species integer nstsp(maxspecies) ! maximum nstsp over all the species integer nstspmax ! core-valence cut-off energy for species file generation real(8) ecvcut ! semi-core-valence cut-off energy for species file generation real(8) esccut ! state principle quantum number for each species integer nsp(maxstsp,maxspecies) ! state l value for each species integer lsp(maxstsp,maxspecies) ! state k value for each species integer ksp(maxstsp,maxspecies) ! spcore is .true. if species state is core logical spcore(maxstsp,maxspecies) ! total number of core states integer nstcr ! state eigenvalue for each species real(8) evalsp(maxstsp,maxspecies) ! state occupancy for each species real(8) occsp(maxstsp,maxspecies) ! species radial mesh to effective infinity real(8), allocatable :: rsp(:,:) ! species charge density real(8), allocatable :: rhosp(:,:) ! species self-consistent potential real(8), allocatable :: vrsp(:,:) ! exchange-correlation type for atomic species (the converged ground-state of ! the crystal does not depend on this choice) integer xctsp(3) !---------------------------------------------------------------! ! muffin-tin radial mesh and angular momentum variables ! !---------------------------------------------------------------! ! scale factor for number of muffin-tin points real(8) nrmtscf,dnrmtscf ! number of muffin-tin radial points for each species integer nrmt(maxspecies) ! maximum nrmt over all the species integer nrmtmax ! muffin-tin radius scale factor real(8) rmtscf ! order of averaging applied to the muffin-tin radii integer mrmtav ! optional default muffin-tin radius for all atoms real(8) rmtall ! minimum allowed distance between muffin-tin surfaces real(8) rmtdelta ! muffin-tin radii real(8) rmt(maxspecies),rmt0(maxspecies) ! trmt0 is .true. if the original muffin-tin radii rmt0 are to be retained ! between tasks logical trmt0 ! (R_mt)^l for l up to lmaxo+3 real(8), allocatable :: rmtl(:,:) ! total muffin-tin volume real(8) omegamt ! radial step length for coarse mesh integer lradstp ! number of coarse radial mesh points integer nrcmt(maxspecies) ! maximum nrcmt over all the species integer nrcmtmax ! coarse muffin-tin radial mesh real(8), allocatable :: rcmt(:,:) ! r^l on fine radial mesh real(8), allocatable :: rlmt(:,:,:) ! r^l on coarse radial mesh real(8), allocatable :: rlcmt(:,:,:) ! weights for spline integration on fine radial mesh real(8), allocatable :: wrmt(:,:) ! weights for spline integration on fine radial mesh multiplied by r² real(8), allocatable :: wr2mt(:,:) ! weights for spline partial integration on fine radial mesh real(8), allocatable :: wprmt(:,:,:) ! weights for spline coefficients on fine radial mesh real(8), allocatable :: wcrmt(:,:,:) ! weights for spline integration on coarse radial mesh multiplied by r² real(8), allocatable :: wr2cmt(:,:) ! weights for spline partial integration on coarse radial mesh real(8), allocatable :: wprcmt(:,:,:) ! weights for spline coefficients on coarse radial mesh real(8), allocatable :: wcrcmt(:,:,:) ! maximum allowable angular momentum for augmented plane waves integer, parameter :: maxlapw=30 ! maximum angular momentum for augmented plane waves integer lmaxapw,dlmaxapw ! (lmaxapw+1)^2 integer lmmaxapw ! maximum angular momentum on the outer part of the muffin-tin integer lmaxo,dlmaxo ! (lmaxo+1)^2 integer lmmaxo ! maximum angular momentum on the inner part of the muffin-tin integer lmaxi,lmaxi0 ! (lmaxi+1)^2 integer lmmaxi ! fraction of muffin-tin radius which constitutes the inner part real(8) fracinr ! number of fine/coarse radial points on the inner part of the muffin-tin integer nrmti(maxspecies),nrcmti(maxspecies) ! number of fine/coarse points in packed muffin-tins integer npmti(maxspecies),npmt(maxspecies) integer npcmti(maxspecies),npcmt(maxspecies) ! maximum number of points over all packed muffin-tins integer npmtmax,npcmtmax ! smoothing order used when calculating gradients in the muffin-tin integer msmgmt !--------------------------------! ! spin related variables ! !--------------------------------! ! spinpol is .true. for spin-polarised calculations logical spinpol,spinpol0 ! spinorb is .true. for spin-orbit coupling logical spinorb,spinorb0 ! scale factor of spin-orbit coupling term in Hamiltonian real(8) socscf ! dimension of magnetisation and magnetic vector fields (1 or 3) integer ndmag ! ncmag is .true. if the magnetisation is non-collinear, i.e. when ndmag = 3 logical ncmag ! if cmagz is .true. then collinear magnetism along the z-axis is enforced logical cmagz,cmagz0 ! fixed spin moment type ! 0 : none ! 1 (-1) : total moment (direction) ! 2 (-2) : individual muffin-tin moments (direction) ! 3 (-3) : total and muffin-tin moments (direction) integer fsmtype,fsmtype0 ! fixed total spin magnetic moment real(8) momfix(3),momfix0(3),dmomfix(3) ! fixed spin moment global effective field in Cartesian coordinates real(8) bfsmc(3) ! muffin-tin fixed spin moments real(8) mommtfix(3,maxatoms,maxspecies),mommtfix0(3,maxatoms,maxspecies) ! muffin-tin fixed spin moment effective fields in Cartesian coordinates real(8), allocatable :: bfsmcmt(:,:) ! fixed spin moment field step size real(8) taufsm ! second-variational spinor dimension (1 or 2) integer nspinor ! global external magnetic field in Cartesian coordinates real(8) bfieldc(3) ! initial field real(8) bfieldc0(3),bfieldc00(3),dbfieldc0(3) ! external magnetic field in each muffin-tin in Cartesian coordinates real(8) bfcmt(3,maxatoms,maxspecies) ! initial field as read in from input file real(8) bfcmt0(3,maxatoms,maxspecies),bfcmt00(3,maxatoms,maxspecies) ! magnitude of random vectors added to muffin-tin fields real(8) rndbfcmt ! external magnetic fields are multiplied by reducebf after each s.c. loop real(8) reducebf,reducebf0 ! small change in magnetic field used for calculating the magnetoelectric tensor real(8) deltabf ! spinsprl is .true. if a spin-spiral is to be calculated logical spinsprl,spinsprl0 ! ssdph is .true. if the muffin-tin spin-spiral magnetisation is de-phased logical ssdph ! spin-spiral phase factor for each atom complex(8), allocatable :: zqss(:) ! number of spin-dependent first-variational functions per state integer nspnfv ! map from second- to first-variational spin index integer jspnfv(2) ! spin-spiral q-vector in lattice coordinates real(8) vqlss(3),dvqlss(3) ! spin-spiral q-vector in Cartesian coordinates real(8) vqcss(3) ! current q-point in spin-spiral supercell calculation integer iqss ! number of primitive unit cells in spin-spiral supercell integer nscss ! number of fixed spin direction points on the sphere for finding the magnetic ! anisotropy energy (MAE) integer npmae0,npmae ! (theta,phi) coordinates for each MAE direction real(8), allocatable :: tpmae(:,:) !----------------------------------------------------! ! static electric field and vector potential ! !----------------------------------------------------! ! tefield is .true. if a polarising constant electric field is applied logical tefield ! electric field vector in Cartesian coordinates real(8) efieldc(3) ! electric field vector in lattice coordinates real(8) efieldl(3) ! average electric field in Cartesian coordinates in each muffin-tin real(8), allocatable :: efcmt(:,:) ! maximum distance over which the electric field is applied real(8) dmaxefc ! maximum allowed absolute value of the potential generated by efieldc real(8) vmaxefc ! tafield is .true. if a constant vector potential is applied logical tafield ! vector potential A-field in Cartesian coordinates which couples to the ! paramagnetic current real(8) afieldc(3),afieldc0(3),dafieldc(3) ! A-field in lattice coordinates real(8) afieldl(3) ! tafsp is .true. if a constant spin-dependent vector potential is applied logical tafsp ! spin-dependent vector potential (3 x 3 tensor) in Cartesian coordinates real(8) afspc(3,3),dafspc(3,3) !----------------------------! ! symmetry variables ! !----------------------------! ! type of symmetry allowed for the crystal ! 0 : only the identity element is used ! 1 : full symmetry group is used ! 2 : only symmorphic symmetries are allowed integer symtype ! number of Bravais lattice point group symmetries integer nsymlat ! Bravais lattice point group symmetries integer symlat(3,3,48) ! determinants of lattice symmetry matrices (1 or -1) integer symlatd(48) ! index to inverses of the lattice symmetries integer isymlat(48) ! lattice point group symmetries in Cartesian coordinates real(8) symlatc(3,3,48) ! tshift is .true. if atomic basis is allowed to be shifted logical tshift,tshift0 ! tsyminv is .true. if the crystal has inversion symmetry logical tsyminv ! maximum of symmetries allowed integer, parameter :: maxsymcrys=192 ! number of crystal symmetries integer nsymcrys ! crystal symmetry translation vector in lattice and Cartesian coordinates real(8) vtlsymc(3,maxsymcrys),vtcsymc(3,maxsymcrys) ! tv0symc is .true. if the translation vector is zero logical tv0symc(maxsymcrys) ! spatial rotation element in lattice point group for each crystal symmetry integer lsplsymc(maxsymcrys) ! global spin rotation element in lattice point group for each crystal symmetry integer lspnsymc(maxsymcrys) ! equivalent atom index for each crystal symmetry integer, allocatable :: ieqatom(:,:,:) ! eqatoms(ia,ja,is) is .true. if atoms ia and ja are equivalent logical, allocatable :: eqatoms(:,:,:) ! tfeqat is .true. if this is the first atom in a subset of equivalent atoms logical, allocatable :: tfeqat(:,:) ! number of site symmetries integer, allocatable :: nsymsite(:) ! site symmetry spatial rotation element in lattice point group integer, allocatable :: lsplsyms(:,:) ! site symmetry global spin rotation element in lattice point group integer, allocatable :: lspnsyms(:,:) !----------------------------! ! G-vector variables ! !----------------------------! ! G-vector cut-off for interstitial potential and density real(8) gmaxvr,dgmaxvr ! G-vector grid sizes integer ngridg(3),ngridg0(3) ! G-vector grid sizes for coarse grid with |G| < 2 gkmax integer ngdgc(3) ! total number of G-vectors integer ngtot,ngtot0 ! total number of G-vectors for coarse grid integer ngtc ! integer grid intervals for each direction integer intgv(2,3) ! number of G-vectors with |G| < gmaxvr integer ngvec ! number of G-vectors for coarse grid with |G| < 2 gkmax integer ngvc ! G-vector integer coordinates (i1,i2,i3) integer, allocatable :: ivg(:,:),ivg0(:,:) ! map from (i1,i2,i3) to G-vector index integer, allocatable :: ivgig(:,:,:) ! number of prime factors for the G-vector FFT integer npfftg ! map from G-vector index to FFT array integer, allocatable :: igfft(:),igfft0(:) ! number of prime factors for the coarse G-vector FFT integer npfftgc ! map from G-vector index to FFT array for coarse grid integer, allocatable :: igfc(:) ! number of complex FFT elements for real-complex transforms integer nfgrz ! number of elements on the coarse grid integer nfgrzc ! map from real-complex FFT index to G-point index integer, allocatable :: igrzf(:) ! map on the coarse grid integer, allocatable :: igrzfc(:) ! G-vectors in Cartesian coordinates real(8), allocatable :: vgc(:,:) ! length of G-vectors real(8), allocatable :: gc(:) ! Coulomb Green's function in G-space = 4π / G² real(8), allocatable :: gclg(:) ! spherical Bessel functions jₗ(|G|Rₘₜ) real(8), allocatable :: jlgrmt(:,:,:) ! spherical harmonics of the G-vectors complex(8), allocatable :: ylmg(:,:) ! structure factors for the G-vectors complex(8), allocatable :: sfacg(:,:) ! smooth step function form factors for all species and G-vectors real(8), allocatable :: ffacg(:,:) ! characteristic function in G-space: 0 inside the muffin-tins and 1 outside complex(8), allocatable :: cfunig(:) ! characteristic function in real-space: 0 inside the muffin-tins and 1 outside real(8), allocatable :: cfunir(:) ! characteristic function in real-space for coarse grid real(8), allocatable :: cfrc(:) !---------------------------! ! k-point variables ! !---------------------------! ! autokpt is .true. if the k-point set is determined automatically logical autokpt,autokpt0 ! radius of sphere used to determine k-point density when autokpt is .true. real(8) radkpt ! k-point grid sizes integer ngridk(3),ngridk0(3),dngridk(3) ! k-point offset real(8) vkloff(3),vkloff0(3) ! type of reduction to perform on k-point set ! 0 : no reduction ! 1 : reduce with full crystal symmetry group ! 2 : reduce with symmorphic symmetries only integer reducek,reducek0 ! number of point group symmetries used for k-point reduction integer nsymkpt ! point group symmetry matrices used for k-point reduction integer symkpt(3,3,48) ! total number of reduced k-points integer nkpt ! total number of non-reduced k-points integer nkptnr ! locations of k-points on integer grid integer, allocatable :: ivk(:,:) ! map from integer grid to reduced k-point index integer, allocatable :: ivkik(:,:,:) ! map from integer grid to non-reduced k-point index integer, allocatable :: ivkiknr(:,:,:) ! k-points in lattice coordinates real(8), allocatable :: vkl(:,:) ! k-points in Cartesian coordinates real(8), allocatable :: vkc(:,:) ! reduced k-point weights real(8), allocatable :: wkpt(:) ! weight of each non-reduced k-point real(8) wkptnr ! k-point at which to determine effective mass tensor real(8) vklem(3) ! displacement size for computing the effective mass tensor real(8) deltaem ! number of displacements in each direction integer ndspem ! number of k-points subdivision used for calculating the polarisation phase integer nkspolar !------------------------------! ! G+k-vector variables ! !------------------------------! ! species for which the muffin-tin radius will be used for calculating gkmax integer isgkmax ! smallest muffin-tin radius times gkmax real(8) rgkmax,drgkmax ! maximum |G+k| cut-off for APW functions real(8) gkmax ! number of G+k-vectors for augmented plane waves integer, allocatable :: ngk(:,:) ! maximum number of G+k-vectors over all k-points integer ngkmax ! index from G+k-vectors to G-vectors integer, allocatable :: igkig(:,:,:) ! G+k-vectors in lattice coordinates real(8), allocatable :: vgkl(:,:,:,:) ! G+k-vectors in Cartesian coordinates real(8), allocatable :: vgkc(:,:,:,:) ! length of G+k-vectors real(8), allocatable :: gkc(:,:,:) ! structure factors for the G+k-vectors complex(8), allocatable :: sfacgk(:,:,:,:) !---------------------------! ! q-point variables ! !---------------------------! ! q-point grid sizes integer ngridq(3) ! integer grid intervals for the q-points integer intq(2,3) ! type of reduction to perform on q-point set (see reducek) integer reduceq ! number of point group symmetries used for q-point reduction integer nsymqpt ! point group symmetry matrices used for q-point reduction integer symqpt(3,3,48) ! total number of reduced q-points integer nqpt ! total number of non-reduced q-points integer nqptnr ! locations of q-points on integer grid integer, allocatable :: ivq(:,:) ! map from integer grid to reduced index integer, allocatable :: ivqiq(:,:,:) ! map from integer grid to non-reduced index integer, allocatable :: ivqiqnr(:,:,:) ! number of prime factors for the q-vector FFT integer npfftq ! map from q-vector index to complex-complex FFT array integer, allocatable :: iqfft(:) ! number of complex FFT elements for real-complex transforms integer nfqrz ! map from q-point index to real-complex FFT index integer, allocatable :: ifqrz(:) ! map from real-complex FFT index to q-point index integer, allocatable :: iqrzf(:) ! q-points in lattice coordinates real(8), allocatable :: vql(:,:) ! q-points in Cartesian coordinates real(8), allocatable :: vqc(:,:) ! q-point weights real(8), allocatable :: wqpt(:) ! weight for each non-reduced q-point real(8) wqptnr ! regularised Coulomb Green's function in q-space real(8), allocatable :: gclq(:) ! if t0gclq0 is .true. then the Coulomb Green's function at q = 0 is set to zero logical t0gclq0 !-----------------------------------------------------! ! spherical harmonic transform (SHT) matrices ! !-----------------------------------------------------! ! trotsht is .true. if the spherical cover used for the SHT is to be rotated logical :: trotsht=.false. ! spherical cover rotation matrix real(8) rotsht(3,3) ! real backward SHT matrix for lmaxi real(8), allocatable :: rbshti(:,:) ! real forward SHT matrix for lmaxi real(8), allocatable :: rfshti(:,:) ! real backward SHT matrix for lmaxo real(8), allocatable :: rbshto(:,:) ! real forward SHT matrix for lmaxo real(8), allocatable :: rfshto(:,:) ! complex backward SHT matrix for lmaxi complex(8), allocatable :: zbshti(:,:) ! complex forward SHT matrix for lmaxi complex(8), allocatable :: zfshti(:,:) ! complex backward SHT matrix for lmaxo complex(8), allocatable :: zbshto(:,:) ! complex forward SHT matrix for lmaxo complex(8), allocatable :: zfshto(:,:) ! single-precision copies of the complex SHT matrices complex(4), allocatable :: cbshti(:,:),cfshti(:,:) complex(4), allocatable :: cbshto(:,:),cfshto(:,:) !---------------------------------------------------------------! ! density, potential and exchange-correlation variables ! !---------------------------------------------------------------! ! exchange-correlation functional type integer xctype(3) ! exchange-correlation functional description character(264) xcdescr ! exchange-correlation functional spin requirement integer xcspin ! exchange-correlation functional density gradient requirement ! 0 : no gradients ! 1 : gradients required for GGA with no post-processing: |grad rho|, ! grad^2 rho, (grad rho).(grad |grad rho|) ! 2 : gradients required for GGA with post-processing: |grad rho|^2 ! 3 : as 2 but with the laplacian, grad^2 rho ! 4 : as 2 but with the kinetic energy density, tau ! 5 : as 4 but with the laplacian, grad^2 rho integer xcgrad ! small constant used to stabilise non-collinear GGA real(8) dncgga ! kinetic energy density functional type integer ktype(3) ! kinetic energy density functional description character(264) kdescr ! kinetic energy density gradient requirement (see xcgrad) integer kgrad ! muffin-tin and interstitial charge density real(8), allocatable :: rhomt(:,:),rhoir(:) ! trhonorm is .true. if the density is to be normalised after every iteration logical trhonorm ! muffin-tin and interstitial magnetisation vector field real(8), allocatable :: magmt(:,:,:),magir(:,:) ! tjr is .true. if the current density j(r) is to be calculated logical tjr,tjr0 ! muffin-tin and interstitial gauge-invariant current density vector field real(8), allocatable :: jrmt(:,:,:),jrir(:,:) ! muffin-tin and interstitial Coulomb potential real(8), allocatable :: vclmt(:,:),vclir(:) ! Poisson solver pseudocharge density constant integer npsd ! lmaxo+npsd+1 integer lnpsd ! muffin-tin and interstitial exchange energy density real(8), allocatable :: exmt(:,:),exir(:) ! muffin-tin and interstitial correlation energy density real(8), allocatable :: ecmt(:,:),ecir(:) ! muffin-tin and interstitial exchange-correlation potential real(8), allocatable :: vxcmt(:,:),vxcir(:) ! muffin-tin and interstitial exchange-correlation magnetic field real(8), allocatable :: bxcmt(:,:,:),bxcir(:,:) ! muffin-tin and interstitial magnetic dipole field real(8), allocatable :: bdmt(:,:,:),bdir(:,:) ! tbdip is .true. if the spin and current dipole fields are to be added to the ! Kohn-Sham magnetic field logical tbdip ! dipole magnetic field scaling factor (default 1) real(8) bdipscf ! combined target array for vsmt, vsir, bsmt and bsir real(8), allocatable, target :: vsbs(:) ! muffin-tin Kohn-Sham effective potential real(8), pointer, contiguous :: vsmt(:,:) ! interstitial Kohn-Sham effective potential real(8), allocatable :: vsir(:) ! vsir multiplied by the characteristic function and stored on a coarse grid real(8), pointer, contiguous :: vsirc(:) ! muffin-tin Kohn-Sham effective magnetic field in spherical coordinates and on ! a coarse radial mesh real(8), pointer, contiguous :: bsmt(:,:,:) ! interstitial Kohn-Sham effective magnetic field real(8), allocatable :: bsir(:,:) ! bsir multiplied by the characteristic function and stored on a coarse grid real(8), pointer, contiguous :: bsirc(:,:) ! G-space interstitial Kohn-Sham effective potential complex(8), allocatable :: vsig(:) ! nosource is .true. if the field is to be made source-free logical nosource ! tssxc is .true. if scaled spin exchange-correlation is to be used logical tssxc ! spin exchange-correlation scaling factor real(8) sxcscf,dsxcscf ! spin-orbit coupling radial function real(8), allocatable :: socfr(:,:) ! kinetic energy density real(8), allocatable :: taumt(:,:,:),tauir(:,:) ! core kinetic energy density real(8), allocatable :: taucr(:,:,:) ! meta-GGA exchange-correlation potential real(8), allocatable :: wxcmt(:,:),wxcir(:) ! if trdstate is .true. the density and potential can be read from STATE.OUT logical :: trdstate=.false. ! temperature in degrees Kelvin real(8) tempk !--------------------------! ! mixing variables ! !--------------------------! ! type of mixing to use for the potential integer mixtype ! mixing type description character(64) mixdescr ! if mixsave is .true. then the mixer work array is saved after each self- ! consistent loop and will be read in at the beginning of a restart logical mixsave ! adaptive mixing parameters (formerly beta0 and betamax) real(8) amixpm(2) ! subspace dimension for Broyden mixing integer mixsdb ! Broyden mixing parameters alpha and w0 real(8) broydpm(2) !----------------------------------------------! ! charge, moment and current variables ! !----------------------------------------------! ! tolerance for error in total charge real(8) epschg ! total nuclear charge real(8) chgzn ! core charges real(8) chgcr(maxspecies) ! total core charge real(8) chgcrtot ! core leakage charge real(8), allocatable :: chgcrlk(:) ! total valence charge real(8) chgval ! excess charge real(8) chgexs,dchgexs ! total charge real(8) chgtot ! calculated total charge real(8) chgcalc ! interstitial region charge real(8) chgir ! muffin-tin charges real(8), allocatable :: chgmt(:) ! total muffin-tin charge real(8) chgmttot ! effective Wigner radius real(8) rwigner ! total moment real(8) momtot(3) ! total moment magnitude real(8) momtotm ! interstitial region moment real(8) momir(3) ! muffin-tin moments real(8), allocatable :: mommt(:,:) ! total muffin-tin moment real(8) mommttot(3) ! total gauge-invariant current and its magnitude real(8) jtot(3),jtotm !-----------------------------------------! ! APW and local-orbital variables ! !-----------------------------------------! ! maximum allowable APW order integer, parameter :: maxapword=3 ! polynomial order used for APW radial derivatives integer, parameter :: npapw=8 ! APW order integer apword(0:maxlapw,maxspecies) ! maximum of apword over all angular momenta and species integer apwordmax ! total number of APW coefficients (l, m and order) for each species integer lmoapw(maxspecies) ! energy step size used for APW numerical derivatives real(8) deapw ! APW initial linearisation energies real(8) apwe0(maxapword,0:maxlapw,maxspecies) ! APW linearisation energies real(8), allocatable :: apwe(:,:,:) ! APW derivative order integer apwdm(maxapword,0:maxlapw,maxspecies) ! apwve is .true. if the linearisation energies are allowed to vary logical apwve(maxapword,0:maxlapw,maxspecies) ! APW radial functions real(8), allocatable :: apwfr(:,:,:,:,:) ! derivate of radial functions at the muffin-tin surface multiplied by R_MT²/2 real(8), allocatable :: apwdfr(:,:,:) ! maximum number of local-orbitals integer, parameter :: maxlorb=200 ! maximum allowable local-orbital order integer, parameter :: maxlorbord=4 ! polynomial order used for local-orbital radial derivatives integer, parameter :: nplorb=8 ! number of local-orbitals integer nlorb(maxspecies) ! maximum nlorb over all species integer nlomax ! total number of local-orbitals integer nlotot ! local-orbital order integer lorbord(maxlorb,maxspecies) ! maximum lorbord over all species integer lorbordmax ! local-orbital angular momentum integer lorbl(maxlorb,maxspecies) ! maximum lorbl over all species integer lolmax ! (lolmax+1)^2 integer lolmmax ! energy step size used for local-orbital numerical derivatives real(8) delorb ! local-orbital initial energies real(8) lorbe0(maxlorbord,maxlorb,maxspecies) ! local-orbital energies real(8), allocatable :: lorbe(:,:,:) ! local-orbital derivative order integer lorbdm(maxlorbord,maxlorb,maxspecies) ! lorbve is .true. if the linearisation energies are allowed to vary logical lorbve(maxlorbord,maxlorb,maxspecies) ! local-orbital radial functions real(8), allocatable :: lofr(:,:,:,:) ! band energy search tolerance real(8) epsband ! maximum allowed change in energy during band energy search; enforced only if ! default energy is less than zero real(8) demaxbnd ! minimum default linearisation energy over all APWs and local-orbitals real(8) e0min ! if autolinengy is .true. then the fixed linearisation energies are set to the ! Fermi energy minus dlefe logical autolinengy ! difference between linearisation and Fermi energies when autolinengy is .true. real(8) dlefe ! lorbcnd is .true. if conduction state local-orbitals should be added logical lorbcnd ! conduction state local-orbital order integer lorbordc ! excess order of the APW and local-orbital functions integer nxoapwlo ! excess local orbitals integer nxlo ! number of (l,m) components used for generating the muffin-tin wavefunctions integer nlmwf(maxspecies) !-------------------------------------------! ! overlap and Hamiltonian variables ! !-------------------------------------------! ! overlap and Hamiltonian matrices sizes at each k-point integer, allocatable :: nmat(:,:) ! maximum nmat over all k-points integer nmatmax ! index to the position of the local-orbitals in the H and O matrices integer, allocatable :: idxlo(:,:,:) ! APW-local-orbital overlap integrals real(8), allocatable :: oalo(:,:,:) ! local-orbital-local-orbital overlap integrals real(8), allocatable :: ololo(:,:,:) ! APW-APW Hamiltonian integrals real(8), allocatable :: haa(:,:,:,:,:,:) ! local-orbital-APW Hamiltonian integrals real(8), allocatable :: hloa(:,:,:,:,:) ! local-orbital-local-orbital Hamiltonian integrals real(8), allocatable :: hlolo(:,:,:,:) ! complex Gaunt coefficient array complex(8), allocatable :: gntyry(:,:,:) ! tefvr is .true. if the first-variational eigenvalue equation is to be solved ! as a real symmetric problem logical tefvr ! tefvit is .true. if the first-variational eigenvalue equation is to be solved ! iteratively logical tefvit ! minimum and maximum allowed number of eigenvalue equation iterations integer minitefv,maxitefv ! eigenvalue mixing parameter for iterative solver real(8) befvit ! iterative solver convergence tolerance real(8) epsefvit !--------------------------------------------! ! eigenvalue and occupancy variables ! !--------------------------------------------! ! number of empty states per atom and spin real(8) nempty0,dnempty0 ! number of empty states integer nempty ! number of first-variational states integer nstfv ! number of second-variational states integer nstsv ! smearing type integer stype ! smearing function description character(64) sdescr ! smearing width real(8) swidth,swidth0 ! autoswidth is .true. if the smearing width is to be determined automatically logical autoswidth ! effective mass used in smearing width formula real(8) mstar ! maximum allowed occupancy (1 or 2) real(8) occmax ! convergence tolerance for occupation numbers real(8) epsocc ! second-variational occupation numbers real(8), allocatable :: occsv(:,:) ! Fermi energy for second-variational states real(8) efermi ! tscissor is .true. if the scissor correction is non-zero logical tscissor ! scissor correction applied to eigenvalues and momentum matrix elements real(8) scissor ! density of states at the Fermi energy real(8) fermidos ! estimated indirect and direct band gaps real(8) bandgap(2) ! k-points of indirect and direct gaps integer ikgap(3) ! error tolerance for the first-variational eigenvalues real(8) evaltol ! second-variational eigenvalues real(8), allocatable :: evalsv(:,:) ! tevecsv is .true. if second-variational eigenvectors are calculated logical tevecsv ! maximum number of k-point and states indices in user-defined list integer, parameter :: maxkst=20 ! number of k-point and states indices in user-defined list integer nkstlist ! user-defined list of k-point and state indices integer kstlist(2,maxkst) !------------------------------! ! core state variables ! !------------------------------! ! occupation numbers for core states real(8), allocatable :: occcr(:,:) ! eigenvalues for core states real(8), allocatable :: evalcr(:,:) ! radial wavefunctions for core states real(8), allocatable :: rwfcr(:,:,:,:) ! radial charge density for core states real(8), allocatable :: rhocr(:,:,:) ! spincore is .true. if the core is to be treated as spin-polarised logical spincore ! number of core spin-channels integer nspncr !--------------------------! ! energy variables ! !--------------------------! ! eigenvalue sum real(8) evalsum ! electron kinetic energy real(8) engykn ! core electron kinetic energy real(8) engykncr ! nuclear-nuclear energy real(8) engynn ! electron-nuclear energy real(8) engyen ! Hartree energy real(8) engyhar ! Coulomb energy (E_nn + E_en + E_H) real(8) engycl ! electronic Coulomb potential energy real(8) engyvcl ! Madelung term real(8) engymad ! exchange-correlation potential energy real(8) engyvxc ! exchange-correlation effective field energy real(8) engybxc ! energy of external global magnetic field real(8) engybext ! exchange energy real(8) engyx ! correlation energy real(8) engyc ! electronic entropy real(8) entrpy ! entropic contribution to free energy real(8) engyts ! total energy real(8) engytot !--------------------------------------------! ! force, stress and strain variables ! !--------------------------------------------! ! tforce is .true. if force should be calculated logical tforce,tforce0 ! Hellmann-Feynman force on each atom real(8), allocatable :: forcehf(:,:) ! total force on each atom real(8), allocatable :: forcetot(:,:) ! previous total force on each atom real(8), allocatable :: forcetotp(:,:) ! maximum force magnitude over all atoms real(8) forcemax ! maximum allowed force magnitude; if this force is reached for any atom then ! all forces are rescaled so that the maximum force magnitude is this value real(8) maxforce ! tfav0 is .true. if the average force should be zero in order to prevent ! translation of the atomic basis logical tfav0,tfav00 ! atomic position optimisation type ! 0 : no optimisation ! 1 : unconstrained optimisation integer atpopt ! maximum number of atomic position optimisation steps integer maxatpstp ! default step size parameter for atomic position optimisation real(8) tau0atp ! step size parameters for each atom real(8), allocatable :: tauatp(:) ! number of strain tensors integer nstrain ! current strain tensor integer :: istrain=0 ! strain tensors real(8) strain(3,3,9) ! small displacement parameter multiplied by the strain tensor for computing the ! stress tensor; also used for calculating the piezoelectric tensor real(8) deltast ! symmetry reduced stress tensor components real(8) stress(9) ! previous stress tensor real(8) stressp(9) ! stress tensor component magnitude maximum real(8) stressmax ! reference lattice vectors for generating the G-vectors and derived quantities real(8) avecref(3,3) ! tavref is .true. if avecref is non-zero logical tavref ! lattice vector optimisation type ! 0 : no optimisation ! 1 : unconstrained optimisation ! 2 : iso-volumetric optimisation integer latvopt ! maximum number of lattice vector optimisation steps integer maxlatvstp ! default step size parameter for lattice vector optimisation real(8) tau0latv ! step size for each stress tensor component acting on the lattice vectors real(8) taulatv(9) !--------------------------------------------------------! ! self-consistent loop and convergence variables ! !--------------------------------------------------------! ! maximum number of self-consistent loops integer maxscl,maxscl0 ! current self-consistent loop number integer iscl ! tlast is .true. if the calculation is on the last self-consistent loop logical tlast ! tstop is .true. if the STOP file exists logical tstop ! trestart is .true. if the code should be completely restarted logical trestart ! number of self-consistent loops after which STATE.OUT is written integer nwrite ! Kohn-Sham potential convergence tolerance real(8) epspot ! energy convergence tolerance real(8) epsengy ! force convergence tolerance real(8) epsforce ! stress tensor convergence tolerance real(8) epsstress !----------------------------------------------------------! ! density of states, optics and response variables ! !----------------------------------------------------------! ! number of energy intervals in the DOS/optics function plot integer nwplot ! fine k-point grid size for integration of functions in the Brillouin zone integer ngrkf ! smoothing level for DOS/optics function plot integer nswplot ! energy interval for DOS/optics function plot real(8) wplot(2) ! maximum angular momentum for the partial DOS plot integer lmaxdos ! dosocc is .true. if the DOS is to be weighted by the occupancy logical dosocc ! tpdos is .true. if the partial DOS should be calculated logical tpdos ! dosmsum is .true. if the partial DOS is to be summed over m logical dosmsum ! dosssum is .true. if the partial DOS is to be summed over spin logical dosssum ! number of optical matrix components required integer noptcomp ! required optical matrix components integer optcomp(3,27) ! intraband is .true. if the intraband term is to be added to the optical matrix logical intraband ! lmirep is .true. if the (l,m) band characters should correspond to the ! irreducible representations of the site symmetries logical lmirep ! spin-quantisation axis in Cartesian coordinates used when plotting the ! spin-resolved DOS (z-axis by default) real(8) sqados(3) ! q-vector in lattice and Cartesian coordinates for calculating the matrix ! elements < i,k+q | exp(iq.r) | j,k > real(8) vecql(3),vecqc(3) ! maximum initial-state energy allowed in ELNES transitions real(8) emaxelnes ! structure factor energy window real(8) wsfac(2) !-------------------------------------! ! 1D/2D/3D plotting variables ! !-------------------------------------! ! number of vertices in 1D plot integer nvp1d ! total number of points in 1D plot integer npp1d ! starting point for 1D plot integer ip01d ! vertices in lattice coordinates for 1D plot real(8), allocatable :: vvlp1d(:,:) ! distance to vertices in 1D plot real(8), allocatable :: dvp1d(:) ! plot vectors in lattice coordinates for 1D plot real(8), allocatable :: vplp1d(:,:) ! distance to points in 1D plot real(8), allocatable :: dpp1d(:) ! corner vectors of 2D plot in lattice coordinates real(8) vclp2d(3,0:2) ! grid sizes of 2D plot integer np2d(2) ! corner vectors of 3D plot in lattice coordinates real(8) vclp3d(3,0:3) ! grid sizes of 3D plot integer np3d(3) !-------------------------------------------------------------! ! OEP, Hartree-Fock and Kohn-Sham inversion variables ! !-------------------------------------------------------------! ! maximum number of core states over all species integer ncrmax ! maximum number of OEP iterations integer maxitoep ! OEP initial and subsequent step sizes real(8) tau0oep,tauoep ! exchange potential and magnetic field real(8), allocatable :: vxmt(:,:),vxir(:),bxmt(:,:,:),bxir(:,:) ! OEP residual functions real(8), allocatable :: dvxmt(:,:),dvxir(:),dbxmt(:,:,:),dbxir(:,:) ! magnitude of the OEP residual real(8) resoep ! hybrid is .true. if a hybrid functional is to be used logical hybrid,hybrid0 ! hybrid functional mixing coefficient real(8) hybridc !-------------------------------------------------------------! ! response function and perturbation theory variables ! !-------------------------------------------------------------! ! |G| cut-off for response functions real(8) gmaxrf ! energy cut-off for response functions real(8) emaxrf ! number of G-vectors for response functions integer ngrf ! number of response function frequencies integer nwrf ! complex response function frequencies complex(8), allocatable :: wrf(:) ! maximum number of spherical Bessel functions on the coarse radial mesh over ! all species integer njcmax !-------------------------------------------------! ! Bethe-Salpeter equation (BSE) variables ! !-------------------------------------------------! ! number of valence and conduction states for transitions integer nvbse,ncbse ! default number of valence and conduction states integer nvbse0,ncbse0 ! maximum number of extra valence and conduction states integer, parameter :: maxxbse=20 ! number of extra valence and conduction states integer nvxbse,ncxbse ! extra valence and conduction states integer istxbse(maxxbse),jstxbse(maxxbse) ! total number of transitions integer nvcbse ! size of blocks in BSE Hamiltonian matrix integer nbbse ! size of BSE matrix (= 2*nbbse) integer nmbse ! index from BSE valence states to second-variational states integer, allocatable :: istbse(:,:) ! index from BSE conduction states to second-variational states integer, allocatable :: jstbse(:,:) ! index from BSE valence-conduction pair and k-point to location in BSE matrix integer, allocatable :: ijkbse(:,:,:) ! BSE Hamiltonian complex(8), allocatable :: hmlbse(:,:) ! BSE Hamiltonian eigenvalues real(8), allocatable :: evalbse(:) ! if bsefull is .true. then the full BSE Hamiltonian is calculated, otherwise ! only the Hermitian block logical bsefull ! if hxbse/hdbse is .true. then the exchange/direct term is included in the BSE ! Hamiltonian logical hxbse,hdbse !--------------------------! ! timing variables ! !--------------------------! ! initialisation real(8) timeinit ! Hamiltonian and overlap matrix set up real(8) timemat ! first-variational calculation real(8) timefv ! second-variational calculation real(8) timesv ! charge density calculation real(8) timerho ! potential calculation real(8) timepot ! force calculation real(8) timefor !-----------------------------! ! numerical constants ! !-----------------------------! real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: twopi=6.2831853071795864769d0 real(8), parameter :: fourpi=12.566370614359172954d0 ! spherical harmonic Y₀₀ and its inverse real(8), parameter :: y00=0.28209479177387814347d0 real(8), parameter :: y00i=3.54490770181103205460d0 ! complex constants complex(4), parameter :: czero=(0.e0,0.e0),cone=(1.e0,0.e0) complex(4), parameter :: ci=(0.e0,1.e0),cmi=(0.e0,-1.e0) complex(8), parameter :: zzero=(0.d0,0.d0),zone=(1.d0,0.d0) complex(8), parameter :: zi=(0.d0,1.d0),zmi=(0.d0,-1.d0) ! Pauli spin matrices: ! σ_x = ⎛0 1⎞ σ_y = ⎛0 -i⎞ σ_z = ⎛1 0⎞ ! ⎝1 0⎠ ⎝i 0⎠ ⎝0 -1⎠ ! Planck constant in SI units (exact, CODATA 2018) real(8), parameter :: h_si=6.62607015d-34 ! reduced Planck constant ℏ in SI units real(8), parameter :: hbar_si=h_si/twopi ! speed of light in SI units (exact, CODATA 2018) real(8), parameter :: sol_si=299792458d0 ! speed of light in atomic units (1/α) (CODATA 2018) real(8), parameter :: sol=137.035999084d0 ! scaled speed of light real(8) solsc ! Hartree in SI units (CODATA 2018) real(8), parameter :: ha_si=4.3597447222071d-18 ! Hartree in eV (CODATA 2018) real(8), parameter :: ha_ev=27.211386245988d0 ! Hartree in inverse meters real(8), parameter :: ha_im=ha_si/(h_si*sol_si) ! Boltzmann constant in SI units (exact, CODATA 2018) real(8), parameter :: kb_si=1.380649d-23 ! Boltzmann constant in Hartree/kelvin real(8), parameter :: kboltz=kb_si/ha_si ! electron charge in SI units (exact, CODATA 2018) real(8), parameter :: e_si=1.602176634d-19 ! Bohr radius in SI units (CODATA 2018) real(8), parameter :: br_si=0.529177210903d-10 ! Bohr radius in Angstroms real(8), parameter :: br_ang=br_si*1.d10 ! atomic unit of magnetic flux density in SI real(8), parameter :: b_si=hbar_si/(e_si*br_si**2) ! atomic unit of electric field in SI real(8), parameter :: ef_si=ha_si/(e_si*br_si) ! atomic unit of time in SI real(8), parameter :: t_si=hbar_si/ha_si ! electron g-factor (CODATA 2018) real(8), parameter :: gfacte=2.00231930436256d0 ! electron mass in SI (CODATA 2018) real(8), parameter :: em_si=9.1093837015d-31 ! atomic mass unit in SI (CODATA 2018) real(8), parameter :: amu_si=1.66053906660d-27 ! atomic mass unit in electron masses real(8), parameter :: amu=amu_si/em_si !---------------------------------! ! miscellaneous variables ! !---------------------------------! ! code version integer, parameter :: version(3)=[10,4,5] ! maximum number of tasks integer, parameter :: maxtasks=40 ! number of tasks integer ntasks ! task index integer itask ! task array integer tasks(maxtasks) ! current task integer task ! filename extension for files generated by gndstate character(256) :: filext='.OUT' ! scratch space path character(256) scrpath ! number of note lines integer notelns ! notes to include in INFO.OUT character(256), allocatable :: notes(:) end module elk-10.4.5/src/PaxHeaders/modmpi.f900000644000000000000000000000013214760372376014045 xustar0030 mtime=1740764414.412359643 30 atime=1740764413.052352582 30 ctime=1740764414.412359643 elk-10.4.5/src/modmpi.f900000644002504400250440000000074214760372376016572 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modmpi use mpi ! MPI communicator for main code integer mpicom ! number of MPI processes integer np_mpi ! local MPI process number integer lp_mpi ! mp_mpi is .true. if the local MPI process is the master (0) logical mp_mpi ! commonly used error variable integer ierror end module elk-10.4.5/src/PaxHeaders/modramdisk.f900000644000000000000000000000013214760372376014712 xustar0030 mtime=1740764414.413359648 30 atime=1740764413.054352592 30 ctime=1740764414.413359648 elk-10.4.5/src/modramdisk.f900000644002504400250440000001723514760372376017444 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modramdisk ! ramdisk is .true. if the RAM disk should be used logical ramdisk ! maximum allowed number of files on the RAM disk integer, parameter, private :: maxfiles=32 ! maximum number of records per file integer, parameter, private :: maxrec=32768 ! wrtdsk is .true. if files should also be written to disk logical wrtdsk,wrtdsk0 ! record data stored as 4-byte words type, private :: rec_t integer(4), allocatable :: dat(:) end type ! RAM disk file consisting of the filename and an array of records type, private :: file_t character(len=:), allocatable :: fname type(rec_t), allocatable :: rec(:) end type ! arrays of files constituting the RAM disk type(file_t), allocatable, private :: file(:) ! private subroutines private findfile,openfile contains subroutine initrd ! this subroutine should not be called from a parallel region implicit none ! local variables integer i ! check if the RAM disk is already initialised if (allocated(file)) return ! allocate the files array and null the file names allocate(file(maxfiles)) do i=1,maxfiles file(i)%fname='' end do end subroutine subroutine findfile(fname,fnum) implicit none ! arguments character(*), intent(in) :: fname integer, intent(out) :: fnum ! local variables integer i if (.not.allocated(file)) then write(*,*) write(*,'("Error(findfile): RAM disk not initialised")') write(*,*) stop end if fnum=0 do i=1,maxfiles if (file(i)%fname == fname) then fnum=i return end if end do end subroutine subroutine openfile(fname,fnum) implicit none ! arguments character(*), intent(in) :: fname integer, intent(out) :: fnum ! local variables integer i ! check to see if the file already exists call findfile(fname,fnum) if (fnum /= 0) return ! use the first available file number do i=1,maxfiles if (file(i)%fname == '') then ! assign the filename file(i)%fname=fname ! allocate the record array allocate(file(i)%rec(maxrec)) fnum=i return end if end do write(*,*) write(*,'("Error(openfile): too many RAM disk files open : ",I8)') maxfiles write(*,*) stop end subroutine subroutine delfrd(fname) ! this subroutine should not be called from a parallel region implicit none ! arguments character(*), intent(in) :: fname ! local variables integer fnum,i ! determine the file number call findfile(fname,fnum) ! return if the file does not exist if (fnum == 0) return ! erase filename file(fnum)%fname='' ! deallocate associated arrays do i=1,maxrec if (allocated(file(fnum)%rec(i)%dat)) deallocate(file(fnum)%rec(i)%dat) end do deallocate(file(fnum)%rec) end subroutine subroutine putrd(fname,irec,n1,n2,n3,v1,v2,nrv,rva,nzv,zva) ! this subroutine should be called from an OpenMP critical section implicit none ! arguments character(*), intent(in) :: fname integer, intent(in) :: irec integer, optional, intent(in) :: n1,n2,n3 real(8), optional, intent(in) :: v1(3),v2(3) integer, optional, intent(in) :: nrv real(8), optional, intent(in) :: rva(*) integer, optional, intent(in) :: nzv complex(8), optional, intent(in) :: zva(*) ! local variables integer fnum,n,i,j ! check that the record number does not exceed the maximum if (irec > maxrec) then ! fail safe by enabling disk writes wrtdsk=.true. return end if ! find the record length in 4-byte words n=0 if (present(n1)) n=n+1 if (present(n2)) n=n+1 if (present(n3)) n=n+1 if (present(v1)) n=n+6 if (present(v2)) n=n+6 if (present(rva)) then if (present(nrv)) then n=n+2*nrv else write(*,*) write(*,'("Error(putrd): missing argument nrv")') write(*,*) stop end if end if if (present(zva)) then if (present(nzv)) then n=n+4*nzv else write(*,*) write(*,'("Error(putrd): missing argument nzv")') write(*,*) stop end if end if ! open the file call openfile(fname,fnum) ! allocate the record data array if required if (allocated(file(fnum)%rec(irec)%dat)) then if (size(file(fnum)%rec(irec)%dat) < n) then deallocate(file(fnum)%rec(irec)%dat) end if end if if (.not.allocated(file(fnum)%rec(irec)%dat)) then allocate(file(fnum)%rec(irec)%dat(n)) end if i=1 if (present(n1)) then file(fnum)%rec(irec)%dat(i)=n1 i=i+1 end if if (present(n2)) then file(fnum)%rec(irec)%dat(i)=n2 i=i+1 end if if (present(n3)) then file(fnum)%rec(irec)%dat(i)=n3 i=i+1 end if if (present(v1)) then j=i+5 file(fnum)%rec(irec)%dat(i:j)=transfer(v1(1:3),file(fnum)%rec(irec)%dat(i:j)) i=i+6 end if if (present(v2)) then j=i+5 file(fnum)%rec(irec)%dat(i:j)=transfer(v2(1:3),file(fnum)%rec(irec)%dat(i:j)) i=i+6 end if if (present(rva)) then j=i+2*nrv-1 file(fnum)%rec(irec)%dat(i:j)=transfer(rva(1:nrv), & file(fnum)%rec(irec)%dat(i:j)) i=i+2*nrv end if if (present(zva)) then j=i+4*nzv-1 file(fnum)%rec(irec)%dat(i:j)=transfer(zva(1:nzv), & file(fnum)%rec(irec)%dat(i:j)) end if end subroutine subroutine getrd(fname,irec,tgs,n1,n2,n3,v1,v2,nrv,rva,nzv,zva) implicit none ! arguments character(*), intent(in) :: fname integer, intent(in) :: irec logical, intent(out) :: tgs integer, optional, intent(out) :: n1,n2,n3 real(8), optional, intent(out) :: v1(3),v2(3) integer, optional, intent(in) :: nrv real(8), optional, intent(out) :: rva(*) integer, optional, intent(in) :: nzv complex(8), optional, intent(out) :: zva(*) ! local variables integer fnum,n,i if (present(rva)) then if (.not.present(nrv)) then write(*,*) write(*,'("Error(getrd): missing argument nrv")') write(*,*) stop end if end if if (present(zva)) then if (.not.present(nzv)) then write(*,*) write(*,'("Error(getrd): missing argument nzv")') write(*,*) stop end if end if tgs=.false. if (irec > maxrec) return ! determine the file number call findfile(fname,fnum) ! return unsuccessfully if file is not found or record is unavailable if (fnum == 0) return if (.not.allocated(file(fnum)%rec(irec)%dat)) return n=size(file(fnum)%rec(irec)%dat) i=1 if (present(n1)) then if (n < 1) return n1=file(fnum)%rec(irec)%dat(i) i=i+1 n=n-1 end if if (present(n2)) then if (n < 1) return n2=file(fnum)%rec(irec)%dat(i) i=i+1 n=n-1 end if if (present(n3)) then if (n < 1) return n3=file(fnum)%rec(irec)%dat(i) i=i+1 n=n-1 end if if (present(v1)) then if (n < 6) return v1(1:3)=transfer(file(fnum)%rec(irec)%dat(i:i+5),v1(1:3)) i=i+6 n=n-6 end if if (present(v2)) then if (n < 6) return v2(1:3)=transfer(file(fnum)%rec(irec)%dat(i:i+5),v2(1:3)) i=i+6 n=n-6 end if if (present(rva)) then if (n < 2*nrv) return rva(1:nrv)=transfer(file(fnum)%rec(irec)%dat(i:i+2*nrv-1),rva(1:nrv)) i=i+2*nrv n=n-2*nrv end if if (present(zva)) then if (n < 4*nzv) return zva(1:nzv)=transfer(file(fnum)%rec(irec)%dat(i:i+4*nzv-1),zva(1:nzv)) end if ! flag the get operation as successful tgs=.true. end subroutine subroutine rdstatus ! this subroutine should not be called from a parallel region implicit none ! local variables integer nf,nr,i,j integer(8) m,n write(*,*) write(*,'("Info(rdstatus):")') if (.not.allocated(file)) then write(*,'(" RAM disk not initialised")') return end if nf=0 n=0 do i=1,maxfiles if (file(i)%fname /= '') then write(*,*) write(*,'(" Filename : ",A)') file(i)%fname nf=nf+1 nr=0 m=0 do j=1,maxrec if (allocated(file(i)%rec(j)%dat)) then nr=nr+1 m=m+size(file(i)%rec(j)%dat) end if end do n=n+m write(*,'(" number of records : ",I8)') nr write(*,'(" total number of bytes : ",I14)') 4*m end if end do write(*,*) write(*,'(" Number of files on RAM disk : ",I4)') nf write(*,'(" Total number of bytes used by RAM disk : ",I14)') 4*n end subroutine end module elk-10.4.5/src/PaxHeaders/libxcifc_stub.f900000644000000000000000000000013214760372377015401 xustar0030 mtime=1740764415.448365021 30 atime=1740764413.056352603 30 ctime=1740764415.448365021 elk-10.4.5/src/libxcifc_stub.f900000644002504400250440000000407314760372377020127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. ! Stub routines for libxc. See Elk manual for libxc installation instructions. module libxcifc integer libxcv(3) contains subroutine xcifc_libxc(xctype,n,tempa,rho,rhoup,rhodn,g2rho,g2up,g2dn,grho2, & gup2,gdn2,gupdn,tau,tauup,taudn,ex,ec,vx,vc,vxup,vxdn,vcup,vcdn,dxdgr2,dxdgu2,& dxdgd2,dxdgud,dcdgr2,dcdgu2,dcdgd2,dcdgud,dxdg2r,dxdg2u,dxdg2d,dcdg2r,dcdg2u, & dcdg2d,wx,wxup,wxdn,wc,wcup,wcdn) implicit none ! mandatory arguments integer, intent(in) :: xctype(3),n ! optional arguments real(8), optional :: tempa real(8), optional :: rho(n),rhoup(n),rhodn(n) real(8), optional :: g2rho(n),g2up(n),g2dn(n) real(8), optional :: grho2(n),gup2(n),gdn2(n),gupdn(n) real(8), optional :: tau(n),tauup(n),taudn(n) real(8), optional :: ex(n),ec(n),vx(n),vc(n) real(8), optional :: vxup(n),vxdn(n),vcup(n),vcdn(n) real(8), optional :: dxdgr2(n),dxdgu2(n),dxdgd2(n),dxdgud(n) real(8), optional :: dcdgr2(n),dcdgu2(n),dcdgd2(n),dcdgud(n) real(8), optional :: dxdg2r(n),dxdg2u(n),dxdg2d(n) real(8), optional :: dcdg2r(n),dcdg2u(n),dcdg2d(n) real(8), optional :: wx(n),wxup(n),wxdn(n) real(8), optional :: wc(n),wcup(n),wcdn(n) write(*,*) write(*,'("Error(libxcifc): libxc not or improperly installed")') write(*,*) stop end subroutine subroutine fxcifc_libxc(fxctype,n,rho,rhoup,rhodn,fxc,fxcuu,fxcud,fxcdd) implicit none ! mandatory arguments integer, intent(in) :: fxctype(3),n ! optional arguments real(8), optional :: rho(n),rhoup(n),rhodn(n) real(8), optional :: fxc(n),fxcuu(n),fxcud(n),fxcdd(n) write(*,*) write(*,'("Error(libxcifc): libxc not or improperly installed")') write(*,*) stop end subroutine subroutine xcdata_libxc(xctype,xcdescr,xcspin,xcgrad,hybrid,hybridc) implicit none ! arguments integer xctype(3) character(264) xcdescr integer xcspin integer xcgrad logical hybrid real(8) hybridc write(*,*) write(*,'("Error(libxcifc): libxc not or improperly installed")') write(*,*) stop end subroutine !EOC end module elk-10.4.5/src/PaxHeaders/modxcifc.f900000644000000000000000000000013214760372376014354 xustar0030 mtime=1740764414.416359663 30 atime=1740764413.057352608 30 ctime=1740764414.416359663 elk-10.4.5/src/modxcifc.f900000644002504400250440000004622214760372376017104 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modxcifc use libxcifc contains !BOP ! !ROUTINE: xcifc ! !INTERFACE: subroutine xcifc(xctype,n,tempa,rho,rhoup,rhodn,grho,gup,gdn,g2rho,g2up,g2dn, & g3rho,g3up,g3dn,grho2,gup2,gdn2,gupdn,tau,tauup,taudn,ex,ec,vx,vc,vxup,vxdn, & vcup,vcdn,dxdgr2,dxdgu2,dxdgd2,dxdgud,dcdgr2,dcdgu2,dcdgd2,dcdgud,dxdg2r, & dxdg2u,dxdg2d,dcdg2r,dcdg2u,dcdg2d,wx,wxup,wxdn,wc,wcup,wcdn,dtdr,dtdru,dtdrd,& dtdgr2,dtdgu2,dtdgd2,dtdg2r,dtdg2u,dtdg2d) ! !INPUT/OUTPUT PARAMETERS: ! xctype : type of exchange-correlation functional (in,integer(3)) ! n : number of density points (in,integer) ! tempa : temperature in atomic units (in,real,optional) ! rho : spin-unpolarised charge density (in,real(n),optional) ! rhoup : spin-up charge density (in,real(n),optional) ! rhodn : spin-down charge density (in,real(n),optional) ! grho : |grad rho| (in,real(n),optional) ! gup : |grad rhoup| (in,real(n),optional) ! gdn : |grad rhodn| (in,real(n),optional) ! g2rho : grad^2 rho (in,real(n),optional) ! g2up : grad^2 rhoup (in,real(n),optional) ! g2dn : grad^2 rhodn (in,real(n),optional) ! g3rho : (grad rho).(grad |grad rho|) (in,real(n),optional) ! g3up : (grad rhoup).(grad |grad rhoup|) (in,real(n),optional) ! g3dn : (grad rhodn).(grad |grad rhodn|) (in,real(n),optional) ! grho2 : |grad rho|^2 (in,real(n),optional) ! gup2 : |grad rhoup|^2 (in,real(n),optional) ! gdn2 : |grad rhodn|^2 (in,real(n),optional) ! gupdn : (grad rhoup).(grad rhodn) (in,real(n),optional) ! tau : kinetic energy density (in,real(n),optional) ! tauup : spin-up kinetic energy density (in,real(n),optional) ! taudn : spin-down kinetic energy density (in,real(n),optional) ! ex : exchange energy density (out,real(n),optional) ! ec : correlation energy density (out,real(n),optional) ! vx : spin-unpolarised exchange potential (out,real(n),optional) ! vc : spin-unpolarised correlation potential (out,real(n),optional) ! vxup : spin-up exchange potential (out,real(n),optional) ! vxdn : spin-down exchange potential (out,real(n),optional) ! vcup : spin-up correlation potential (out,real(n),optional) ! vcdn : spin-down correlation potential (out,real(n),optional) ! dxdgr2 : de_x/d(|grad rho|^2) (out,real(n),optional) ! dxdgu2 : de_x/d(|grad rhoup|^2) (out,real(n),optional) ! dxdgd2 : de_x/d(|grad rhodn|^2) (out,real(n),optional) ! dxdgud : de_x/d((grad rhoup).(grad rhodn)) (out,real(n),optional) ! dcdgr2 : de_c/d(|grad rho|^2) (out,real(n),optional) ! dcdgu2 : de_c/d(|grad rhoup|^2) (out,real(n),optional) ! dcdgd2 : de_c/d(|grad rhodn|^2) (out,real(n),optional) ! dcdgud : de_c/d((grad rhoup).(grad rhodn)) (out,real(n),optional) ! dxdg2r : de_x/d(grad^2 rho) (out,real(n),optional) ! dxdg2u : de_x/d(grad^2 rhoup) (out,real(n),optional) ! dxdg2d : de_x/d(grad^2 rhodn) (out,real(n),optional) ! dcdg2r : de_c/d(grad^2 rho) (out,real(n),optional) ! dcdg2u : de_c/d(grad^2 rhoup) (out,real(n),optional) ! dcdg2d : de_c/d(grad^2 rhodn) (out,real(n),optional) ! wx : de_x/dtau (out,real(n),optional) ! wxup : de_x/dtauup (out,real(n),optional) ! wxdn : de_x/dtaudn (out,real(n),optional) ! wc : de_c/dtau (out,real(n),optional) ! wcup : de_c/dtauup (out,real(n),optional) ! wcdn : de_c/dtaudn (out,real(n),optional) ! dtdr : dtau/drho (out,real(n),optional) ! dtdru : dtauup/drhoup (out,real(n),optional) ! dtdrd : dtaudn/drhodn (out,real(n),optional) ! dtdgr2 : dtau/d|grad rho|^2 (out,real(n),optional) ! dtdgu2 : dtauup/d(|grad rhoup|^2) (out,real(n),optional) ! dtdgd2 : dtaudn/d(|grad rhodn|^2) (out,real(n),optional) ! dtdg2r : dtau/d(grad^2 rho) (out,real(n),optional) ! dtdg2u : dtauup/d(grad^2 rhoup) (out,real(n),optional) ! dtdg2d : dtaudn/d(grad^2 rhodn) (out,real(n),optional) ! !DESCRIPTION: ! Interface to the exchange-correlation routines. In the most general case ! (meta-GGA), the exchange-correlation energy is given by ! $$ E_{xc}[\rho^{\uparrow},\rho^{\downarrow}]=\int d^3r\, ! \rho({\bf r})\,\varepsilon_{xc}(\rho^{\uparrow},\rho^{\downarrow}, ! |\nabla\rho|,|\nabla\rho^{\uparrow}|,|\nabla\rho^{\downarrow}|, ! \nabla^2\rho^{\uparrow},\nabla^2\rho^{\downarrow},\tau), $$ ! where $\rho({\bf r})=\rho^{\uparrow}({\bf r})+\rho^{\downarrow}({\bf r})$ is ! the density; ! $$ \tau({\bf r})\equiv\sum_{i\;{\rm occ}}\nabla\psi({\bf r})\cdot ! \nabla\psi({\bf r}) $$ ! is twice the spin-contracted kinetic energy density; and $\varepsilon_{xc}$ ! is the exchange-correlation energy per electron. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! mandatory arguments integer, intent(in) :: xctype(3),n ! optional arguments real(8), optional, intent(in) :: tempa real(8), optional, intent(in) :: rho(n),rhoup(n),rhodn(n) real(8), optional, intent(in) :: grho(n),gup(n),gdn(n) real(8), optional, intent(in) :: g2rho(n),g2up(n),g2dn(n) real(8), optional, intent(in) :: g3rho(n),g3up(n),g3dn(n) real(8), optional, intent(in) :: grho2(n),gup2(n),gdn2(n),gupdn(n) real(8), optional, intent(in) :: tau(n),tauup(n),taudn(n) real(8), optional, intent(out) :: ex(n),ec(n),vx(n),vc(n) real(8), optional, intent(out) :: vxup(n),vxdn(n),vcup(n),vcdn(n) real(8), optional, intent(out) :: dxdgr2(n),dxdgu2(n),dxdgd2(n),dxdgud(n) real(8), optional, intent(out) :: dxdg2r(n),dxdg2u(n),dxdg2d(n) real(8), optional, intent(out) :: wx(n),wxup(n),wxdn(n) real(8), optional, intent(out) :: dcdgr2(n),dcdgu2(n),dcdgd2(n),dcdgud(n) real(8), optional, intent(out) :: dcdg2r(n),dcdg2u(n),dcdg2d(n) real(8), optional, intent(out) :: wc(n),wcup(n),wcdn(n) real(8), optional, intent(out) :: dtdr(n),dtdru(n),dtdrd(n) real(8), optional, intent(out) :: dtdgr2(n),dtdgu2(n),dtdgd2(n) real(8), optional, intent(out) :: dtdg2r(n),dtdg2u(n),dtdg2d(n) ! local variables real(8) kappa,mu,beta ! allocatable arrays real(8), allocatable :: ra(:,:) if (n < 1) then write(*,*) write(*,'("Error(xcifc): n < 1 : ",I8)') n write(*,*) stop end if select case(abs(xctype(1))) case(1) ! No density-derived exchange-correlation energy or potential if (present(ex)) ex(1:n)=0.d0 if (present(ec)) ec(1:n)=0.d0 if (present(vx)) vx(1:n)=0.d0 if (present(vc)) vc(1:n)=0.d0 if (present(vxup)) vxup(1:n)=0.d0 if (present(vxdn)) vxdn(1:n)=0.d0 if (present(vcup)) vcup(1:n)=0.d0 if (present(vcdn)) vcdn(1:n)=0.d0 case(2) ! Perdew-Zunger parameterisation of Ceperley-Alder electron gas ! J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) ! D. M. Ceperly and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980) if (present(rho).and.present(ex).and.present(ec).and.present(vx) & .and.present(vc)) then call xc_pzca(n,rho,ex,ec,vx,vc) else goto 10 end if case(3) ! Perdew-Wang parameterisation of the spin-polarised Ceperley-Alder electron gas ! J. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) ! D. M. Ceperly and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980) if (present(rhoup).and.present(rhodn).and.present(ex).and.present(ec) & .and.present(vxup).and.present(vxdn).and.present(vcup) & .and.present(vcdn)) then ! spin-polarised density call xc_pwca(n,rhoup,rhodn,ex,ec,vxup,vxdn,vcup,vcdn) else if (present(rho).and.present(ex).and.present(ec).and.present(vx) & .and.present(vc)) then ! divide spin-unpolarised density into up and down allocate(ra(n,2)) ra(1:n,1)=0.5d0*rho(1:n) call xc_pwca(n,ra,ra,ex,ec,vx,ra(:,2),vc,ra(:,2)) deallocate(ra) else goto 10 end if case(4) ! X-alpha approximation ! J. C. Slater, Phys. Rev. 81, 385 (1951) if (present(rho).and.present(ex).and.present(ec).and.present(vx) & .and.present(vc)) then call xc_xalpha(n,rho,ex,vx) ! set correlation energy and potential to zero ec(1:n)=0.d0 vc(1:n)=0.d0 else goto 10 end if case(5) ! U. von Barth and L. Hedin parameterisation of LSDA ! J. Phys. C, 5, 1629 (1972) if (present(rhoup).and.present(rhodn).and.present(ex).and.present(ec) & .and.present(vxup).and.present(vxdn).and.present(vcup) & .and.present(vcdn)) then ! spin-polarised density call xc_vbh(n,rhoup,rhodn,ex,ec,vxup,vxdn,vcup,vcdn) else if (present(rho).and.present(ex).and.present(ec).and.present(vx) & .and.present(vc)) then ! divide spin-unpolarised density into up and down allocate(ra(n,2)) ra(1:n,1)=0.5d0*rho(1:n) call xc_vbh(n,ra,ra,ex,ec,vx,ra(:,2),vc,ra(:,2)) deallocate(ra) else goto 10 end if case(20,21,22) ! original PBE kappa kappa=0.804d0 if (xctype(1) == 21) then ! Zhang-Yang kappa kappa=1.245d0 end if ! original PBE mu and beta mu=0.2195149727645171d0 beta=0.06672455060314922d0 if (xctype(1) == 22) then ! PBEsol parameters mu=10.d0/81.d0 beta=0.046d0 end if ! Perdew-Burke-Ernzerhof generalised gradient approximation ! Phys. Rev. Lett. 77, 3865 (1996); 78, 1396(E) (1997) ! Revised PBE, Zhang-Yang, Phys. Rev. Lett. 80, 890 (1998) if (present(rhoup).and.present(rhodn).and.present(grho).and.present(gup) & .and.present(gdn).and.present(g2up).and.present(g2dn).and.present(g3rho) & .and.present(g3up).and.present(g3dn).and.present(ex).and.present(ec) & .and.present(vxup).and.present(vxdn).and.present(vcup) & .and.present(vcdn)) then call xc_pbe(n,kappa,mu,beta,rhoup,rhodn,grho,gup,gdn,g2up,g2dn,g3rho,g3up, & g3dn,ex,ec,vxup,vxdn,vcup,vcdn) else if (present(rho).and.present(grho).and.present(g2rho) & .and.present(g3rho).and.present(ex).and.present(ec).and.present(vx) & .and.present(vc)) then allocate(ra(n,5)) ra(1:n,1)=0.5d0*rho(1:n) ra(1:n,2)=0.5d0*grho(1:n) ra(1:n,3)=0.5d0*g2rho(1:n) ra(1:n,4)=0.25d0*g3rho(1:n) call xc_pbe(n,kappa,mu,beta,ra,ra,grho,ra(:,2),ra(:,2),ra(:,3),ra(:,3), & g3rho,ra(:,4),ra(:,4),ex,ec,vx,ra(:,5),vc,ra(:,5)) deallocate(ra) else goto 10 end if case(26) ! Wu-Cohen exchange with PBE correlation generalised gradient functional ! Zhigang Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006) if (present(rho).and.present(grho).and.present(g2rho).and.present(g3rho) & .and.present(ex).and.present(ec).and.present(vx).and.present(vc)) then call xc_wc06(n,rho,grho,g2rho,g3rho,ex,ec,vx,vc) else goto 10 end if case(30) ! Armiento-Mattsson generalised gradient functional ! R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005) if (present(rho).and.present(grho).and.present(g2rho).and.present(g3rho) & .and.present(ex).and.present(ec).and.present(vx).and.present(vc)) then call xc_am05(n,rho,grho,g2rho,g3rho,ex,ec,vx,vc) else goto 10 end if case(50) ! Thomas-Fermi kinetic energy functional derivative δτ(r')/δρ(r) if (present(rhoup).and.present(rhodn).and.present(dtdru) & .and.present(dtdrd)) then call k_tf_sp(n,rhoup,rhodn,dtdru,dtdrd) if (present(dtdgu2)) dtdgu2(1:n)=0.d0 if (present(dtdgd2)) dtdgd2(1:n)=0.d0 else if (present(rho).and.present(dtdr)) then call k_tf(n,rho,dtdr) if (present(dtdgr2)) dtdgr2(1:n)=0.d0 else goto 10 end if case(51) ! Thomas-Fermi kinetic energy functional derivative scaled by the ratio of the ! exact τ to the TF τ if (present(rhoup).and.present(rhodn).and.present(tauup).and.present(taudn) & .and.present(dtdru).and.present(dtdrd)) then call k_tfsc_sp(n,rhoup,rhodn,tauup,taudn,dtdru,dtdrd) if (present(dtdgu2)) dtdgu2(1:n)=0.d0 if (present(dtdgd2)) dtdgd2(1:n)=0.d0 else if (present(rho).and.present(tau).and.present(dtdr)) then call k_tfsc(n,rho,tau,dtdr) if (present(dtdgr2)) dtdgr2(1:n)=0.d0 else goto 10 end if case(52) ! Thomas-Fermi-von Weizsacker kinetic energy functional derivative if (present(rhoup).and.present(rhodn).and.present(gup2).and.present(gdn2) & .and.present(dtdru).and.present(dtdrd).and.present(dtdgu2) & .and.present(dtdgd2)) then call k_tfvw_sp(n,rhoup,rhodn,gup2,gdn2,dtdru,dtdrd,dtdgu2,dtdgd2) else if (present(rho).and.present(grho2).and.present(dtdr) & .and.present(dtdgr2)) then call k_tfvw(n,rho,grho2,dtdr,dtdgr2) else goto 10 end if case(100) ! libxc library functionals if (present(rhoup).and.present(rhodn).and.present(g2up).and.present(g2dn) & .and.present(gup2).and.present(gdn2).and.present(gupdn).and.present(tauup) & .and.present(taudn).and.present(ex).and.present(ec).and.present(vxup) & .and.present(vxdn).and.present(vcup).and.present(vcdn).and.present(dxdgu2) & .and.present(dxdgd2).and.present(dxdgud).and.present(dcdgu2) & .and.present(dcdgd2).and.present(dcdgud).and.present(dxdg2u) & .and.present(dxdg2d).and.present(dcdg2u).and.present(dcdg2d) & .and.present(wxup).and.present(wxdn).and.present(wcup) & .and.present(wcdn)) then ! spin-polarised meta-GGA call xcifc_libxc(xctype,n,rhoup=rhoup,rhodn=rhodn,g2up=g2up,g2dn=g2dn, & gup2=gup2,gdn2=gdn2,gupdn=gupdn,tauup=tauup,taudn=taudn,ex=ex,ec=ec, & vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn,dxdgu2=dxdgu2,dxdgd2=dxdgd2, & dxdgud=dxdgud,dcdgu2=dcdgu2,dcdgd2=dcdgd2,dcdgud=dcdgud,dxdg2u=dxdg2u, & dxdg2d=dxdg2d,dcdg2u=dcdg2u,dcdg2d=dcdg2d,wxup=wxup,wxdn=wxdn,wcup=wcup, & wcdn=wcdn) else if (present(rhoup).and.present(rhodn).and.present(gup2) & .and.present(gdn2).and.present(gupdn).and.present(ex).and.present(ec) & .and.present(vxup).and.present(vxdn).and.present(vcup).and.present(vcdn) & .and.present(dxdgu2).and.present(dxdgd2).and.present(dxdgud) & .and.present(dcdgu2).and.present(dcdgd2).and.present(dcdgud)) then ! spin-polarised GGA call xcifc_libxc(xctype,n,rhoup=rhoup,rhodn=rhodn,gup2=gup2,gdn2=gdn2, & gupdn=gupdn,ex=ex,ec=ec,vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn, & dxdgu2=dxdgu2,dxdgd2=dxdgd2,dxdgud=dxdgud,dcdgu2=dcdgu2,dcdgd2=dcdgd2, & dcdgud=dcdgud) else if (present(rhoup).and.present(rhodn).and.present(g2up) & .and.present(g2dn).and.present(gup2).and.present(gdn2).and.present(tauup) & .and.present(taudn).and.present(dtdru).and.present(dtdrd) & .and.present(dtdg2u).and.present(dtdg2d).and.present(dtdgu2) & .and.present(dtdgd2).and.present(wxup).and.present(wxdn)) then ! spin-polarised LSDA, GGA or meta-GGA kinetic energy functional call xcifc_libxc(xctype,n,rhoup=rhoup,rhodn=rhodn,g2up=g2up,g2dn=g2dn, & gup2=gup2,gdn2=gdn2,tauup=tauup,taudn=taudn,vxup=dtdru,vxdn=dtdrd, & dxdg2u=dtdg2u,dxdg2d=dtdg2d,dxdgu2=dtdgu2,dxdgd2=dtdgd2,wxup=wxup, & wxdn=wxdn) else if (present(rhoup).and.present(rhodn).and.present(ex).and.present(ec) & .and.present(vxup).and.present(vxdn).and.present(vcup) & .and.present(vcdn)) then ! spin-polarised LSDA call xcifc_libxc(xctype,n,tempa=tempa,rhoup=rhoup,rhodn=rhodn,ex=ex,ec=ec, & vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn) else if (present(rho).and.present(g2rho).and.present(grho2).and.present(tau) & .and.present(ex).and.present(ec).and.present(vx).and.present(vc) & .and.present(dxdgr2).and.present(dcdgr2).and.present(dxdg2r) & .and.present(dcdg2r).and.present(wx).and.present(wc)) then ! spin-unpolarised meta-GGA call xcifc_libxc(xctype,n,rho=rho,g2rho=g2rho,grho2=grho2,tau=tau,ex=ex, & ec=ec,vx=vx,vc=vc,dxdgr2=dxdgr2,dcdgr2=dcdgr2,dxdg2r=dxdg2r, & dcdg2r=dcdg2r,wx=wx,wc=wc) else if (present(rho).and.present(grho2).and.present(ex).and.present(ec) & .and.present(vx).and.present(vc).and.present(dxdgr2) & .and.present(dcdgr2)) then ! spin-unpolarised GGA call xcifc_libxc(xctype,n,rho=rho,grho2=grho2,ex=ex,ec=ec,vx=vx,vc=vc, & dxdgr2=dxdgr2,dcdgr2=dcdgr2) else if (present(rho).and.present(g2rho).and.present(grho2).and.present(tau) & .and.present(dtdr).and.present(dtdgr2).and.present(dtdg2r) & .and.present(wx)) then ! spin-unpolarised LDA, GGA or meta-GGA kinetic energy functional call xcifc_libxc(xctype,n,rho=rho,g2rho=g2rho,grho2=grho2,tau=tau,vx=dtdr, & dxdgr2=dtdgr2,dxdg2r=dtdg2r,wx=wx) else if (present(rho).and.present(ex).and.present(ec).and.present(vx) & .and.present(vc)) then ! spin-unpolarised LDA call xcifc_libxc(xctype,n,tempa=tempa,rho=rho,ex=ex,ec=ec,vx=vx,vc=vc) else goto 10 end if case default write(*,*) write(*,'("Error(xcifc): xctype not defined : ",I8)') xctype(1) write(*,*) stop end select ! set exchange potential to zero for EXX if (xctype(1) <= -2) then if (present(vx)) vx(1:n)=0.d0 if (present(vxup)) vxup(1:n)=0.d0 if (present(vxdn)) vxdn(1:n)=0.d0 end if return 10 continue write(*,*) write(*,'("Error(xcifc): missing arguments for exchange-correlation type ",& &3I6)') xctype(:) write(*,*) stop end subroutine !EOC !BOP ! !ROUTINE: getxcdata ! !INTERFACE: subroutine getxcdata(xctype,xcdescr,xcspin,xcgrad,hybrid,hybridc) ! !INPUT/OUTPUT PARAMETERS: ! xctype : type of exchange-correlation functional (in,integer(3)) ! xcdescr : description of functional (out,character(264)) ! xcspin : spin treatment (out,integer) ! xcgrad : gradient treatment (out,integer) ! hybrid : .true. if functional a hybrid (out,logical) ! hybridc : hybrid exact exchange mixing coefficient (out,real(8)) ! !DESCRIPTION: ! Returns data on the exchange-correlation functional labeled by {\tt xctype}. ! The character array {\tt xcdescr} contains a short description of the ! functional including journal references. The variable {\tt xcspin} is set to ! 1 or 0 for spin-polarised or -unpolarised functionals, respectively. For ! functionals which require the gradients of the density {\tt xcgrad} is set ! to 1, otherwise it is set to 0. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: xctype(3) character(264), intent(out) :: xcdescr integer, intent(out) :: xcspin,xcgrad logical, intent(out) :: hybrid real(8), intent(out) :: hybridc select case(abs(xctype(1))) case(1) xcdescr='No density-derived exchange-correlation energy or potential' ! spin-polarisation or gradient status not required xcspin=-1 xcgrad=-1 case(2) xcdescr='Perdew-Zunger/Ceperley-Alder, Phys. Rev. B 23, 5048 (1981)' xcspin=0 xcgrad=0 case(3) xcdescr='Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992)' xcspin=1 xcgrad=0 case(4) xcdescr='X-alpha approximation, J. C. Slater, Phys. Rev. 81, 385 (1951)' xcspin=0 xcgrad=0 case(5) xcdescr='von Barth-Hedin, J. Phys. C 5, 1629 (1972)' xcspin=1 xcgrad=0 case(20) xcdescr='Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)' xcspin=1 xcgrad=1 case(21) xcdescr='Revised PBE, Zhang-Yang, Phys. Rev. Lett. 80, 890 (1998)' xcspin=1 xcgrad=1 case(22) xcdescr='PBEsol, Phys. Rev. Lett. 100, 136406 (2008)' xcspin=1 xcgrad=1 case(26) xcdescr='Wu-Cohen exchange + PBE correlation, Phys. Rev. B 73, 235116 (2006)' xcspin=0 xcgrad=1 case(30) xcdescr='Armiento-Mattsson functional, Phys. Rev. B 72, 85108 (2005)' xcspin=0 xcgrad=1 case(50) xcdescr='Thomas-Fermi kinetic energy functional' xcspin=-1 xcgrad=0 case(51) xcdescr='Thomas-Fermi kinetic energy functional scaled by the ratio of the & &exact τ to the TF τ' xcspin=-1 xcgrad=0 case(52) xcdescr='Thomas-Fermi-von Weizsacker kinetic energy functional' xcspin=-1 xcgrad=1 case(100) ! libxc library functionals call xcdata_libxc(xctype,xcdescr,xcspin,xcgrad,hybrid,hybridc) case default write(*,*) write(*,'("Error(getxcdata): xctype not defined : ",I8)') xctype(1) write(*,*) stop end select end subroutine !EOC end module elk-10.4.5/src/PaxHeaders/modfxcifc.f900000644000000000000000000000013214760372376014522 xustar0030 mtime=1740764414.417359669 30 atime=1740764413.059352618 30 ctime=1740764414.417359669 elk-10.4.5/src/modfxcifc.f900000644002504400250440000000414714760372376017252 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modfxcifc use libxcifc contains subroutine fxcifc(fxctype,n,rho,rhoup,rhodn,fxc,fxcuu,fxcud,fxcdd) implicit none ! mandatory arguments integer, intent(in) :: fxctype(3),n ! optional arguments real(8), optional, intent(in) :: rho(n),rhoup(n),rhodn(n) real(8), optional, intent(out) :: fxc(n),fxcuu(n),fxcud(n),fxcdd(n) ! allocatable arrays real(8), allocatable :: ra(:,:) if (n < 1) then write(*,*) write(*,'("Error(fxcifc): n < 1 : ",I8)') n write(*,*) stop end if select case(abs(fxctype(1))) case(0,1) ! f_xc = 0 if (present(fxcuu).and.present(fxcud).and.present(fxcdd)) then fxcuu(1:n)=0.d0 fxcud(1:n)=0.d0 fxcdd(1:n)=0.d0 else if (present(fxc)) then fxc(1:n)=0.d0 else goto 10 end if case(3) ! Perdew-Wang-Ceperley-Alder if (present(rhoup).and.present(rhodn).and.present(fxcuu).and.present(fxcud) & .and.present(fxcdd)) then ! spin-polarised density call fxc_pwca(n,rhoup,rhodn,fxcuu,fxcud,fxcdd) else if (present(rho).and.present(fxc)) then ! divide spin-unpolarised density into up and down allocate(ra(n,4)) ra(1:n,1)=0.5d0*rho(1:n) call fxc_pwca(n,ra(:,1),ra(:,1),ra(:,2),ra(:,3),ra(:,4)) fxc(1:n)=0.5d0*(ra(1:n,2)+ra(1:n,3)) deallocate(ra) else goto 10 end if case(100) ! libxc library functionals if (present(rhoup).and.present(rhodn).and.present(fxcuu).and.present(fxcud) & .and.present(fxcdd)) then ! LSDA call fxcifc_libxc(fxctype,n,rhoup=rhoup,rhodn=rhodn,fxcuu=fxcuu, & fxcud=fxcud,fxcdd=fxcdd) else if (present(rho).and.present(fxc)) then ! LDA call fxcifc_libxc(fxctype,n,rho=rho,fxc=fxc) else goto 10 end if case default write(*,*) write(*,'("Error(fxcifc): response function unavailable for fxctype ",3I8)') & fxctype write(*,*) stop end select return 10 continue write(*,*) write(*,'("Error(fxcifc): missing arguments for exchange-correlation type ",& &3I6)') fxctype(:) write(*,*) stop end subroutine end module elk-10.4.5/src/PaxHeaders/moddftu.f900000644000000000000000000000013214760372376014222 xustar0030 mtime=1740764414.419359679 30 atime=1740764413.061352629 30 ctime=1740764414.419359679 elk-10.4.5/src/moddftu.f900000644002504400250440000000636614760372376016757 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module moddftu use modmain !-----------------------------------------------------------! ! muffin-tin density and potential matrix variables ! !-----------------------------------------------------------! ! maximum angular momentum for muffin-tin density matrix integer, parameter :: lmaxdm=3 integer, parameter :: lmmaxdm=(lmaxdm+1)**2 ! density matrix in each muffin-tin complex(8), allocatable :: dmatmt(:,:,:,:,:) ! tolerance for checking invariance of density matrix under symmetry operations real(8) epsdmat ! potential matrix in each muffin-tin complex(8), allocatable :: vmatmt(:,:,:,:,:) ! potential matrix in spherical coordinates for lmaxi and lmaxo complex(4), allocatable :: vmatmti(:,:,:,:,:),vmatmto(:,:,:,:,:) ! tvmatmt is .true. if the potential matrices are calculated logical tvmatmt ! tvmmt is .true. if the potential matrix for that l and atom is non-zero logical, allocatable :: tvmmt(:,:) !-------------------------! ! DFT+U variables ! !-------------------------! ! type of DFT+U to use (0 = none) integer dftu ! input type for DFT+U calculation (1:5) integer inpdftu ! maximum number of DFT+U entries integer, parameter :: maxdftu=10 ! number of DFT+U entries integer ndftu ! species and angular momentum for each entry integer isldu(2,maxdftu) ! U and J values for each entry real(8) ujdu(2,maxdftu) ! DFT+U energy for each atom and entry real(8), allocatable :: engyadu(:,:) ! energy from the DFT+U correction real(8) engydu ! Slater parameters real(8) fdu(0:2*lmaxdm,maxdftu) ! Racah parameters real(8) edu(0:lmaxdm,maxdftu) ! screening length of Yukawa potential to calculate Slater integrals real(8) lamdu(maxdftu) ! initial values of screening length if U is fixed real(8) lamdu0(maxdftu) ! energies to calculate radial functions for Slater integrals real(8), allocatable :: efdu(:,:) ! radial functions to calculate Slater integrals real(8), allocatable :: fdufr(:,:,:) ! fixed value of U for which screening length has to be determined real(8) udufix(maxdftu),dudufix(maxdftu) !---------------------------------! ! tensor moment variables ! !---------------------------------! ! tmwrite is .true. if tensor moments are written out at every s.c. loop logical tmwrite ! fixed tensor moment type ! 0 : none ! 1 (-1) : fixed 3-index tensor moment (or just lowering the symmetry) integer ftmtype ! number of fixed tensor moment entries integer ntmfix ! tensor moment indices for each entry: ! is, ia, l for the species, atom, angular momentum ! k, p, r, t for the 3-index tensor moment and vector component integer, allocatable :: itmfix(:,:) ! 3-index tensor component with conventional normalisation real(8), allocatable :: wkprfix(:) ! density matrices corresponding to the fixed tensor moments complex(8), allocatable :: dmftm(:,:,:,:,:) ! fixed tensor moment potential matrix complex(8), allocatable :: vmftm(:,:,:,:,:) ! fixed tensor moment step size real(8) tauftm ! tensor moments at t=0 of a TDDFT+U calculations real(8), allocatable :: wkpr0(:,:) ! tm3old is .true. if the tensor moments should be in the old complex convention logical tm3old end module elk-10.4.5/src/PaxHeaders/modrdm.f900000644000000000000000000000013214760372376014042 xustar0030 mtime=1740764414.420359684 30 atime=1740764413.063352639 30 ctime=1740764414.420359684 elk-10.4.5/src/modrdm.f900000644002504400250440000000213314760372376016563 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modrdm use modmain !--------------------------------------------------------------------! ! reduced density matrix functional theory (RDMFT) variables ! !--------------------------------------------------------------------! ! Coulomb potential matrix elements complex(8), allocatable :: vclmat(:,:,:) ! derivative of kinetic energy w.r.t. natural orbital coefficients complex(8), allocatable :: dkdc(:,:,:) ! step size for occupation numbers real(8) taurdmn ! step size for natural orbital coefficients real(8) taurdmc ! xc functional integer rdmxctype ! maximum number of self-consistent loops integer rdmmaxscl ! maximum number of iterations for occupation number optimisation integer maxitn ! maximum number of iteration for natural orbital optimisation integer maxitc ! exponent for the Power and hybrid functionals real(8) rdmalpha ! temperature real(8) rdmtemp ! entropy real(8) rdmentrpy end module elk-10.4.5/src/PaxHeaders/modphonon.f900000644000000000000000000000013214760372376014561 xustar0030 mtime=1740764414.421359689 30 atime=1740764413.064352644 30 ctime=1740764414.421359689 elk-10.4.5/src/modphonon.f900000644002504400250440000001334014760372376017304 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modphonon use modmain !--------------------------! ! phonon variables ! !--------------------------! ! number of phonon branches (3*natmtot) integer nbph ! current phonon q-point, species, atom and polarisation index integer iqph,isph,iaph,iasph,ipph ! tphq0 is .true. if q = 0 logical tphq0 ! number of vectors for writing out frequencies and eigenvectors integer nphwrt ! vectors in lattice coordinates for writing out frequencies and eigenvectors real(8), allocatable :: vqlwrt(:,:) ! Coulomb pseudopotential real(8) mustar ! number of temperatures for the Eliashberg equations and thermal properties integer ntemp ! dynamical matrices for all q-points complex(8), allocatable :: dynq(:,:,:) ! dynamical matrices for all R-points real(8), allocatable :: dynr(:,:,:) ! phonon frequencies for all q-points real(8), allocatable :: wphq(:,:) ! tphnat is .true. if the non-analytic term is to be added to the phonon ! dispersion; this requires the Born effective charges and dielectric function logical tphnat ! Born effective charge tensor for each atom real(8), allocatable :: bec(:,:,:) ! static dielectric tensor real(8) epsw0(3,3) !-----------------------------! ! supercell variables ! !-----------------------------! ! number of primitive unit cells in phonon supercell integer nscph ! Cartesian offset vectors for each primitive cell in the supercell real(8), allocatable :: vscph(:,:) ! phonon displacement distance real(8) deltaph !---------------------! ! k+q-vectors ! !---------------------! ! k+q-vectors in lattice coordinates real(8), allocatable :: vkql(:,:) ! k+q-vectors in Cartesian coordinates real(8), allocatable :: vkqc(:,:) !------------------------------! ! G+q-vector variables ! !------------------------------! ! G+q-vectors in Cartesian coordinates real(8), allocatable :: vgqc(:,:) ! G+q-vector lengths real(8), allocatable :: gqc(:) ! regularised Coulomb Green's function in G+q-space real(8), allocatable :: gclgq(:) ! spherical Bessel functions j_l(|G+q|R_mt) real(8), allocatable :: jlgqrmt(:,:,:) ! spherical harmonics for G+q-vectors complex(8), allocatable :: ylmgq(:,:) ! structure factors for G+q-vectors complex(8), allocatable :: sfacgq(:,:) ! smooth step function form factors for all species and G+q-vectors real(8), allocatable :: ffacgq(:,:) ! characteristic function derivative in G- and G+q-space complex(8), allocatable :: dcfunig(:) ! characteristic function derivative in real-space complex(8), allocatable :: dcfunir(:) !--------------------------------! ! G+k+q-vector variables ! !--------------------------------! ! number of G+k+q-vector for each k-point integer, allocatable :: ngkq(:,:) ! index from G+k+q-vectors to G-vectors integer, allocatable :: igkqig(:,:,:) ! G+k+q-vectors in lattice and Cartesian coordinates real(8), allocatable :: vgkql(:,:,:,:),vgkqc(:,:,:,:) ! G+k+q-vector lengths real(8), allocatable :: gkqc(:,:,:) ! structure factors for the G+k+q-vectors complex(8), allocatable :: sfacgkq(:,:,:,:) !----------------------------------------------------------! ! density functional perturbation theory variables ! !----------------------------------------------------------! ! density derivative complex(8), allocatable :: drhomt(:,:),drhoir(:) ! magnetisation derivative complex(8), allocatable :: dmagmt(:,:,:),dmagir(:,:) ! Coulomb potential derivative complex(8), allocatable :: dvclmt(:,:),dvclir(:) ! gradient of vsmt for the displaced muffin-tin complex(8), allocatable :: gvsmt(:) ! combined target array for dvsmt, dvsir, dbsmt and dbsir complex(8), allocatable, target :: dvsbs(:) ! muffin-tin Kohn-Sham potential derivative complex(8), pointer, contiguous :: dvsmt(:,:) ! interstitial Kohn-Sham potential derivative complex(8), allocatable :: dvsir(:) ! G+q-space interstitial Kohn-Sham potential derivative complex(8), pointer, contiguous :: dvsig(:) ! Kohn-Sham effective magnetic field derivative complex(8), pointer, contiguous :: dbsmt(:,:,:),dbsir(:,:) ! spin-orbit coupling radial function derivative complex(8), allocatable :: dsocfr(:,:) ! APW-APW Hamiltonian integral derivatives complex(8), allocatable :: dhaa(:,:,:,:,:,:) ! local-orbital-APW Hamiltonian integral derivatives complex(8), allocatable :: dhloa(:,:,:,:,:) ! local-orbital-local-orbital Hamiltonian integral derivatives complex(8), allocatable :: dhlolo(:,:,:,:) ! real Gaunt coefficient array real(8), allocatable :: gntyyy(:,:,:) ! smallest allowed perturbation theory denominator for eigenvector derivatives real(8) epsdev ! Fermi energy derivative real(8) defermi ! first-variational eigenvalue derivatives real(8), allocatable :: devalfv(:,:,:) ! second-variational eigenvalue derivatives real(8), allocatable :: devalsv(:,:) ! second-variational occupation number derivatives real(8), allocatable :: doccsv(:,:) !-------------------------------------------+ ! electron-phonon mean-field theory | !-------------------------------------------+ ! energy change of the electron system real(8) dengye ! energy change of the phonon system real(8) dengyph ! sum of energy changes in electron and phonon systems real(8) dengy ! phonon frequency cut-off below which modes are neglected real(8) wphcut ! scale factor of the electron-phonon term and its mixing parameter real(8) ephscf(2) ! anomalous is .true. if only the anomalous density matrix is to be used in the ! construction of the electron-phonon Hamiltonian logical anomalous ! tephde is .true. if D = D0 + E, otherwise D = D0 logical tephde ! single-precision electron-phonon matrix element array for each k- and q-point complex(4), allocatable :: ephmkq(:,:,:,:,:) end module elk-10.4.5/src/PaxHeaders/modtest.f900000644000000000000000000000013214760372376014237 xustar0030 mtime=1740764414.422359694 30 atime=1740764413.066352655 30 ctime=1740764414.422359694 elk-10.4.5/src/modtest.f900000644002504400250440000000467614760372376016776 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modtest use modmpi ! if test is .true. then the test variables are written to file logical test contains subroutine writetest(id,descr,nv,iv,iva,tol,rv,rva,zv,zva) implicit none ! arguments integer, intent(in) :: id character(*), intent(in) :: descr integer, optional, intent(in) :: nv integer, optional, intent(in) :: iv integer, optional, intent(in) :: iva(*) real(8), optional, intent(in) :: tol real(8), optional, intent(in) :: rv real(8), optional, intent(in) :: rva(*) complex(8), optional, intent(in) :: zv complex(8), optional, intent(in) :: zva(*) ! local variables integer j character(256) fname if (.not.test) return if (.not.mp_mpi) return if ((id < 0).or.(id > 999)) then write(*,*) write(*,'("Error(writetest): id out of range : ",I8)') id write(*,*) stop end if if ((present(iva)).or.(present(rva)).or.(present(zva))) then if (.not.present(nv)) then write(*,*) write(*,'("Error(writetest): missing argument nv")') write(*,*) stop else if (nv < 1) then write(*,*) write(*,'("Error(writetest): nv < 1 : ",I8)') nv write(*,*) stop end if end if end if if ((present(rv)).or.(present(rva)).or.(present(zv)).or.(present(zva))) then if (.not.present(tol)) then write(*,*) write(*,'("Error(writetest): missing argument tol")') write(*,*) stop end if end if write(fname,'("TEST_",I3.3,".OUT")') id !$OMP CRITICAL(writetest_) open(90,file=trim(fname),form='FORMATTED',action='WRITE') write(90,'("''",A,"''")') trim(descr) if (present(iv)) then write(90,'(2I8)') 1,1 write(90,'(2I8)') 1,iv else if (present(rv)) then write(90,'(2I8)') 2,1 write(90,'(G22.12)') tol write(90,'(I8,G22.12)') 1,rv else if (present(zv)) then write(90,'(2I8)') 3,1 write(90,'(G22.12)') tol write(90,'(I8,2G22.12)') 1,dble(zv),aimag(zv) else if (present(iva)) then write(90,'(2I8)') 1,nv do j=1,nv write(90,'(2I8)') j,iva(j) end do else if (present(rva)) then write(90,'(2I8)') 2,nv write(90,'(G22.12)') tol do j=1,nv write(90,'(I8,G22.12)') j,rva(j) end do else if (present(zva)) then write(90,'(2I8)') 3,nv write(90,'(G22.12)') tol do j=1,nv write(90,'(I8,2G22.12)') j,dble(zva(j)),aimag(zva(j)) end do end if close(90) !$OMP END CRITICAL(writetest_) end subroutine end module elk-10.4.5/src/PaxHeaders/modrandom.f900000644000000000000000000000012614760372376014543 xustar0028 mtime=1740764414.4233597 30 atime=1740764413.068352665 28 ctime=1740764414.4233597 elk-10.4.5/src/modrandom.f900000644002504400250440000000251414760372376017264 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modrandom ! random number generator state integer(8) :: rndstate(0:5)=[799047353, 1322018920, 1014372120, 1198189977, & 832907020, 5678910] contains !BOP ! !ROUTINE: randomu ! !INTERFACE: real(8) function randomu() ! !DESCRIPTION: ! Generates random numbers with a uniform distribution in the interval $[0,1]$ ! using the fifth-order multiple recursive generator of P. L'Ecuyer, ! F. Blouin, and R. Coutre, {\it ACM Trans. Modeling Comput. Simulation} ! {\bf 3}, 87 (1993). The sequence of numbers $r_i$ is produced from ! $$ x_i=(a_1 x_{i-1}+a_5 x_{i-5})\mod m $$ ! with $r_i=x_i/m$. The period is about $2^{155}$. ! ! !REVISION HISTORY: ! Created January 2012 (JKD) ! Changed initial state, April 2017 (JKD) !EOP !BOC implicit none ! local variables ! parameters taken from the GNU Scientific Library (GSL) integer(8), parameter :: a1=107374182, a5=104480, m=2147483647 integer(8) :: i=0 integer(8) i1,i5 !$OMP CRITICAL(randomu_) i=modulo(i+1,6_8) i1=modulo(i-1,6_8) i5=modulo(i-5,6_8) rndstate(i)=int(mod(a1*rndstate(i1)+a5*rndstate(i5),m)) randomu=dble(rndstate(i))/dble(m) !$OMP END CRITICAL(randomu_) end function !EOC end module elk-10.4.5/src/PaxHeaders/modpw.f900000644000000000000000000000012714760372376013712 xustar0029 mtime=1740764414.42535971 29 atime=1740764413.06935267 29 ctime=1740764414.42535971 elk-10.4.5/src/modpw.f900000644002504400250440000000320214760372376016425 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modpw !----------------------------! ! H-vector variables ! !----------------------------! ! reduceh is .true. if the H-vectors are reduced with the crystal symmetries logical reduceh ! H-vector cut-off for interstitial potential and density real(8) hmaxvr ! H-vector grid sizes integer ngridh(3) ! total number of H-vectors integer nhtot ! integer grid intervals for each direction integer inthv(2,3) ! number of H-vectors with |H| < hmaxvr integer nhvec ! H-vector integer coordinates (i1,i2,i3) integer, allocatable :: ivh(:,:) ! H-vector multiplicity after symmetry reduction integer, allocatable :: mulh(:) ! H-vectors in Cartesian coordinates real(8), allocatable :: vhc(:,:) ! length of H-vectors real(8), allocatable :: hc(:) ! H-vector transformation matrix real(8) vhmat(3,3) !------------------------------! ! H+k-vector variables ! !------------------------------! ! maximum |H+k| cut-off for plane wave real(8) hkmax ! number of H+k-vectors for plane waves integer, allocatable :: nhk(:,:) ! maximum number of H+k-vectors over all k-points integer nhkmax ! index from H+k-vectors to G-vectors integer, allocatable :: ihkig(:,:,:) ! H+k-vectors in lattice coordinates real(8), allocatable :: vhkl(:,:,:,:) ! H+k-vectors in Cartesian coordinates real(8), allocatable :: vhkc(:,:,:,:) ! length of H+k-vectors real(8), allocatable :: hkc(:,:,:) ! structure factors for the H+k-vectors complex(8), allocatable :: sfachk(:,:,:,:) end module elk-10.4.5/src/PaxHeaders/modvars.f900000644000000000000000000000013214760372376014233 xustar0030 mtime=1740764414.426359715 30 atime=1740764413.071352681 30 ctime=1740764414.426359715 elk-10.4.5/src/modvars.f900000644002504400250440000000450614760372376016762 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modvars ! if wrtvars is .true. then variables are written to VARIABLES.OUT logical wrtvars ! if batch is .true. then Elk will run in batch mode logical batch contains subroutine writevars(vname,n1,n2,n3,n4,n5,n6,nv,iv,iva,rv,rva,zv,zva,sv,sva) implicit none ! arguments character(*), intent(in) :: vname integer, optional, intent(in) :: n1,n2,n3,n4,n5,n6 integer, optional, intent(in) :: nv,iv,iva(*) real(8), optional, intent(in) :: rv,rva(*) complex(8), optional, intent(in) :: zv,zva(*) character(*), optional, intent(in) :: sv,sva(*) ! local variables integer i if ((present(iva)).or.(present(rva)).or.(present(zva)).or.(present(sva))) then if (.not.present(nv)) then write(*,*) write(*,'("Error(writevars): missing argument nv")') write(*,*) stop else if (nv < 0) then write(*,*) write(*,'("Error(writevars): nv < 0 : ",I8)') nv write(*,*) stop end if end if end if open(95,file='VARIABLES.OUT',position='APPEND',form='FORMATTED',action='WRITE') write(95,*) write(95,'(A)',advance='NO') trim(vname) if (present(n1)) write(95,'(I8)',advance='NO') n1 if (present(n2)) write(95,'(I8)',advance='NO') n2 if (present(n3)) write(95,'(I8)',advance='NO') n3 if (present(n4)) write(95,'(I8)',advance='NO') n4 if (present(n5)) write(95,'(I8)',advance='NO') n5 if (present(n6)) write(95,'(I8)',advance='NO') n6 write(95,*) if (present(iv)) then write(95,'(2I8)') 1,1 write(95,'(I8)') iv else if (present(rv)) then write(95,'(2I8)') 2,1 write(95,'(G22.12)') rv else if (present(zv)) then write(95,'(2I8)') 3,1 write(95,'(2G22.12)') dble(zv),aimag(zv) else if (present(sv)) then write(95,'(2I8)') 4,1 write(95,'(A)') trim(sv) else if (present(iva)) then write(95,'(2I8)') 1,nv do i=1,nv write(95,'(I8)') iva(i) end do else if (present(rva)) then write(95,'(2I8)') 2,nv do i=1,nv write(95,'(G22.12)') rva(i) end do else if (present(zva)) then write(95,'(2I8)') 3,nv do i=1,nv write(95,'(2G22.12)') dble(zva(i)),aimag(zva(i)) end do else if (present(sva)) then write(95,'(2I8)') 4,nv do i=1,nv write(95,'(A)') trim(sva(i)) end do end if close(95) end subroutine end module elk-10.4.5/src/PaxHeaders/modtddft.f900000644000000000000000000000013214760372376014365 xustar0030 mtime=1740764414.428359726 30 atime=1740764413.073352691 30 ctime=1740764414.428359726 elk-10.4.5/src/modtddft.f900000644002504400250440000000761114760372376017114 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modtddft !-----------------------------------------! ! TDDFT linear response variables ! !-----------------------------------------! ! exchange-correlation kernel type integer fxctype(3) ! parameters for long-range correction (LRC) kernel real(8) fxclrc(2) ! number of independent spin components of the f_xc spin tensor integer nscfxc ! magnetic linear dichroism (MLD) angle between the electric and magnetic fields real(8) thetamld !---------------------------------------------! ! TDDFT real-time evolution variables ! !---------------------------------------------! ! number of laser pulses defining the time-dependent A-field integer npulse ! laser pulse parameters: vector amplitude, frequency, phase, chirp rate, ! peak time, full-width at half-maximum, spin components real(8), allocatable :: pulse(:,:) ! number of A-field ramps integer nramp ! ramp parameters: vector amplitude, ramp start time, linear, quadratic, cubic, ! quartic coefficients, spin components real(8), allocatable :: ramp(:,:) ! number of A-field steps integer nstep ! step parameters: vector amplitude, step start and stop times, spin components real(8), allocatable :: step(:,:) ! total simulation time real(8) tstime ! time step length real(8) dtimes ! number of time steps integer ntimes ! starting time step integer itimes0 ! current time step integer itimes ! time steps real(8), allocatable :: times(:) ! tdt0 is .true. if the time evolution starts at t=0 logical tdt0 ! phase defining complex direction of time evolution real(8) tdphi ! number of time steps after which the time-dependent eigenvectors are backed up integer ntsbackup ! tafieldt is .true. if a time-dependent vector potential is applied logical tafieldt ! time-dependent total A-field (external plus induced) real(8), allocatable :: afieldt(:,:) ! tafspt is .true. if the A-field is spin- and time-dependent logical tafspt ! spin- and time-dependent A-field real(8), allocatable :: afspt(:,:,:) ! induced A-field and its time derivative at the current time step real(8) afindt(3,0:1) ! induced A-field parameters real(8) afindpm(0:2) ! if tafindt is .true. then the induced A-field is determined from Maxwell's ! equation and added to the total logical tafindt ! electric field at current time step real(8) efieldt(3) ! observables are written to file every ntswrite(1) time steps; this begins ! at or after time step ntswrite(2); writing occurs at the first time step ! irrespective of ntswrite integer ntswrite(2) ! ttswrite is .true. if observables are to be written for the current time step logical ttswrite ! static charge density real(8), allocatable :: rhosmt(:,:,:),rhosir(:,:) ! total static charge real(8) chgstot(3) ! muffin-tin static charge real(8), allocatable :: chgsmt(:,:) ! gradient of the muffin-tin Coulomb potential of the nucleus and static density complex(8), allocatable :: gvnsmt(:,:,:) ! the following variables are .true. if the corresponding quantities are to be ! written every ntswrite time steps logical tdrho1d,tdrho2d,tdrho3d logical tdmag1d,tdmag2d,tdmag3d logical tdjr1d,tdjr2d,tdjr3d logical tddos,tdlsj,tdjtk,tdxrmk ! magnitude of complex numbers added to initial eigenvectors real(8) rndevt0 ! number of time steps between force calculations integer ntsforce ! ttsforce is .true. if forces are calculated for the current time step logical ttsforce ! total atomic forces at each time step real(8), allocatable :: forcet(:,:,:) ! number of time steps after which the time-dependent Kohn-Sham orbitals are ! made strictly orthogonal using a singular value decomposition integer ntsorth ! jtconst0 is .true. if the constant part of J(t) should be set to zero when ! calculating the dielectric function; this effectively removes the Drude term logical jtconst0 end module elk-10.4.5/src/PaxHeaders/modgw.f900000644000000000000000000000013214760372376013675 xustar0030 mtime=1740764414.429359731 30 atime=1740764413.074352696 30 ctime=1740764414.429359731 elk-10.4.5/src/modgw.f900000644002504400250440000000272314760372376016423 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. module modgw ! maximum Matsubara frequency for the GW calculation real(8) wmaxgw ! maximum number of Matsubara frequencies integer nwgw ! integer grid intervals for Matsubara frequencies integer intwgw(2) ! number of prime factors for the Matsubara frequency FFT integer npfftw ! map from frequency index to FFT array integer, allocatable :: iwfft(:) ! maximum fermionic Matsubara frequency index to be used for the GW calculation integer nwfm ! maximum bosonic frequency index integer nwbs ! imaginary frequencies used for the GW calculation real(8), allocatable :: wgw(:) ! complex fermionic frequencies complex(8), allocatable :: wfm(:) ! twdiag is .true. if the screened interaction W is taken to be diagonal logical twdiag ! tsediag is .true. if the GW self-energy is taken to be diagonal logical tsediag ! type of analytic continuation to be used for determining the self-energy on ! the real axis integer actype ! number of poles used for fitting the self-energy matrix elements integer npole ! number of complex shifts used in averaging the Pade approximant for the ! analytic continuation of the self-energy to the real axis integer nspade ! ksgwrho is .true. if the GW density is to be used in the self-consistent ! Kohn-Sham calculation logical ksgwrho end module elk-10.4.5/src/PaxHeaders/modulr.f900000644000000000000000000000013214760372376014062 xustar0030 mtime=1740764414.430359736 30 atime=1740764413.076352707 30 ctime=1740764414.430359736 elk-10.4.5/src/modulr.f900000644002504400250440000000701014760372376016602 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modulr !-----------------------------! ! ultracell variables ! !-----------------------------! ! ultracell lattice vectors stored column-wise real(8) avecu(3,3) ! ultracell reciprocal lattice vectors real(8) bvecu(3,3) ! ultracell volume and Brillouin zone volume real(8) omegau,omegabzu ! original number of k-points integer nkpt0 ! kappa-point grid sizes integer ngridkpa(3) ! integer grid intervals for the kappa-points integer intkpa(2,3) ! number of kappa-points integer nkpa ! R-vectors in Cartesian coordinates spanning the ultracell real(8), allocatable :: vrcu(:,:) !------------------------------! ! G+Q-vector variables ! !------------------------------! ! small Q cut-off for non-zero Q-vectors real(8) q0cut ! G+Q-vectors in Cartesian coordinates real(8), allocatable :: vgqc(:,:,:) ! |G+Q| for all G+Q-vectors real(8), allocatable :: gqc(:,:) ! Coulomb Green's function in G+Q-space = 4 pi / |G+Q|^2 real(8), allocatable :: gclgq(:,:) ! spherical Bessel functions j_l(|G+Q|R_mt) real(8), allocatable :: jlgqrmt(:,:,:,:) ! spherical harmonics of the G+Q-vectors complex(8), allocatable :: ylmgq(:,:,:) ! structure factors for the G+Q-vectors complex(8), allocatable :: sfacgq(:,:,:) ! phase factor functions exp(iQ.r) in each muffin-tin complex(8), allocatable :: expqmt(:,:,:) !---------------------------------------------------! ! ultra long-range densities and potentials ! !---------------------------------------------------! ! R-dependent density and magnetisation real(8), allocatable :: rhormt(:,:,:),rhorir(:,:) real(8), allocatable :: magrmt(:,:,:,:),magrir(:,:,:) ! muffin-tin charges each R-vector real(8), allocatable :: chgmtru(:,:) ! muffin-tin, interstitial and total moments for each R-vector real(8), allocatable :: mommtru(:,:,:),momirru(:,:),momtotru(:,:) ! Q-dependent density and magnetisation complex(8), allocatable :: rhoqmt(:,:,:),rhoqir(:,:) complex(8), allocatable :: magqmt(:,:,:,:),magqir(:,:,:) ! trdvclr is .true. if the real-space external Coulomb potential should be read ! in from file logical trdvclr ! Q-dependent external Coulomb potential (FFT ordering) complex(8), allocatable :: vclq(:) ! Q-dependent external magnetic field complex(8), allocatable :: bfcq(:,:) ! Q-dependent external muffin-tin magnetic fields complex(8), allocatable :: bfcmtq(:,:,:) ! global external magnetic field in Cartesian coordinates real(8) bfielduc(3) ! electric field vector in Cartesian coordinates real(8) efielduc(3) ! if tbdipu is .true. then the spin dipole-dipole interaction is included logical tbdipu ! Q-dependent magnetic dipole field complex(8), allocatable :: bdipq(:,:) ! Q-dependent Kohn-Sham potential and magnetic field complex(8), allocatable, target :: vsbsq(:) complex(8), pointer, contiguous :: vsqmt(:,:,:),vsqir(:,:) complex(8), pointer, contiguous :: bsqmt(:,:,:,:),bsqir(:,:,:) ! random amplitude used for initialising the long-range magnetic field real(8) rndbfcu ! if tplotq0 is .true. then the Q=0 term is included when generating plots logical tplotq0 !----------------------------------------------! ! eigenvalue and eigenvector variables ! !----------------------------------------------! ! number of ultra long-range states integer nstulr ! long-range eigenvalues real(8), allocatable :: evalu(:,:) ! long-range occupation numbers real(8), allocatable :: occulr(:,:) end module elk-10.4.5/src/PaxHeaders/modbog.f900000644000000000000000000000013214760372376014027 xustar0030 mtime=1740764414.431359741 30 atime=1740764413.077352712 30 ctime=1740764414.431359741 elk-10.4.5/src/modbog.f900000644002504400250440000000304114760372376016547 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modbog ! combined target array for fermionic and bosonic density matrices complex(8), allocatable, target :: duvwx(:) !----------------------------------------! ! fermionic Bogoliubov variables ! !----------------------------------------! ! Bogoliubov equation eigenvalues real(8), allocatable :: evaluv(:,:) ! V-norm for each state and k-point real(8), allocatable :: vnorm(:,:) ! Fermi energy adjustment step size real(8) tauefm ! Fermi energy convergence tolerance real(8) epsefm ! Hartree-Fock-Bogoliubov coupling constant real(8) ehfb ! density matrices VV† and UV† complex(8), pointer, contiguous :: dvv(:,:,:),duv(:,:,:) ! fermionic anomalous correlation entropy real(8) face ! bdiag is .true. if the matrix B is taken to be diagonal logical bdiag ! cut-off energy for matrix B (elements outside this window are set to zero) real(8) ecutb !--------------------------------------! ! bosonic Bogoliubov variables ! !--------------------------------------! ! Bogoliubov equation eigenvalues real(8), allocatable :: evalwx(:,:) ! power used in formula for (W,X) pseudo-normalisation (see article) integer pwxpsn ! X-norm for each branch and q-point real(8), allocatable :: xnorm(:,:) ! density matrices XX† and WX† complex(8), pointer, contiguous :: dxx(:,:,:),dwx(:,:,:) ! ediag is .true. if the matrix E is taken to be diagonal logical ediag end module elk-10.4.5/src/PaxHeaders/modtdhfc.f900000644000000000000000000000013214760372376014350 xustar0030 mtime=1740764414.432359746 30 atime=1740764413.079352722 30 ctime=1740764414.432359746 elk-10.4.5/src/modtdhfc.f900000644002504400250440000000103114760372376017065 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. Harris-Lee. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modtdhfc ! energy cut-off for TDHFC states around the Fermi energy real(8) ecutthc ! total number of states integer nthc ! maximum number of states used per k-point integer nthcpk ! number of states for each k-point integer, allocatable :: nstthc(:) ! index to used states for each k-point integer, allocatable :: idxthc(:,:) end module elk-10.4.5/src/PaxHeaders/moddelf.f900000644000000000000000000000013214760372376014172 xustar0030 mtime=1740764414.434359757 30 atime=1740764413.080352727 30 ctime=1740764414.434359757 elk-10.4.5/src/moddelf.f900000644002504400250440000000401514760372376016714 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module moddelf use modphonon use modramdisk use modmpi contains subroutine delfile(fname) implicit none ! arguments character(*), intent(in) :: fname ! local variables integer ios open(40,file=fname,iostat=ios) close(40,status='DELETE',iostat=ios) end subroutine subroutine delfiles(evec,devec,eval,occ,pmat,epsi) implicit none ! arguments logical, optional, intent(in) :: evec,devec,eval,occ,pmat,epsi ! local variables character(256) fext,fname if (present(evec)) then ! delete the first-variational eigenvector file fname=trim(scrpath)//'EVECFV'//trim(filext) if (mp_mpi) call delfile(fname) if (ramdisk) call delfrd(fname) ! delete the second-variational eigenvector file fname=trim(scrpath)//'EVECSV'//trim(filext) if (mp_mpi) call delfile(fname) if (ramdisk) call delfrd(fname) end if if (present(devec)) then ! construct the dynamical matrix file extension call dynfext(iqph,isph,iaph,ipph,fext) ! delete the eigenvector derivative files fname=trim(scrpath)//'DEVECFV'//trim(fext) if (mp_mpi) call delfile(fname) if (ramdisk) call delfrd(fname) fname=trim(scrpath)//'DEVECSV'//trim(fext) if (mp_mpi) call delfile(fname) if (ramdisk) call delfrd(fname) end if if (present(eval)) then ! delete the first-variational eigenvalue file fname='EVALFV'//trim(filext) if (mp_mpi) call delfile(fname) if (ramdisk) call delfrd(fname) ! delete the second-variational eigenvalue file if (mp_mpi) call delfile('EVALSV'//trim(filext)) end if if (present(occ)) then ! delete the occupation number file if (mp_mpi) call delfile('OCCSV'//trim(filext)) end if if (present(pmat)) then ! delete the momentum matrix elements file if (mp_mpi) call delfile('PMAT.OUT') if (ramdisk) call delfrd('PMAT.OUT') end if if (present(epsi)) then ! delete the inverse dielectric function file if (mp_mpi) call delfile('EPSINV.OUT') end if end subroutine end module elk-10.4.5/src/PaxHeaders/modomp.f900000644000000000000000000000013214760372376014053 xustar0030 mtime=1740764414.435359762 30 atime=1740764413.082352738 30 ctime=1740764414.435359762 elk-10.4.5/src/modomp.f900000644002504400250440000000572514760372376016606 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module modomp use omp_lib ! maximum number of OpenMP threads available integer maxthd ! maximum number of OpenMP threads for the first nesting level integer maxthd1 ! maximum number of threads available to MKL integer maxthdmkl ! maximum OpenMP nesting level integer maxlvl ! number of active OpenMP threads for each nesting level integer, allocatable, protected :: nathd(:) interface integer function mkl_set_num_threads_local(num_threads) integer, intent(in) :: num_threads end function end interface contains subroutine omp_init implicit none ! determine the maximum number of available threads select case(maxthd) case(:-1) ! set the number of threads equal to a fraction of the number of processors maxthd=omp_get_num_procs()/abs(maxthd) maxthd=max(maxthd,1) call omp_set_num_threads(maxthd) case(0) ! use the system default number of threads maxthd=omp_get_max_threads() case default ! use the number of threads specified in the input file call omp_set_num_threads(maxthd) end select ! determine the maximum number of threads available at first nesting level select case(maxthd1) case(:-1) maxthd1=maxthd/abs(maxthd1) maxthd1=max(maxthd1,1) case(0) maxthd1=maxthd case default maxthd1=min(maxthd1,maxthd) end select ! switch off dynamic allocation of threads call omp_set_dynamic(.false.) ! allow nested parallelism (deprecated in OpenMP version 5) call omp_set_nested(.true.) ! set the maximum nesting level call omp_set_max_active_levels(maxlvl) ! allocate the number of active threads array if (allocated(nathd)) deallocate(nathd) allocate(nathd(0:maxlvl)) ! initialise the number of active threads call omp_reset end subroutine subroutine omp_reset implicit none ! number of active threads at each nesting level nathd(0)=1 nathd(1:maxlvl)=0 end subroutine subroutine holdthd(nloop,nthd) implicit none ! arguments integer, intent(in) :: nloop integer, intent(out) :: nthd ! local variables integer lvl,na,n ! current nesting level lvl=omp_get_level() if ((lvl < 0).or.(lvl >= maxlvl)) then nthd=1 return end if ! determine number of active threads at the current nesting level na=nathd(lvl) na=max(min(na,maxthd),1) ! number of threads allowed for this loop nthd=maxthd/na if (mod(maxthd,na) > 0) nthd=nthd+1 if (lvl == 0) nthd=min(nthd,maxthd1) nthd=max(min(nthd,maxthd,nloop),1) ! add to number of active threads in next nesting level n=nathd(lvl+1)+nthd n=max(min(n,maxthd),0) !$OMP ATOMIC WRITE nathd(lvl+1)=n end subroutine subroutine freethd(nthd) implicit none ! arguments integer, intent(in) :: nthd ! local variables integer lvl,n ! current nesting level lvl=omp_get_level() if ((lvl < 0).or.(lvl >= maxlvl)) return ! subtract from the number of active threads in next nesting level n=nathd(lvl+1)-nthd n=max(min(n,maxthd),0) !$OMP ATOMIC WRITE nathd(lvl+1)=n end subroutine end module elk-10.4.5/src/PaxHeaders/mkl_init.f900000644000000000000000000000013214760372376014366 xustar0030 mtime=1740764414.437359772 30 atime=1740764413.083352743 30 ctime=1740764414.437359772 elk-10.4.5/src/mkl_init.f900000644002504400250440000000117614760372376017115 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine mkl_init use modomp implicit none ! set the initial global number of MKL threads equal to one call mkl_set_num_threads(1) ! set the maximum number of threads available to MKL select case(maxthdmkl) case(:-1) maxthdmkl=maxthd/abs(maxthdmkl) maxthdmkl=max(maxthdmkl,1) case(0) maxthdmkl=maxthd case default maxthdmkl=min(maxthdmkl,maxthd) end select ! enable dynamic thread allocation call mkl_set_dynamic(.true.) end subroutine elk-10.4.5/src/PaxHeaders/w90_stub.f900000644000000000000000000000013214760372377014235 xustar0030 mtime=1740764415.430364928 30 atime=1740764413.085352753 30 ctime=1740764415.430364928 elk-10.4.5/src/w90_stub.f900000644002504400250440000000322114760372377016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin and Lars Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. ! Stub routines for Wannier90 library. subroutine wannier_setup(seed__name,mp_grid_loc,num_kpts_loc, & real_lattice_loc,recip_lattice_loc,kpt_latt_loc,num_bands_tot, & num_atoms_loc,atom_symbols_loc,atoms_cart_loc, gamma_only_loc,spinors_loc, & nntot_loc,nnlist_loc,nncell_loc,num_bands_loc,num_wann_loc, & proj_site_loc,proj_l_loc,proj_m_loc,proj_radial_loc,proj_z_loc, & proj_x_loc,proj_zona_loc,exclude_bands_loc,proj_s_loc,proj_s_qaxis_loc) implicit none ! arguments character(*) seed__name integer mp_grid_loc(3) integer num_kpts_loc real(8) real_lattice_loc(3,3) real(8) recip_lattice_loc(3,3) real(8) kpt_latt_loc(3,num_kpts_loc) integer num_bands_tot integer num_atoms_loc character(*) atom_symbols_loc(num_atoms_loc) real(8) atoms_cart_loc(3,num_atoms_loc) logical gamma_only_loc logical spinors_loc integer nntot_loc integer nnlist_loc(num_kpts_loc,*) integer nncell_loc(3,num_kpts_loc,*) integer num_bands_loc integer num_wann_loc real(8) proj_site_loc(3,num_bands_tot) integer proj_l_loc(num_bands_tot) integer proj_m_loc(num_bands_tot) integer proj_radial_loc(num_bands_tot) real(8) proj_z_loc(3,num_bands_tot) real(8) proj_x_loc(3,num_bands_tot) real(8) proj_zona_loc(num_bands_tot) integer exclude_bands_loc(num_bands_tot) integer, optional :: proj_s_loc(num_bands_tot) real(8), optional :: proj_s_qaxis_loc(3,num_bands_tot) write(*,*) write(*,'("Error(wannier_setup): libwannier not or improperly installed")') write(*,*) error stop end subroutine !EOC elk-10.4.5/src/PaxHeaders/modw90.f900000644000000000000000000000013214760372376013677 xustar0030 mtime=1740764414.439359783 30 atime=1740764413.086352758 30 ctime=1740764414.439359783 elk-10.4.5/src/modw90.f900000644002504400250440000000257614760372376016433 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Jon Lafuente and Manh Duc Le; 2017-18 Arsenii Gerasimov, ! Yaroslav Kvashnin and Lars Nordstrom. This file is distributed under the terms ! of the GNU General Public License. See the file COPYING for license details. module modw90 !---------------------------------------! ! Wannier90 interface variables ! !---------------------------------------! ! seedname for all Wannier90 files character(256) seedname ! number of extra lines to write to .win file integer nxlwin ! extra lines to write to .win file character(256), allocatable :: xlwin(:) ! number of Wannier functions to calculate integer num_wann ! number of bands to pass to Wannier90 integer num_bands ! index to bands integer, allocatable :: idxw90(:) ! number of iterations for the minimisation of omega integer num_iter ! number of iterations for disentanglement integer dis_num_iter ! trial step for the line search minimisation real(8) trial_step ! maximum number of nearest neighbours per k-point integer, parameter :: num_nnmax=12 ! total number of nearest neighbours for each k-point integer nntot ! list of nearest neighbours for each k-point integer, allocatable :: nnlist(:,:) ! G-vector offset for each nearest neighbour integer, allocatable :: nncell(:,:,:) ! wrtunk is .true. if the UNKkkkkk.s files are to be written in order to ! enable real-space wavefunction plotting logical wrtunk end module elk-10.4.5/src/PaxHeaders/zfftifc_fftw.f900000644000000000000000000000013214760372377015242 xustar0030 mtime=1740764415.460365084 30 atime=1740764413.088352769 30 ctime=1740764415.460365084 elk-10.4.5/src/zfftifc_fftw.f900000644002504400250440000000264214760372377017770 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zfftifc(nd,n,sgn,z) implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn complex(8), intent(inout) :: z(*) ! local variables integer, parameter :: FFTW_ESTIMATE=64 integer p integer(8) plan real(8) t1 ! interface to FFTW version 3 !$OMP CRITICAL(fftw_) call dfftw_plan_dft(plan,nd,n,z,z,sgn,FFTW_ESTIMATE) !$OMP END CRITICAL(fftw_) call dfftw_execute(plan) !$OMP CRITICAL(fftw_) call dfftw_destroy_plan(plan) !$OMP END CRITICAL(fftw_) if (sgn == -1) then p=product(n(1:nd)) t1=1.d0/dble(p) call zdscal(p,t1,z,1) end if end subroutine subroutine rzfftifc(nd,n,sgn,r,z) implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn real(8), intent(inout) :: r(*) complex(8), intent(inout) :: z(*) ! local variables integer, parameter :: FFTW_ESTIMATE=64 integer p integer(8) plan real(8) t1 !$OMP CRITICAL(fftw_) if (sgn == -1) then call dfftw_plan_dft_r2c(plan,nd,n,r,z,FFTW_ESTIMATE) else call dfftw_plan_dft_c2r(plan,nd,n,z,r,FFTW_ESTIMATE) end if !$OMP END CRITICAL(fftw_) call dfftw_execute(plan) !$OMP CRITICAL(fftw_) call dfftw_destroy_plan(plan) !$OMP END CRITICAL(fftw_) if (sgn == -1) then p=product(n(1:nd)) t1=1.d0/dble(p) p=p/n(1) p=p*(n(1)/2+1) call zdscal(p,t1,z,1) end if end subroutine elk-10.4.5/src/PaxHeaders/cfftifc_fftw.f900000644000000000000000000000013214760372377015213 xustar0030 mtime=1740764415.461365089 30 atime=1740764413.090352779 30 ctime=1740764415.461365089 elk-10.4.5/src/cfftifc_fftw.f900000644002504400250440000000261214760372377017736 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cfftifc(nd,n,sgn,c) implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn complex(4), intent(inout) :: c(*) ! local variables integer, parameter :: FFTW_ESTIMATE=64 integer p integer(8) plan real(4) t1 ! interface to FFTW version 3 !$OMP CRITICAL(fftw_) call sfftw_plan_dft(plan,nd,n,c,c,sgn,FFTW_ESTIMATE) !$OMP END CRITICAL(fftw_) call sfftw_execute(plan) !$OMP CRITICAL(fftw_) call sfftw_destroy_plan(plan) !$OMP END CRITICAL(fftw_) if (sgn == -1) then p=product(n(1:nd)) t1=1.e0/real(p) call csscal(p,t1,c,1) end if end subroutine subroutine rcfftifc(nd,n,sgn,r,c) implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn real(4), intent(inout) :: r(*) complex(4), intent(inout) :: c(*) ! local variables integer, parameter :: FFTW_ESTIMATE=64 integer p integer(8) plan real(4) t1 !$OMP CRITICAL(fftw_) if (sgn == -1) then call sfftw_plan_dft_r2c(plan,nd,n,r,c,FFTW_ESTIMATE) else call sfftw_plan_dft_c2r(plan,nd,n,c,r,FFTW_ESTIMATE) end if !$OMP END CRITICAL(fftw_) call sfftw_execute(plan) !$OMP CRITICAL(fftw_) call sfftw_destroy_plan(plan) !$OMP END CRITICAL(fftw_) if (sgn == -1) then p=product(n(1:nd)) t1=1.e0/real(p) p=p/n(1) p=p*(n(1)/2+1) call csscal(p,t1,c,1) end if end subroutine elk-10.4.5/src/PaxHeaders/elk.f900000644000000000000000000000013214760372376013333 xustar0030 mtime=1740764414.444359809 30 atime=1740764413.091352784 30 ctime=1740764414.444359809 elk-10.4.5/src/elk.f900000644002504400250440000026006114760372376016062 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2011 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. ! main routine for the Elk code program elk use modmain use modmpi use modomp use modvars use modramdisk use moddelf implicit none ! local variables logical exist character(64) str ! initialise MPI execution environment call mpi_init(ierror) ! duplicate mpi_comm_world call mpi_comm_dup(mpi_comm_world,mpicom,ierror) ! determine the number of MPI processes call mpi_comm_size(mpicom,np_mpi,ierror) ! determine the local MPI process number call mpi_comm_rank(mpicom,lp_mpi,ierror) ! determine if the local process is the master if (lp_mpi == 0) then mp_mpi=.true. write(str,'("Elk code version ",I0,".",I0,".",I0," started")') version call writebox(6,trim(str)) else mp_mpi=.false. end if 10 continue ! read input files call readinput ! initialise OpenMP variables call omp_init ! initialise the MKL library call mkl_init if (mp_mpi) then write(*,*) write(*,'("Number of MPI processes : ",I6)') np_mpi write(*,'("Number of OpenMP threads per MPI process : ",I4)') maxthd write(*,'("Total number of threads (MPI x OpenMP) : ",I6)') np_mpi*maxthd write(*,'("Maximum OpenMP nesting level : ",I4)') maxlvl write(*,'("Number of OpenMP threads at first nesting level : ",I4)') maxthd1 write(*,'("Number of MKL threads : ",I4)') maxthdmkl ! check if Elk is already running in this directory inquire(file='RUNNING',exist=exist) if (exist) then write(*,*) write(*,'("Info(elk): several copies of Elk may be running in this path")') write(*,'("(this could be intentional, or result from a previous crash,")') write(*,'(" or arise from an incorrect MPI compilation)")') else open(50,file='RUNNING') close(50) end if if (batch) then wrtvars=.true. write(*,*) write(*,'("Batch mode enabled")') end if if (wrtvars) then ! delete the VARIABLES.OUT file call delfile('VARIABLES.OUT') ! write version number to VARIABLES.OUT call writevars('version',nv=3,iva=version) end if else wrtvars=.false. end if ! initialise the RAM disk if required if (ramdisk) then call initrd if (mp_mpi) then write(*,*) write(*,'("RAM disk enabled")') if (.not.wrtdsk) then write(*,*) write(*,'("Info(elk): some direct access files are not written to disk")') end if end if else wrtdsk=.true. end if ! perform the tasks do itask=1,ntasks task=tasks(itask) if (mp_mpi) then write(str,'("Current task : ",I0)') task call writebox(6,trim(str)) end if ! increment the batch variables if required if (batch) call batchdv ! check if task can be run with MPI if (lp_mpi > 0) then if (all(task /= [0,1,2,3,5,15,16,28,29,61,62,63,110,120,121,125,135,136, & 162,170,180,185,200,201,202,205,208,209,240,241,270,271,300,320,330,331, & 350,351,352,371,372,373,380,390,420,421,440,460,461,462,463,471,478,600, & 610,620,640,680,700,701,720])) then write(*,'("Info(elk): MPI process ",I6," idle for task ",I6)') lp_mpi,task goto 20 end if end if ! write task to VARIABLES.OUT if (wrtvars) call writevars('task',iv=task) select case(task) case(0,1) call gndstate case(2,3) call geomopt case(5) call hartfock case(10) call writedos case(14) call writesf case(15,16) call writelsj case(20,21,22,23) call bandstr case(25) call effmass case(28,29) call mae case(31,32,33) call rhoplot case(41,42,43) call potplot case(51,52,53) call elfplot case(61,62,63,162) call wfplot case(65) call wfcrplot case(68) call rdstatus case(71,72,73,81,82,83,141,142,143,151,152,153) call vecplot case(91,92,93) call dbxcplot case(100,101,103,104) call fermisurf case(102) call fermisurfbxsf case(105) call nesting case(110) call mossbauer case(115) call writeefg case(120) call writepmat case(121) call dielectric case(122) call moke case(125) call nonlinopt case(130) call writeexpmat case(135) call writewfpw case(140) call elnes case(150) call writeevsp case(160) call torque case(170) call writeemd case(171,172,173) call emdplot case(180) call writeepsinv case(185) call writehmlbse case(186) call writeevbse case(187) call dielectric_bse case(190) call geomplot case(195) call sfacrho case(196) call sfacmag case(200,201,202) call phononsc case(205) call phonon case(208,209) call bornechg case(210) call phdos case(220) call phdisp case(230) call writephn case(240,241) call ephcouple case(245) call phlwidth case(250) call alpha2f case(260) call eliashberg case(270,271) call gndsteph case(280) call ephdos case(285) call aceplot case(300) call rdmft case(320) call tddftlr case(330,331) call tddftsplr case(341,342,343) call wxcplot case(350,351,352) call spiralsc case(371,372,373) call jprplot case(380) call piezoelt case(390) call magnetoelt case(400) call writetm case(420,421) call moldyn case(430) call writestrain case(440) call writestress case(450) call genafieldt case(455) call writeafpdt case(456) call writeefieldw case(460,461,462,463) call tddft case(471) call rhosplot case(478) call bornecdyn case(480,481) call dielectric_tdrt case(500) call testcheck case(550) call writew90 case(600) call gwsefm case(610) call gwspecf case(620) call gwbandstr case(640) call gwdmat case(680) call tdhfc case(700,701) call gndstulr case(710) call writedosu case(720) call bandstrulr case(731,732,733) call rhouplot case(741,742,743) call potuplot case(771,772,773) call maguplot case default write(*,*) write(*,'("Error(elk): task not defined : ",I8)') task write(*,*) stop end select ! reset the OpenMP thread variables call omp_reset 20 continue ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! check if a restart is requested call checkrst if (trestart) then if (mp_mpi) then write(*,*) write(*,'("Restarting Elk")') end if goto 10 end if end do if (mp_mpi) then call delfile('RUNNING') call writebox(6,"Elk code stopped") end if ! terminate MPI execution environment call mpi_finalize(ierror) end program !BOI ! !TITLE: {\huge{\sc The Elk Code Manual}}\\ \Large{\sc Version 10.4.5}\\ \vskip 20pt \includegraphics[height=1cm]{elk_silhouette.pdf} ! !AUTHORS: {\sc J. K. Dewhurst, S. Sharma} \\ {\sc L. Nordstr\"{o}m, F. Cricchio, O. Gr\aa n\"{a}s} \\ {\sc E. K. U. Gross} ! !AFFILIATION: ! !INTRODUCTION: Introduction ! Welcome to the Elk Code! Elk is an all-electron full-potential linearised ! augmented-plane-wave (FP-LAPW) code for determining the properties of ! crystalline solids. It was developed originally at the ! Karl-Franzens-Universit\"{a}t Graz as part of the EXCITING EU Research and ! Training Network project\footnote{EXCITING code developed under the Research ! and Training Network EXCITING funded by the EU, contract No. ! HPRN-CT-2002-00317}. The guiding philosophy during the implementation of the ! code was to keep it as simple as possible for both users and developers ! without compromising on its capabilities. All the routines are released ! under either the GNU General Public License (GPL) or the GNU Lesser General ! Public License (LGPL) in the hope that they may inspire other scientists to ! implement new developments in the field of density functional theory and ! beyond. ! ! \section{Acknowledgments} ! Lots of people contributed to the Elk code with ideas, checking and testing, ! writing code or documentation and general encouragement. They include ! Claudia Ambrosch-Draxl, Clas Persson, Fredrik Bultmark, Christian Brouder, ! Rickard Armiento, Andrew Chizmeshya, Per Anderson, Igor Nekrasov, Sushil ! Auluck, Frank Wagner, Fateh Kalarasse, J\"{u}rgen Spitaler, Stefano ! Pittalis, Nektarios Lathiotakis, Tobias Burnus, Stephan Sagmeister, ! Christian Meisenbichler, S\'{e}bastien Leb\`{e}gue, Yigang Zhang, Fritz ! K\"{o}rmann, Alexey Baranov, Anton Kozhevnikov, Shigeru Suehara, Frank ! Essenberger, Antonio Sanna, Tyrel McQueen, Tim Baldsiefen, Marty Blaber, ! Anton Filanovich, Torbj\"{o}rn Bj\"{o}rkman, Martin Stankovski, Jerzy ! Goraus, Markus Meinert, Daniel Rohr, Vladimir Nazarov, Kevin Krieger, Pink ! Floyd, Arkardy Davydov, Florian Eich, Aldo Romero Castro, Koichi Kitahara, ! James Glasbrenner, Konrad Bussmann, Igor Mazin, Matthieu Verstraete, David ! Ernsting, Stephen Dugdale, Peter Elliott, Marcin Dulak, Jos\'{e} A. Flores ! Livas, Stefaan Cottenier, Yasushi Shinohara, Michael Fechner, Yaroslav ! Kvashnin, Tristan M\"uller, Arsenii Gerasimov, Manh Duc Le, Jon Lafuente ! Bartolom\'{e}, Ren\'{e} Wirnata, Jagdish Kumar, Andrew Shyichuk, Nisha ! Singh, Pietro Bonfa, Ronald Cohen, Alyn James, Chung-Yu Wang, Leon Kerber, ! Yunfan Liang, Xavier Gonze, Mike Bruckhoff, Eddie Harris-Lee, Andreas ! Fischer, Wenhan Chen and Jyoti Krishna. Special mention of David Singh's ! very useful book on the LAPW method\footnote{D. J. Singh, {\it Planewaves, ! Pseudopotentials and the LAPW Method} (Kluwer Academic Publishers, Boston, ! 1994).} must also be made. Finally we would like to acknowledge the generous ! support of Karl-Franzens-Universit\"{a}t Graz, the EU Marie-Curie Research ! Training Networks initiative, the Max Born Institute and the Max Planck ! Society. ! ! \vspace{24pt} ! Kay Dewhurst, Sangeeta Sharma \\ ! Lars Nordstr\"{o}m, Francesco Cricchio, Oscar Gr\aa n\"{a}s \\ ! Hardy Gross ! ! \vspace{12pt} ! Halle, Berlin, Uppsala and Jerusalem ! \newpage ! ! \section{Units} ! Unless explicitly stated otherwise, Elk uses atomic units. In this system ! $\hbar=1$, the electron mass $m=1$, the Bohr radius $a_0=1$ and the electron ! charge $e=1$ (note that the electron charge is positive, so that the atomic ! numbers $Z$ are negative). Thus the atomic unit of length is ! 0.529177210903(80) \AA, and the atomic unit of energy is the Hartree which ! equals 27.211386245988(53) eV. The unit of the external magnetic fields is ! defined such that one unit of magnetic field in {\tt elk.in} equals ! 1715.255541 Tesla. ! ! \section{Compiling and running Elk} ! \subsection{Compiling the code} ! Unpack the code from the archive file. Edit the file {\tt make.inc} in the ! {\tt elk} directory and adjust the compiler options for your computer ! system. Use of machine-optimised BLAS/LAPACK and FFT libraries will result ! in significant increase in performance. Following this, run ! \begin{verbatim} ! make ! \end{verbatim} ! This will hopefully compile the entire code and all the libraries into one ! executable, {\tt elk}, located in the {\tt elk/src} directory. It will also ! compile two useful auxiliary programs, namely {\tt spacegroup} for producing ! crystal geometries from spacegroup data and {\tt eos} for fitting equations ! of state to energy-volume data. If you want to compile everything all over ! again, then run {\tt make clean} from the {\tt elk} directory, followed by ! {\tt make}. ! \subsubsection{Parallelism in Elk} ! Three forms of parallelism are implemented in Elk, and all can be used in ! combination with each other, with efficiency depending on the particular ! task, crystal structure and computer system. You may need to contact your ! system administrator for assistance with running Elk in parallel. ! \begin{enumerate} ! \item ! OpenMP works for symmetric multiprocessors, i.e. computers that have many ! cores with the same unified memory accessible to each. It is enabled by ! setting the appropriate command-line options (e.g. {\tt -qopenmp} for the ! Intel compiler) before compiling, and also at runtime by the environment ! variable ! \begin{verbatim} ! export OMP_NUM_THREADS=n ! \end{verbatim} ! where n is the number of cores available on a particular node. The same can ! be accomplished in {\tt elk.in} with ! \begin{verbatim} ! maxthd ! n ! \end{verbatim} ! In addition, some vendor-supplied BLAS/LAPACK libraries use OpenMP ! internally. The maximum number of threads used for LAPACK operations by ! Intel's MKL can be set with ! \begin{verbatim} ! maxthdmkl ! n ! \end{verbatim} ! \item ! The message passing interface (MPI) is particularly suitable for running ! Elk across multiple nodes of a cluster, with scaling to hundreds of ! processors possible. To enable MPI, comment out the lines indicated in ! {\tt elk/make.inc}. Then run {\tt make clean} followed by {\tt make}. If ! $y$ is the number of nodes and $x$ is the number of cores per node, then at ! runtime envoke ! \begin{verbatim} ! mpirun -np z ./elk ! \end{verbatim} ! where $z=x y$ is the total number of cores available on the machine. ! Highest efficiency is obtained by using hybrid parallelism with OpenMP on ! each node and MPI across nodes. This can be done by compiling the code ! using the MPI Fortran compiler in combination with the OpenMP command-line ! option. At runtime set {\tt export OMP\_NUM\_THREADS=x} and start the MPI ! run with {\em one process per node} as follows ! \begin{verbatim} ! mpirun -pernode -np y ./elk ! \end{verbatim} ! The number of MPI processes is reported in the file {\tt INFO.OUT} which ! serves as a check that MPI is running correctly. Note that version 2 of the ! MPI libraries is required to run Elk. ! \item ! Phonon calculations use a simple form of parallelism by just examining the ! run directory for dynamical matrix files. These files are of the form ! \begin{verbatim} ! DYN_Qqqqq_qqqq_qqqq_Sss_Aaa_Pp.OUT ! \end{verbatim} ! and contain a single row of a particular dynamical matrix. Elk simply finds ! which {\tt DYN} files do not exist, chooses one and runs it. This way many ! independent runs of Elk can be started in the same directory on a networked ! file system (NFS), and will run until all the dynamical matrices files are ! completed. Should a particular run crash, then delete the associated empty ! {\tt DYN} file and rerun Elk. ! \end{enumerate} ! ! \subsection{Memory requirements} ! Elk is a memory-bound code and runs best on processors with large caches and ! a large number of memory channels per core. Some tasks in Elk require a ! considerable amount of memory which can exceed the physical memory of the ! computer. In such cases, the number of threads at the first nesting level ! can be reduced with (for example) ! \begin{verbatim} ! maxthd1 ! -4 ! \end{verbatim} ! which restricts the number of threads at the first nesting level to ! maxthd/4. Deeper nesting levels, which generally require less memory, will ! still utilise the full compliment of available threads. ! \subsubsection{Stack space} ! The latest versions of Elk use stack space aggressively. This is because ! accessing variables is faster on the stack than on the heap. This can, ! however, result in the code crashing as threads run out of their stack ! space. To avoid this, increase the stack size for each OpenMP thread with ! (for example) ! \begin{verbatim} ! export OMP_STACKSIZE=512M ! \end{verbatim} ! before running the code. ! ! \subsection{Linking with the Libxc functional library} ! Libxc is a library of exchange-correlation functionals. Elk can use the ! complete set of LDA and GGA functionals available in Libxc as well as some ! meta-GGAs. In order to enable this, first download and compile Libxc. This ! should have produced the files {\tt libxc.a} and {\tt libxcf03.a} in the ! Libxc directory {\tt src/.libs}. Copy these to the {\tt elk/src} directory ! and then uncomment the lines indicated for Libxc in {\tt elk/make.inc}. Once ! this is done, run {\tt make clean} followed by {\tt make}. To select a ! particular functional of Libxc, use the block ! \begin{verbatim} ! xctype ! 100 nx nc ! \end{verbatim} ! where {\tt nx} and {\tt nc} are, respectively, the numbers of the exchange ! and correlation functionals in the Libxc library. See the file ! {\tt elk/src/libxcf03.f90} for a list of the functionals and their ! associated numbers. ! ! \subsection{Running the code} ! As a rule, all input files for the code are in lower case and end with the ! extension {\tt .in}. All output files are uppercase and have the extension ! {\tt .OUT}. For most cases, the user will only need to modify the file ! {\tt elk.in}. In this file input parameters are arranged in blocks. ! Each block consists of a block name on one line and the block variables on ! subsequent lines. Almost all blocks are optional: the code uses reasonable ! default values in cases where they are absent. Blocks can appear in any ! order, if a block is repeated then the second instance is used. Comment ! lines can be included in the input file and begin with the {\tt !} ! character. ! ! \subsubsection{Species files} ! The only other input files are those describing the atomic species which go ! into the crystal. These files are found in the {\tt species} directory and ! are named with the element symbol and the extension {\tt .in}, for example ! {\tt Sb.in}. They contain parameters like the atomic charge, mass, ! muffin-tin radius, occupied atomic states and the type of linearisation ! required. Here as an example is the copper species file {\tt Cu.in}: ! \begin{verbatim} ! 'Cu' : spsymb ! 'copper' : spname ! -29.0000 : spzn ! 115837.2716 : spmass ! 0.371391E-06 2.0000 34.8965 500 : rminsp, rmt, rmaxsp, nrmt ! 10 : nstsp ! 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore ! 2 0 1 2.00000 T ! 2 1 1 2.00000 T ! 2 1 2 4.00000 T ! 3 0 1 2.00000 T ! 3 1 1 2.00000 F ! 3 1 2 4.00000 F ! 3 2 2 4.00000 F ! 3 2 3 6.00000 F ! 4 0 1 1.00000 F ! 1 : apword ! 0.1500 0 F : apwe0, apwdm, apwve ! 1 : nlx ! 2 2 : lx, apword ! 0.1500 0 T : apwe0, apwdm, apwve ! 0.1500 1 T ! 4 : nlorb ! 0 2 : lorbl, lorbord ! 0.1500 0 F : lorbe0, lorbdm, lorbve ! 0.1500 1 F ! 1 2 ! 0.1500 0 F ! 0.1500 1 F ! 2 2 ! 0.1500 0 F ! 0.1500 1 F ! 1 3 ! 0.1500 0 F ! 0.1500 1 F ! -2.8652 0 T ! \end{verbatim} ! The input parameters are defined as follows: ! \vskip 6pt ! {\tt spsymb} \\ ! The symbol of the element. ! \vskip 6pt ! {\tt spname} \\ ! The name of the element. ! \vskip 6pt ! {\tt spzn} \\ ! Nuclear charge: should be negative since the electron charge is taken to be ! postive in the code; it can also be fractional for purposes of doping. ! \vskip 6pt ! {\tt spmass} \\ ! Nuclear mass in atomic units. ! \vskip 6pt ! {\tt rminsp}, {\tt rmt}, {\tt rmaxsp}, {\tt nrmt} \\ ! Respectively, the minimum radius on logarithmic radial mesh; muffin-tin ! radius; effective infinity for atomic radial mesh; and number of radial mesh ! points to muffin-tin radius. ! \vskip 6pt ! {\tt nstsp} \\ ! Number of atomic states. ! \vskip 6pt ! {\tt nsp}, {\tt lsp}, {\tt ksp}, {\tt occsp}, {\tt spcore} \\ ! Respectively, the principal quantum number of the radial Dirac equation; ! quantum number $l$; quantum number $k$ ($l$ or $l+1$); occupancy of atomic ! state (can be fractional); {\tt .T.} if state is in the core and therefore ! treated with the Dirac equation in the spherical part of the muffin-tin ! Kohn-Sham potential. ! \vskip 6pt ! {\tt apword} \\ ! Default APW function order, i.e. the number of radial functions and ! therefore the order of the radial derivative matching at the muffin-tin ! surface. ! \vskip 6pt ! {\tt apwe0}, {\tt apwdm}, {\tt apwve} \\ ! Respectively, the default APW linearisation energy; the order of the energy ! derivative of the APW radial function $\partial^m u(r)/\partial E^m$; and ! {\tt .T.} if the linearisation energy is allowed to vary. ! \vskip 6pt ! {\tt nlx} \\ ! The number of exceptions to the default APW configuration. These should be ! listed on subsequent lines for particular angular momenta. In this example, ! the fixed energy APW with angular momentum $d$ ({\tt lx} $=2$) is replaced ! with a LAPW, which has variable linearisation energy. ! \vskip 6pt ! {\tt nlorb} \\ ! Number of local-orbitals. ! \vskip 6pt ! {\tt lorbl}, {\tt lorbord} \\ ! Respectively, the angular momentum $l$ of the local-orbital; and the order ! of the radial derivative which goes to zero at the muffin-tin surface. ! \vskip 6pt ! {\tt lorbe0}, {\tt lorbdm}, {\tt lorbve} \\ ! Respectively, the default local-orbital linearisation energy; the order of ! the energy derivative of the local-orbital radial function; and {\tt .T.} if ! the linearisation energy is allowed to vary. ! ! \subsubsection{Examples} ! The best way to learn to use Elk is to run the examples included with the ! package. These can be found in the {\tt examples} directory and use many of ! the code's capabilities. The following section which describes all the input ! parameters will be of invaluable assistance. ! ! \section{Input blocks} ! This section lists all the input blocks available. It is arranged with the ! name of the block followed by a table which lists each parameter name, what ! the parameter does, its type and default value. A horizontal line in the ! table indicates a new line in {\tt elk.in}. Below the table is a brief ! overview of the block's function. ! ! \block{atoms}{ ! {\tt nspecies} & number of species & integer & 0 \\ ! \hline ! {\tt spfname(i)} & species filename for species $i$ & string & - \\ ! \hline ! {\tt natoms(i)} & number of atoms for species $i$ & integer & - \\ ! \hline ! {\tt atposl(j,i)} & atomic position in lattice coordinates for atom $j$ ! & real(3) & - \\ ! {\tt bfcmt(j,i)} & muffin-tin external magnetic field in Cartesian ! coordinates for atom $j$ & real(3) & -} ! Defines the atomic species as well as their positions in the unit cell and ! the external magnetic field applied throughout the muffin-tin. These fields ! are used to break spin symmetry and should be considered infinitesimal as ! they do not contribute directly to the total energy. Collinear calculations ! are more efficient if the field is applied in the $z$-direction. One could, ! for example, set up an antiferromagnetic crystal by pointing the field on ! one atom in the positive $z$-direction and in the opposite direction on ! another atom. If {\tt molecule} is {\tt .true.} then the atomic positions ! are assumed to be in Cartesian coordinates. See also {\tt sppath}, ! {\tt bfieldc} and {\tt molecule}. ! ! \block{autokpt}{ ! {\tt autokpt} & {\tt .true.} if the $k$-point set is to be determined ! automatically & logical & {\tt .false.}} ! See {\tt radkpt} for details. ! ! \block{autolinengy}{ ! {\tt autolinengy} & {\tt .true.} if the fixed linearisation energies are ! to be determined automatically & logical & {\tt .false.}} ! See {\tt dlefe} for details. ! ! \block{autoswidth}{ ! {\tt autoswidth} & {\tt .true.} if the smearing parameter {\tt swidth} ! should be determined automatically & logical & {\tt .false.}} ! Calculates the smearing width from the $k$-point density, $V_{\rm BZ}/n_k$; ! the valence band width, $W$; and an effective mass parameter, $m^{*}$; ! according to ! $$ \sigma=\frac{\sqrt{2W}}{m^{*}}\left(\frac{3}{4\pi} ! \frac{V_{\rm BZ}}{n_k}\right)^{1/3}. $$ ! The variable {\tt mstar} then replaces {\tt swidth} as the control parameter ! of the smearing width. A large value of $m^{*}$ gives a narrower smearing ! function. Since {\tt swidth} is adjusted according to the fineness of the ! ${\bf k}$-mesh, the smearing parameter can then be eliminated. It is not ! recommended that {\tt autoswidth} be used in conjunction with the ! Fermi-Dirac smearing function, since the electronic temperature will then be ! a function of the $k$-point mesh. See T. Bj\"orkman and O. Gr\aa n\"as, ! {\it Int. J. Quant. Chem.} DOI: 10.1002/qua.22476 (2010) for details. See ! also {\tt stype} and {\tt swidth}. ! ! \block{avec}{ ! {\tt avec(1)} & first lattice vector & real(3) & $(1.0,0.0,0.0)$ \\ ! \hline ! {\tt avec(2)} & second lattice vector & real(3) & $(0.0,1.0,0.0)$ \\ ! \hline ! {\tt avec(3)} & third lattice vector & real(3) & $(0.0,0.0,1.0)$} ! Lattice vectors of the crystal in atomic units (Bohr). ! ! \block{avecref}{ ! {\tt avecref(1)} & first reference lattice vector, etc. & real(3) & ! $(0.0,0.0,0.0)$} ! Reference lattice vectors for calculating the ${\bf G}$-vector grid and ! derived quantities. If any of these elements are non-zero then the code ! computes the corresponding reciprocal lattice vectors and set of ! ${\bf G}$-vectors. These are then transformed to be identical to those ! calculated with {\tt avec}. The purpose of this is to enable accurate ! energy-volume curves, where the number of grid points should remain fixed ! for all volumes. ! ! \block{beta0}{ ! {\tt beta0} & adaptive mixing parameter & real & $0.05$} ! This determines how much of the potential from the previous self-consistent ! loop is mixed with the potential from the current loop. It should be made ! smaller if the calculation is unstable. See {\tt betamax} and also the ! routine {\tt mixadapt}. ! ! \block{betamax}{ ! {\tt betamax} & maximum adaptive mixing parameter & real & $0.5$} ! Maximum allowed mixing parameter used in routine {\tt mixadapt}. ! ! \block{bfieldc}{ ! {\tt bfieldc} & global external magnetic field in Cartesian coordinates & ! real(3) & $(0.0,0.0,0.0)$} ! This is a constant magnetic field applied throughout the entire unit cell ! and enters the second-variational Hamiltonian as ! $$ \frac{g_e}{4c}\,\vec{\sigma}\cdot{\bf B}_{\rm ext}, $$ ! where $g_e$ is the electron $g$-factor. This field is normally used to break ! spin symmetry for spin-polarised calculations and considered to be ! infinitesimal with no direct contribution to the total energy. In cases ! where the magnetic field is finite (for example when computing magnetic ! response) the external ${\bf B}$-field energy reported in {\tt INFO.OUT} ! should be added to the total by hand. This field is applied throughout the ! entire unit cell. To apply magnetic fields in particular muffin-tins use the ! {\tt bfcmt} vectors in the {\tt atoms} block. Collinear calculations are ! more efficient if the field is applied in the $z$-direction. ! ! \block{bfielduc}{ ! {\tt bfielduc} & global external magnetic field in Cartesian coordinates & ! real(3) & $(0.0,0.0,0.0)$} ! As with {\tt bfieldc} but applied only in the ultracell during an ultra ! long-range calculation. ! ! \block{broydpm}{ ! {\tt broydpm} & Broyden mixing parameters $\alpha$ and $w_0$ & real & ! $(0.4,0.15)$} ! See {\tt mixtype} and {\tt mixsdb}. ! ! \block{chgexs}{ ! {\tt chgexs} & excess electronic charge & real & $0.0$} ! This controls the amount of charge in the unit cell beyond that required to ! maintain neutrality. It can be set positive or negative depending on whether ! electron or hole doping is required. ! ! \block{cmagz}{ ! {\tt cmagz} & .true. if $z$-axis collinear magnetism is to be enforced & ! logical & {\tt .false.}} ! This variable can be set to .true. in cases where the magnetism is ! predominantly collinear in the $z$-direction, for example a ferromagnet with ! spin-orbit coupling. This will make the calculation considerably faster at ! the slight expense of precision. ! ! \block{deltaem}{ ! {\tt deltaem} & the size of the ${\bf k}$-vector displacement used when ! calculating numerical derivatives for the effective mass tensor & real & ! $0.025$} ! See {\tt ndspem} and {\tt vklem}. ! ! \block{deltaph}{ ! {\tt deltaph} & size of the atomic displacement used for calculating ! dynamical matrices & real & $0.01$} ! Phonon calculations are performed by constructing a supercell corresponding ! to a particular ${\bf q}$-vector and making a small periodic displacement of ! the atoms. The magnitude of this displacement is given by {\tt deltaph}. ! This should not be made too large, as anharmonic terms could then become ! significant, neither should it be too small as this can introduce numerical ! error. ! ! \block{deltast}{ ! {\tt deltast} & size of the change in lattice vectors used for calculating ! the stress tensor & real & $0.005$} ! The stress tensor is computed by changing the lattice vector matrix $A$ by ! $$ A\rightarrow (1+\delta t\,e_k)A, $$ ! where $\delta t$ is an infinitesimal equal in practice to {\tt deltast} and ! $e_k$ is the $k^{\rm th}$ strain tensor. Numerical finite differences are ! used to compute the stress tensor as the derivative of the total energy ! $dE_k/dt$. ! ! \block{dft+u}{ ! {\tt dftu} & type of DFT+$U$ calculation & integer & 0 \\ ! {\tt inpdftu} & type of input for DFT+U calculation & integer & 1 \\ ! \hline ! {\tt is} & species number & integer & - \\ ! {\tt l} & angular momentum value & integer & -1 \\ ! {\tt u} & the desired $U$ value & real & $0.0$ \\ ! {\tt j} & the desired $J$ value & real & $0.0$} ! This block contains the parameters required for an DFT+$U$ calculation, with ! the list of parameters for each species terminated with a blank line. The ! type of double counting required is set with the parameter {\tt dftu}. ! Currently implemented are: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! 0 & No DFT+$U$ calculation \\ ! 1 & Fully localised limit (FLL) \\ ! 2 & Around mean field (AFM) \\ ! 3 & An interpolation between FLL and AFM \\ ! \end{tabularx} ! \vskip 6pt ! The type of input parameters is set with the parameter {\tt inpdftu}. ! The current possibilities are: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! 1 & U and J \\ ! 2 & Slater parameters \\ ! 3 & Racah parameters \\ ! 4 & Yukawa screening length \\ ! 5 & U and determination of corresponding Yukawa screening length ! \end{tabularx} ! \vskip 6pt ! See (amongst others) {\it Phys. Rev. B} {\bf 67}, 153106 (2003), ! {\it Phys. Rev. B} {\bf 52}, R5467 (1995), {\it Phys. Rev. B} {\bf 60}, ! 10763 (1999), and {\it Phys. Rev. B} {\bf 80}, 035121 (2009). ! ! \block{dlefe}{ ! {\tt dlefe} & difference between the fixed linearisation energy and the ! Fermi energy & real & $-0.1$} ! When {\tt autolinengy} is {\tt .true.} then the fixed linearisation energies ! are set to the Fermi energy plus {\tt dlefe}. ! ! \block{dncgga}{ ! {\tt dncgga} & small constant used to stabilise non-collinear GGA & ! real & $1\times 10^{-8}$} ! This small constant, $d$, is required in order to remove the infinite ! gradients obtained when using `Kubler's trick' in conjunction with GGA and ! non-collinear magnetism. It is applied by calculating the up and down ! densities as ! $$ \rho^{\uparrow}({\bf r})=\rho({\bf r})+\widetilde{m}({\bf r}) ! \qquad \rho^{\downarrow}({\bf r})=\rho({\bf r})-\widetilde{m}({\bf r}), $$ ! where $\widetilde{m}({\bf r})=\sqrt{{\bf m}^2({\bf r})+d}$, ! and should be taken as the smallest value for which the exchange-correlation ! magnetic field ${\bf B}_{\rm xc}$ is smooth. ! ! \block{dosmsum}{ ! {\tt dosmsum} & {\tt .true.} if the partial DOS is to be summed over $m$ & ! logical & {\tt .false.}} ! By default, the partial density of states is resolved over $(l,m)$ quantum ! numbers. If {\tt dosmsum} is set to {\tt .true.} then the partial DOS is ! summed over $m$, and thus depends only on $l$. ! ! \block{dosssum}{ ! {\tt dosssum} & {\tt .true.} if the partial DOS is to be summed over spin & ! logical & {\tt .false.}} ! By default, the partial density of states for spin-polarised systems is spin ! resolved. ! ! \block{dtimes}{ ! {\tt dtimes} & time step used in time evolution run & real & $0.1$} ! See also {\tt tstime}. ! ! \block{epsband}{ ! {\tt epsband} & convergence tolerance for determining band energies & real & ! $1\times 10^{-12}$} ! APW and local-orbital linearisation energies are determined from the band ! energies. This is done by first searching upwards in energy until the radial ! wavefunction at the muffin-tin radius is zero. This is the energy at the top ! of the band, denoted $E_{\rm t}$. A downward search is now performed from ! $E_{\rm t}$ until the slope of the radial wavefunction at the muffin-tin ! radius is zero. This energy, $E_{\rm b}$, is at the bottom of the band. The ! band energy is taken as $(E_{\rm t}+E_{\rm b})/2$. If either $E_{\rm t}$ or ! $E_{\rm b}$ is not found, then the band energy is set to the default value. ! ! \block{epschg}{ ! {\tt epschg} & maximum allowed error in the calculated total charge beyond ! which a warning message will be issued & real & $1\times 10^{-3}$} ! ! \block{epsengy}{ ! {\tt epsengy} & convergence criterion for the total energy & real & ! $1\times 10^{-4}$} ! See {\tt epspot}. ! ! \block{epsforce}{ ! {\tt epsforce} & convergence tolerance for the forces during a geometry ! optimisation run & real & $5\times 10^{-3}$} ! If the mean absolute value of the atomic forces is less than {\tt epsforce} ! then the geometry optimisation run is ended. See also {\tt tasks} and ! {\tt latvopt}. ! ! \block{epslat}{ ! {\tt epslat } & vectors with lengths less than this are considered zero & ! real & $10^{-6}$} ! Sets the tolerance for determining if a vector or its components are zero. ! This is to account for any numerical error in real or reciprocal space ! vectors. ! ! \block{epsocc}{ ! {\tt epsocc} & smallest occupancy for which a state will contribute to the ! density & real & $1\times 10^{-8}$} ! ! \block{epspot}{ ! {\tt epspot} & convergence criterion for the Kohn-Sham potential and field & ! real & $1\times 10^{-6}$} ! If the RMS change in the Kohn-Sham potential and magnetic field is smaller ! than {\tt epspot} and the absolute change in the total energy is less than ! {\tt epsengy}, then the self-consistent loop is considered converged ! and exited. For geometry optimisation runs this results in the forces being ! calculated, the atomic positions updated and the loop restarted. See also ! {\tt epsengy} and {\tt maxscl}. ! ! \block{epsstress}{ ! {\tt epsstress} & convergence tolerance for the stress tensor during a ! geometry optimisation run with lattice vector relaxation & real & ! $2\times 10^{-3}$} ! See also {\tt epsforce} and {\tt latvopt}. ! ! \block{emaxelnes}{ ! {\tt emaxelnes} & maximum allowed initial-state eigenvalue for ELNES ! calculations & real & $-1.2$} ! ! \block{emaxrf}{ ! {\tt emaxrf} & energy cut-off used when calculating Kohn-Sham response ! functions & real & $10^6$} ! A typical Kohn-Sham response function is of the form ! \begin{align*} ! \chi_s({\bf r},{\bf r}',\omega) ! \equiv\frac{\delta\rho({\bf r},\omega)}{\delta v_s({\bf r}',\omega)} ! =\frac{1}{N_k}\sum_{i{\bf k},j{\bf k}'}(f_{i{\bf k}}-f_{j{\bf k}'}) ! \frac{\langle i{\bf k}|\hat{\rho}({\bf r})|j{\bf k}'\rangle ! \langle j{\bf k}'|\hat{\rho}({\bf r}')|i{\bf k}\rangle} ! {w+(\varepsilon_{i{\bf k}}-\varepsilon_{j{\bf k}'})+i\eta}, ! \end{align*} ! where $\hat{\rho}$ is the density operator; $N_k$ is the number of ! $k$-points; $\varepsilon_{i{\bf k}}$ and $f_{i{\bf k}}$ are the eigenvalues ! and occupation numbers, respectively. The variable {\tt emaxrf} is an energy ! window which limits the summation over states in the formula above so that ! $|\varepsilon_{i{\bf k}}-\varepsilon_{\rm Fermi}|<{\tt emaxrf}$. Reducing ! this can result in a faster calculation at the expense of accuracy. ! ! \block{fracinr}{ ! {\tt fracinr} & fraction of the muffin-tin radius up to which {\tt lmaxi} ! is used as the angular momentum cut-off & real & $0.01$} ! If {\tt fracinr} is negative then the fraction is determined from ! $f=\sqrt{({\tt lmaxi}+1)^2/({\tt lmaxo}+1)^2}$ in order to ! maintain a minimum density of points throughout the muffin-tin. See ! {\tt lmaxi} and {\tt lmaxo}. ! ! \block{fsmtype}{ ! {\tt fsmtype} & 0 for no fixed spin moment (FSM), 1 for total FSM, 2 for ! local muffin-tin FSM, and 3 for both total and local FSM & integer & 0} ! Set to 1, 2 or 3 for fixed spin moment calculations. To fix only the ! direction and not the magnitude set to $-1$, $-2$ or $-3$. See also ! {\tt momfix}, {\tt mommtfix}, {\tt taufsm} and {\tt spinpol}. ! ! \block{ftmtype}{ ! {\tt ftmtype} & 1 to enable a fixed tensor moment (FTM) calculation, ! 0 otherwise & integer & 0} ! If {\tt ftmtype} is $-1$ then the symmetry corresponding to the tensor ! moment is broken but no FTM calculation is performed. See also {\tt tm3fix}. ! ! \block{fxclrc}{ ! {\tt fxclrc} & parameters for the dynamical long-range contribution (LRC) to ! the TDDFT exchange-correlation kernel & real(2) & $(0.0,0.0)$} ! These are the parameters $\alpha$ and $\beta$ for the kernel proposed in ! {\it Phys. Rev. B} {\bf 72}, 125203 (2005), namely ! $$ f_{xc}({\bf G},{\bf G}',{\bf q},\omega)=-\frac{\alpha+\beta\omega^2}{q^2} ! \delta_{{\bf G},{\bf G}'}\delta_{{\bf G},{\bf 0}}. $$ ! ! \block{fxctype}{ ! {\tt fxctype} & integer defining the type of exchange-correlation kernel ! $f_{\rm xc}$ & integer & $-1$} ! The acceptable values are: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! $-1$ & $f_{\rm xc}$ defined by {\tt xctype} \\ ! 0,1 & RPA ($f_{\rm xc}=0$) \\ ! 200 & Long-range contribution (LRC) kernel, S. Botti {\it et al.}, ! {\it Phys. Rev. B} {\bf 72}, 125203 (2005); see {\tt fxclrc} \\ ! 210 & `Bootstrap' kernel, S. Sharma, J. K. Dewhurst, A. Sanna and ! E. K. U. Gross, {\it Phys. Rev. Lett.} {\bf 107}, 186401 (2011) \\ ! 211 & Single iteration bootstrap ! \end{tabularx} ! ! \block{gmaxrf}{ ! {\tt gmaxrf} & maximum length of $|{\bf G}|$ for computing response ! functions & real & $3.0$} ! ! \block{gmaxvr}{ ! {\tt gmaxvr} & maximum length of $|{\bf G}|$ for expanding the interstitial ! density and potential & real & $12.0$} ! This variable has a lower bound which is enforced by the code as follows: ! $$ {\rm gmaxvr}\rightarrow\max\,({\rm gmaxvr},2\times{\rm gkmax} ! +{\rm epslat}) $$ ! See {\tt rgkmax}. ! ! \block{hdbse}{ ! {\tt hdbse} & {\tt .true.} if the direct term is to be included in the BSE ! Hamiltonian & logical & {\tt .true.}} ! ! \block{highq}{ ! {\tt highq} & {\tt .true.} if a high-quality parameter set should be used & ! logical & {\tt .false.}} ! Setting this to {\tt .true.} results in some default parameters being ! changed to ensure good convergence in most situations. These changes can be ! overruled by subsequent blocks in the input file. See also {\tt vhighq}. ! ! \block{hmaxvr}{ ! {\tt hmaxvr} & maximum length of ${\bf H}$-vectors & real & $6.0$} ! The ${\bf H}$-vectors are used for calculating X-ray and magnetic structure ! factors. They are also used in linear response phonon calculations for ! expanding the density and potential in plane waves. See also {\tt gmaxvr}, ! {\tt vhmat}, {\tt reduceh}, {\tt wsfac} and {\tt hkmax}. ! ! \block{hxbse}{ ! {\tt hxbse} & {\tt .true.} if the exchange term is to be included in the BSE ! Hamiltonian & {\tt .true.}} ! ! \block{hybrid}{ ! {\tt hybrid} & {\tt .true} if a hybrid functional is to be used when running ! a Hartree-Fock calculation & logical & {\tt .false}} ! See also {\tt hybridc} and {\tt xctype}. ! ! \block{hybridc}{ ! {\tt hybridc} & hybrid functional mixing coefficient & real & $1.0$} ! ! \block{intraband}{ ! {\tt intraband} & {\tt .true.} if the intraband (Drude-like) contribution is ! to be added to the dieletric tensor & logical & {\tt .false.}} ! ! \block{isgkmax}{ ! {\tt isgkmax} & species for which the muffin-tin radius will be used for ! calculating {\tt gkmax} & integer & $-1$} ! The APW cut-off is determined from ${\tt gkmax}={\tt rgkmax}/R$. The ! variable {\tt isgkmax} determines which muffin-tin radius is to be used for ! $R$. These are the options: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! -4 & Use the largest radius \\ ! -3 & Use the smallest radius \\ ! -2 & Use the fixed value $R=2.0$ \\ ! -1 & Use the average of the muffin-tin radii \\ ! $n\ge 1$ & Use the radius of species $n$ ! \end{tabularx} ! ! \block{kstlist}{ ! {\tt kstlist(i)} & $i$th $k$-point and state pair & integer(2) & $(1,1)$} ! This is a user-defined list of $k$-point and state index pairs which are ! those used for plotting wavefunctions and writing ${\bf L}$, ${\bf S}$ and ! ${\bf J}$ expectation values. Only the first pair is used by the ! aforementioned tasks. The list should be terminated by a blank line. ! ! \block{latvopt}{ ! {\tt latvopt} & type of lattice vector optimisation to be performed during ! structural relaxation & integer & 0} ! Optimisation of the lattice vectors will be performed with ${\tt task}=2,3$ ! when ${\tt latvopt}\ne 0$. When ${\tt latvopt}=1$ the lattice vector ! optimisation will be constrained only by symmetry. Optimisation over all ! symmetry-preserving strains except isotropic scaling is performed when ! ${\tt latvopt}=2$. If ${\tt latvopt}<0$ then the optimisation will be over ! strain number $|{\tt latvopt}|$. The list of symmetric strain tensors can be ! produced with ${\tt task}=430$. By default (${\tt latvopt}=0$) no lattice ! vector optimisation is performed during structural relaxation. See also ! {\tt tau0latv} and {\tt atpopt}. ! ! \block{lmaxapw}{ ! {\tt lmaxapw} & angular momentum cut-off for the APW functions & integer & ! $8$} ! ! \block{lmaxdos}{ ! {\tt lmaxdos} & angular momentum cut-off for the partial DOS plot & ! integer & $3$} ! ! \block{lmaxi}{ ! {\tt lmaxi} & angular momentum cut-off for the muffin-tin density and ! potential on the inner part of the muffin-tin & integer & 2} ! Close to the nucleus, the density and potential is almost spherical and ! therefore the spherical harmonic expansion can be truncated a low angular ! momentum. See also {\tt fracinr}. ! ! \block{lmaxo}{ ! {\tt lmaxo} & angular momentum cut-off for the muffin-tin density and ! potential & integer & 6} ! ! \block{lmirep}{ ! {\tt lmirep} & {\tt .true.} if the $Y_{lm}$ basis is to be transformed ! into the basis of irreducible representations of the site symmetries for ! DOS plotting & logical & {\tt .true.}} ! When lmirep is set to .true., the spherical harmonic basis is transformed ! into one in which the site symmetries are block diagonal. Band characters ! determined from the density matrix expressed in this basis correspond to ! irreducible representations, and allow the partial DOS to be resolved into ! physically relevant contributions, for example $e_g$ and $t_{2g}$. ! ! \block{lorbcnd}{ ! {\tt lorbcnd} & {\tt .true.} if conduction state local-orbitals are to be ! automatically added to the basis & logical & {\tt .false.}} ! Adding these higher energy local-orbitals can improve calculations which ! rely on accurate unoccupied states, such as the response function. See also ! {\tt lorbordc}. ! ! \block{lorbordc}{ ! {\tt lorbordc} & the order of the conduction state local-orbitals & ! integer & 2} ! See {\tt lorbcnd}. ! ! \block{lradstp}{ ! {\tt lradstp} & radial step length for determining coarse radial mesh & ! integer & 4} ! Some muffin-tin functions (such as the density) are calculated on a coarse ! radial mesh and then interpolated onto a fine mesh. This is done for the ! sake of efficiency. {\tt lradstp} defines the step size in going from the ! fine to the coarse radial mesh. If it is too large, loss of precision may ! occur. ! ! \block{maxitoep}{ ! {\tt maxitoep} & maximum number of iterations when solving the exact ! exchange integral equations & integer & 300} ! See {\tt tau0oep}. ! ! \block{maxscl}{ ! {\tt maxscl } & maximum number of self-consistent loops allowed & integer & ! 200} ! This determines after how many loops the self-consistent cycle will ! terminate if the convergence criterion is not met. If {\tt maxscl} is $1$ ! then the density and potential file, {\tt STATE.OUT}, will {\bf not} be ! written to disk at the end of the loop. See {\tt epspot}. ! ! \block{mixsave}{ ! {\tt mixsave} & {\tt .true.} if the mixer work array is to be saved during a ! ground-state run & logical & {\tt .false.}} ! If {\tt mixsave} is {\tt .true.}, then the mixer work array is saved to ! {\tt MIXWORK.OUT} every {\tt nwrite} iterations and at the end of the ! self-consistent loop. This array is subsequently read in at the beginning of ! a restarted calculation in order to improve convergence. ! ! \block{mixtype}{ ! {\tt mixtype } & type of mixing required for the potential & integer & 3} ! Currently implemented are: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! 0 & Linear mixing \\ ! 1 & Adaptive linear mixing \\ ! 3 & Broyden mixing, {\it J. Phys. A: Math. Gen.} {\bf 17}, L317 (1984) ! \end{tabularx} ! ! \block{mixsdb}{ ! {\tt mixsdb} & subspace dimension for Broyden mixing & integer & 5} ! This is the number of mixing vectors which define the subspace in which the ! Hessian matrix is calculated. See {\tt mixtype} and {\tt broydpm}. ! ! \block{molecule}{ ! {\tt molecule} & {\tt .true.} if the system is an isolated molecule & ! logical & {\tt .false.}} ! If {\tt molecule} is {\tt .true.}, then the atomic positions given in the ! {\tt atoms} block are assumed to be in Cartesian coordinates. ! ! \block{momfix}{ ! {\tt momfix} & the desired total moment for a FSM calculation & ! real(3) & $(0.0,0.0,0.0)$} ! Note that all three components must be specified (even for collinear ! calculations). See {\tt fsmtype}, {\tt taufsm} and {\tt spinpol}. ! ! \block{mommtfix}{ ! {\tt is} & species number & integer & 0 \\ ! {\tt ia} & atom number & integer & 0 \\ ! {\tt mommtfix} & the desired muffin-tin moment for a FSM calculation & ! real(3) & $(0.0,0.0,0.0)$} ! The local muffin-tin moments are specified for a subset of atoms, with the ! list terminated with a blank line. Note that all three components must be ! specified (even for collinear calculations). See {\tt fsmtype}, {\tt taufsm} ! and {\tt spinpol}. ! ! \block{mrmtav}{ ! {\tt mrmtav} & order of averaging applied to the muffin-tin radii & ! integer & 0} ! Crystal structures with muffin-tin radii which are widely varying in size ! can cause calculations to become unstable. Applying a simple averaging ! procedure to the radii reduces this variation and can improve stability. ! The larger {\tt mrmtav}, the more equal the muffin-tin radii will become. ! See the routine {\tt rmtavrg}. ! ! \block{mstar}{ ! {\tt mstar} & value of the effective mass parameter used for adaptive ! determination of {\tt swidth} & real & $10.0$} ! See {\tt autoswidth}. ! ! \block{mustar}{ ! {\tt mustar} & Coulomb pseudopotential, $\mu^*$, used in the ! McMillan-Allen-Dynes equation & real & $0.15$} ! This is used when calculating the superconducting critical temperature with ! the formula {\it Phys. Rev. B 12, 905 (1975)} ! $$ T_c=\frac{\omega_{\rm log}}{1.2 k_B}\exp\left[\frac{-1.04(1+\lambda)} ! {\lambda-\mu^*(1+0.62\lambda)}\right], $$ ! where $\omega_{\rm log}$ is the logarithmic average frequency and $\lambda$ ! is the electron-phonon coupling constant. ! ! \block{ncbse}{ ! {\tt ncbse} & number of conduction states to be used for BSE calculations & ! integer & 3} ! See also {\tt nvbse}. ! ! \block{ndspem}{ ! {\tt ndspem} & the number of {\bf k}-vector displacements in each direction ! around {\tt vklem} when computing the numerical derivatives for the ! effective mass tensor & integer & 1} ! See {\tt deltaem} and {\tt vklem}. ! ! \block{nempty}{ ! {\tt nempty} & the number of empty states per atom and spin & real & $4.0$ } ! Defines the number of eigenstates beyond that required for charge ! neutrality. When running metals it is not known {\it a priori} how many ! states will be below the Fermi energy for each $k$-point. Setting ! {\tt nempty} greater than zero allows the additional states to act as a ! buffer in such cases. Furthermore, magnetic calculations use the ! first-variational eigenstates as a basis for setting up the ! second-variational Hamiltonian, and thus {\tt nempty} will determine the ! size of this basis set. Convergence with respect to this quantity should be ! checked. ! ! \block{ngridk}{ ! {\tt ngridk } & the $k$-point mesh sizes & integer(3) & $(1,1,1)$} ! The ${\bf k}$-vectors are generated using ! $$ {\bf k}=(\frac{i_1+v_1}{n_1},\frac{i_2+v_2}{n_2},\frac{i_3+v_3}{n_3}), $$ ! where $i_j$ runs from 0 to $n_j-1$ and $0\le v_j<1$ for $j=1,2,3$. The ! vector ${\bf v}$ is given by the variable {\tt vkloff}. See also ! {\tt reducek}. ! ! \block{ngridq}{ ! {\tt ngridq } & the phonon $q$-point mesh sizes & integer(3) & $(1,1,1)$} ! Same as {\tt ngridk}, except that this mesh is for the phonon $q$-points ! and other tasks. See also {\tt reduceq}. ! ! \block{nosource}{ ! {\tt nosource} & when set to {\tt .true.}, source fields are projected out ! of the exchange-correlation magnetic field & logical & {\tt .false.}} ! Experimental feature. ! ! \block{notes}{ ! {\tt notes(i)} & the $i$th line of the notes & string & -} ! This block allows users to add their own notes to the file {\tt INFO.OUT}. ! The block should be terminated with a blank line, and no line should exceed ! 80 characters. ! ! \block{npmae}{ ! {\tt npmae } & number or distribution of directions for MAE calculations & ! integer & $-1$} ! Automatic determination of the magnetic anisotropy energy (MAE) requires ! that the total energy is determined for a set of directions of the total ! magnetic moment. This variable controls the number or distribution of these ! directions. The convention is: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! $-4,-3,-2,-1$ & Cardinal directions given by the primitive translation ! vectors $n_1{\bf A}_1+n_2{\bf A}_2+n_3{\bf A}_3$, where ! $1\le n_i\le|{\tt npmae}|$ \\ ! 2 & Cartesian $x$ and $z$ directions \\ ! 3 & Cartesian $x$, $y$ and $z$ directions \\ ! $4,5,\ldots$ & Even distribution of {\tt npmae} directions ! \end{tabularx} ! ! \block{ntemp}{ ! {\tt ntemp} & number of temperature steps & integer & 40} ! This is the number of temperature steps to be used in the Eliashberg gap ! and thermodynamic properties calculations. ! ! \block{num\_wann}{ ! {\tt num\_wann} & number of Wannier90 wavefunctions & integer & 0} ! If ${\tt num\_wann}>0$ then this is the number of Wannier wavefunctions ! to be found by the Wannier90 package. If ${\tt num\_wann}\le 0$ then the ! number of wavefunctions is given by ${\tt num\_bands}+{\tt num\_wann}$. ! ! \block{nvbse}{ ! {\tt nvbse} & number of valence states to be used for BSE calculations & ! integer & 2} ! See also {\tt ncbse}. ! ! \block{nwrite}{ ! {\tt nwrite} & number of self-consistent loops after which {\tt STATE.OUT} ! is to be written & integer & 0} ! Normally, the density and potentials are written to the file {\tt STATE.OUT} ! only after completion of the self-consistent loop. By setting {\tt nwrite} ! to a positive integer the file will instead be written every {\tt nwrite} ! loops. ! ! \block{nxoapwlo}{ ! {\tt nxoapwlo} & extra order of radial functions to be added to the existing ! APW and local-orbital set & integer & 0} ! Setting this variable will result in the APWs and local-orbitals for all ! species becoming higher order with corresponding increase in derivative ! matching at the muffin-tin surface. For example, setting {\tt nxoapwlo}=1 ! turns all APWs into LAPWs. ! ! \block{optcomp}{ ! {\tt optcomp} & the components of the first- or second-order optical tensor ! to be calculated & integer(3) & $(1,1,1)$} ! This selects which components of the optical tensor you would like to plot. ! Only the first two are used for the first-order tensor. Several components ! can be listed one after the other with a blank line terminating the list. ! ! \block{phwrite}{ ! {\tt nphwrt} & number of $q$-points for which phonon modes are to be found & ! integer & 1 \\ ! \hline ! {\tt vqlwrt(i)} & the $i$th $q$-point in lattice coordinates & real(3) & ! $(0.0,0.0,0.0)$} ! This is used in conjunction with {\tt task}=230. The code will write the ! phonon frequencies and eigenvectors to the file {\tt PHONON.OUT} for all the ! $q$-points in the list. The $q$-points can be anywhere in the Brillouin zone ! and do not have to lie on the mesh defined by {\tt ngridq}. Obviously, all ! the dynamical matrices have to be computed first using {\tt task}=200. ! ! \block{plot1d}{ ! {\tt nvp1d} & number of vertices & integer & 2 \\ ! {\tt npp1d} & number of plotting points & integer & 200 \\ ! \hline ! {\tt vvlp1d(i)} & lattice coordinates for vertex $i$ & real(3) & ! $(0.0,0.0,0.0)\rightarrow(1.0,1.0,1.0)$} ! Defines the path in either real or reciprocal space along which the 1D plot ! is to be produced. The user should provide {\tt nvp1d} vertices in lattice ! coordinates. ! ! \block{plot2d}{ ! {\tt vclp2d(0)} & zeroth corner (origin) & real(3) & $(0.0,0.0,0.0)$ \\ ! \hline ! {\tt vclp2d(1)} & first corner & real(3) & $(1.0,0.0,0.0)$ \\ ! \hline ! {\tt vclp2d(2)} & second corner & real(3) & $(0.0,1.0,0.0)$ \\ ! \hline ! {\tt np2d} & number of plotting points in both directions & integer(2) & ! $(40,40)$} ! Defines the corners of a parallelogram and the grid size used for producing ! 2D plots. ! ! \block{plot3d}{ ! {\tt vclp3d(0)} & zeroth corner (origin) & real(3) & $(0.0,0.0,0.0)$ \\ ! \hline ! {\tt vclp3d(1)} & first corner & real(3) & $(1.0,0.0,0.0)$ \\ ! \hline ! {\tt vclp3d(2)} & second corner & real(3) & $(0.0,1.0,0.0)$ \\ ! \hline ! {\tt vclp3d(3)} & third corner & real(3) & $(0.0,0.0,1.0)$ \\ ! \hline ! {\tt np3d} & number of plotting points each direction & integer(3) & ! $(20,20,20)$} ! Defines the corners of a box and the grid size used for producing 3D plots. ! ! \block{primcell}{ ! {\tt primcell} & {\tt .true.} if the primitive unit cell should be found ! & logical & {\tt .false.}} ! Allows the primitive unit cell to be determined automatically from the ! conventional cell. This is done by searching for lattice vectors among all ! those which connect atomic sites, and using the three shortest which produce ! a unit cell with non-zero volume. ! ! \block{pulse}{ ! {\tt n} & number of pulses & integer & - \\ ! \hline ! {\tt a0(i)} & polarisation vector (including amplitude) & real(3) & - \\ ! {\tt w(i)} & frequency & real & - \\ ! {\tt phi(i)} & phase in degrees & real & - \\ ! {\tt rc(i)} & chirp rate & real & - \\ ! {\tt t0(i)} & peak time & real & - \\ ! {\tt d(i)} & full-width at half-maximum & real & -} ! Parameters used to generate a time-dependent vector potential ${\bf A}(t)$ ! representing a laser pulse. The total vector potential is the sum of ! individual pulses and is given by the formula ! $$ {\bf A}(t)=\sum_{i=1}^n {\bf A}_0^i\exp ! \left[-(t-t_0^i)^2/2\sigma_i^2\right] ! \sin\left[w_i(t-t_0^i)+\phi_i+r_{\rm c}^i t^2/2\right], $$ ! where $\sigma=d/2\sqrt{2\ln 2}$. See also {\tt ramp}. ! ! \block{radkpt}{ ! {\tt radkpt } & radius of sphere used to determine $k$-point density & ! real & $40.0$} ! Used for the automatic determination of the $k$-point mesh. If {\tt autokpt} ! is set to {\tt .true.} then the mesh sizes will be determined by ! $n_i=R_k|{\bf B}_i|+1$, where ${\bf B}_i$ are the primitive reciprocal ! lattice vectors. ! ! \block{ramp}{ ! {\tt n} & number of ramps & integer & - \\ ! \hline ! {\tt a0(i)} & polarisation vector (including amplitude) & real(3) & - \\ ! {\tt t0(i)} & ramp start time & real & - \\ ! {\tt c1(i)} & linear coefficient of ${\bf A}(t)$ & real & - \\ ! {\tt c2(i)} & quadratic coefficient & real & -} ! Parameters used to generate a time-dependent vector potential ${\bf A}(t)$ ! representing a constant or linearly increasing electric field ! ${\bf E}(t)=-\partial{\bf A}(t)/\partial t$. The vector potential is given ! by ! $$ {\bf A}(t)=\sum_{i=1}^n {\bf A}_0^i ! \left[c_1(t-t_0)+c_2(t-t_0)^2\right]\Theta(t-t_0). $$ ! ! \block{readadu}{ ! {\tt readadu} & set to {\tt .true.} if the interpolation constant for ! DFT+$U$ should be read from file rather than calculated & logical & ! {\tt .false.}} ! When {\tt dftu}=3, the DFT+$U$ energy and potential are interpolated ! between FLL and AFM. The interpolation constant, $\alpha$, is normally ! calculated from the density matrix, but can also be read in from the file ! {\tt ALPHADU.OUT}. This allows the user to fix $\alpha$, but is also ! necessary when calculating forces, since the contribution of the potential ! of the variation of $\alpha$ with respect to the density matrix is not ! computed. See {\tt dft+u}. ! ! \block{reducebf}{ ! {\tt reducebf} & reduction factor for the external magnetic fields & real & ! $1.0$} ! After each self-consistent loop, the external magnetic fields are multiplied ! with {\tt reducebf}. This allows for a large external magnetic field at the ! start of the self-consistent loop to break spin symmetry, while at the end ! of the loop the field will be effectively zero, i.e. infinitesimal. See ! {\tt bfieldc} and {\tt atoms}. ! ! \block{reduceh}{ ! {\tt reduceh} & set to {\tt .true.} if the reciprocal ${\bf H}$-vectors ! should be reduced by the symmorphic crystal symmetries & logical & .true.} ! See {\tt hmaxvr} and {\tt vmat}. ! ! \block{reducek}{ ! {\tt reducek} & type of reduction of the $k$-point set & integer & 1} ! Types of reduction are defined by the symmetry group used: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! 0 & no reduction \\ ! 1 & reduce with full crystal symmetry group (including non-symmorphic ! symmetries) \\ ! 2 & reduce with symmorphic symmetries only ! \end{tabularx} ! \vskip 6pt ! See also {\tt ngridk} and {\tt vkloff}. ! ! \block{reduceq}{ ! {\tt reduceq} & type of reduction of the $q$-point set & integer & 1} ! See {\tt reducek} and {\tt ngridq}. ! ! \block{rgkmax}{ ! {\tt rgkmax} & $R^{\rm MT}_{\rm min}\times\max\{|{\bf G}+{\bf k}|\}$ & ! real & $7.0$} ! This sets the maximum length for the ${\bf G}+{\bf k}$ vectors, defined as ! {\tt rgkmax} divided by the average muffin-tin radius. See {\tt isgkmax}. ! ! \block{rmtall}{ ! {\tt rmtall} & muffin-tin radius for all species & real & $-1.0$} ! If {\tt rmtall} is positive then all muffin-tin radii are set to this value. ! ! \block{rmtdelta}{ ! {\tt rmtdelta} & minimum allowed distance between muffin-tin surfaces & ! real & $0.05$} ! ! \block{rmtscf}{ ! {\tt rmtscf} & muffin-tin radius scaling factor & real & $1.0$} ! All muffin-tin radii read from the species files are scaled by this factor. ! ! \block{rndavec}{ ! {\tt rndavec} & lattice vector randomisation amplitude & real & $0.0$} ! Setting this to a number larger than zero causes the code add random jitter ! to the lattice vectors proportional to this amplitude. This can be used to ! break lattice symmetry. ! ! \block{rotavec}{ ! {\tt axang} & axis-angle representation of lattice vector rotation & ! real(4) & $(0.0,0.0,0.0,0.0)$} ! This determines the rotation matrix which is applied to the lattice vectors ! prior to any calculation. The first three components specify the axis and ! the last component is the angle in degrees. The `right-hand rule' convention ! is followed. ! ! \block{scale}{ ! {\tt scale } & lattice vector scaling factor & real & $1.0$} ! Scaling factor for all three lattice vectors. Applied in conjunction with ! {\tt scale1}, {\tt scale2} and {\tt scale3}. ! ! \block{scale1/2/3}{ ! {\tt scale1/2/3 } & separate scaling factors for each lattice vector & ! real & $1.0$} ! ! \block{scissor}{ ! {\tt scissor} & the scissor correction & real & $0.0$} ! This is the scissor shift applied to states above the Fermi energy ! {\it Phys. Rev. B} {\bf 43}, 4187 (1991). Affects optics calculations only. ! ! \block{scrpath}{ ! {\tt scrpath} & scratch space path & string & null} ! This is the scratch space path where the eigenvector files {\tt EVALFV.OUT} ! and {\tt EVALSV.OUT} will be written. If the run directory is accessed via a ! network then {\tt scrpath} can be set to a directory on the local disk, for ! example {\tt /tmp/}. Note that the forward slash {\tt /} at the end of the ! path must be included. ! ! \block{socscf}{ ! {\tt socscf} & scaling factor for the spin-orbit coupling term in the ! Hamiltonian & real & $1.0$} ! This can be used to enhance the effect of spin-orbit coupling in order to ! accurately determine the magnetic anisotropy energy (MAE). ! ! \block{spincore}{ ! {\tt spincore} & set to {\tt .true.} if the core should be spin-polarised ! & logical & {\tt .false.}} ! ! \block{spinorb}{ ! {\tt spinorb} & set to {\tt .true.} if a spin-orbit coupling is required ! & logical & {\tt .false.}} ! If {\tt spinorb} is {\tt .true.}, then a $\boldsymbol\sigma\cdot{\bf L}$ ! term is added to the second-variational Hamiltonian. See {\tt spinpol}. ! ! \block{spinpol}{ ! {\tt spinpol} & set to {\tt .true.} if a spin-polarised calculation is ! required & logical & {\tt .false.}} ! If {\tt spinpol} is {\tt .true.}, then the spin-polarised Hamiltonian is ! solved as a second-variational step using two-component spinors in the ! Kohn-Sham magnetic field. The first variational scalar wavefunctions are ! used as a basis for setting this Hamiltonian. ! ! \block{spinsprl}{ ! {\tt spinsprl} & set to {\tt .true.} if a spin-spiral calculation is ! required & logical & {\tt .false.}} ! Experimental feature for the calculation of spin-spiral states. See ! {\tt vqlss} for details. ! ! \block{sppath}{ ! {\tt sppath} & path where the species files can be found & string & null} ! Note that the forward slash {\tt /} at the end of the path must be included. ! ! \block{ssdph}{ ! {\tt ssdph} & set to {\tt .true.} if a complex de-phasing factor is to be ! used in spin-spiral calculations & logical & {\tt .true.}} ! If this is {\tt .true.} then spin-spiral wavefunctions in each muffin-tin at ! position ${\bf r}_{\alpha}$ are de-phased by the matrix ! $$ \begin{pmatrix} e^{-i{\bf q}\cdot{\bf r}_{\alpha}/2} & 0 \\ ! 0 & e^{i{\bf q}\cdot{\bf r}_{\alpha}/2} \end{pmatrix}. $$ ! In simple situations, this has the advantage of producing magnon dynamical ! matrices which are already in diagonal form. This option should be used with ! care, and a full understanding of the spin-spiral configuration is required. ! See {\tt spinsprl}. ! ! \block{stype}{ ! {\tt stype} & integer defining the type of smearing to be used & integer & ! $3$} ! A smooth approximation to the Dirac delta function is needed to compute the ! occupation numbers of the Kohn-Sham states. The variable {\tt swidth} ! determines the width of the approximate delta function. Currently ! implemented are ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! 0 & Gaussian \\ ! 1 & Methfessel-Paxton order 1, Phys. Rev. B {\bf 40}, 3616 (1989) \\ ! 2 & Methfessel-Paxton order 2 \\ ! 3 & Fermi-Dirac ! \end{tabularx} ! \vskip 6pt ! See also {\tt autoswidth}, {\tt swidth} and {\tt tempk}. ! ! \block{swidth}{ ! {\tt swidth} & width of the smooth approximation to the Dirac delta ! function & real & $0.001$} ! See {\tt stype} for details and the variable {\tt tempk}. ! ! \newpage ! \block{tasks}{ ! {\tt task(i) } & the $i$th task & integer & $-1$} ! A list of tasks for the code to perform sequentially. The list should be ! terminated with a blank line. Each task has an associated integer as ! follows: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! 0 & Ground-state run starting from the atomic densities. \\ ! 1 & Resumption of ground-state run using density in {\tt STATE.OUT}. \\ ! 2 & Geometry optimisation run starting from the atomic densities, with ! atomic positions written to {\tt GEOMETRY.OUT}. \\ ! 3 & Resumption of geometry optimisation run using density in {\tt STATE.OUT} ! but with positions from {\tt elk.in}. \\ ! 5 & Ground-state Hartree-Fock run. \\ ! 10 & Total, partial and interstitial density of states (DOS). \\ ! 14 & Plots the smooth Dirac delta and Heaviside step functions used by the ! code to calculate occupation numbers. \\ ! 15 & Output ${\bf L}$, ${\bf S}$ and ${\bf J}$ total expectation values. \\ ! 16 & Output ${\bf L}$, ${\bf S}$ and ${\bf J}$ expectation values for each ! $k$-point and state in {\tt kstlist}. \\ ! 20 & Band structure plot. \\ ! 21 & Band structure plot which includes total and angular momentum ! characters for every atom. \\ ! 22 & Band structure plot which includes $(l,m)$ character for every atom. \\ ! 23 & Band structure plot which includes spin character for every atom. \\ ! 25 & Compute the effective mass tensor at the $k$-point given by ! {\tt vklem}. \\ ! 31/2/3 & 1/2/3D charge density plot. \\ ! 41/2/3 & 1/2/3D exchange-correlation and Coulomb potential plots. \\ ! 51/2/3 & 1/2/3D electron localisation function (ELF) plot. \\ ! 61/2/3 & 1/2/3D wavefunction plot: ! $\left|\Psi_{i{\bf k}}({\bf r})\right|^2$. \\ ! 65 & Write the core wavefunctions to file for plotting. \\ ! 68 & Output the status of the RAM disk. \\ ! 71/2/3 & 1/2/3D plot of magnetisation vector field, ${\bf m}({\bf r})$. \\ ! 81/2/3 & 1/2/3D plot of exchange-correlation magnetic vector field, ! ${\bf B}_{\rm xc}({\bf r})$. \\ ! 91/2/3 & 1/2/3D plot of $\nabla\cdot{\bf B}_{\rm xc}({\bf r})$. \\ ! 100 & 3D Fermi surface plot using the scalar product ! $p({\bf k})=\prod_i(\epsilon_{i{\bf k}}-\epsilon_{\rm F})$. \\ ! 101 & 3D Fermi surface plot using separate bands (minus the Fermi ! energy). \\ ! 102 & 3D Fermi surface which can be plotted with XCrysDen. \\ ! 105 & 3D nesting function plot. \\ ! 110 & Calculation of M\"{o}ssbauer contact charge densities and magnetic ! fields at the nuclear sites. \\ ! 115 & Calculation of the electric field gradient (EFG) at the nuclear ! sites. \\ ! 120 & Output of the momentum matrix elements ! $\langle\Psi_{i{\bf k}}|-i\nabla|\Psi_{j{\bf k}}\rangle$. \\ ! 121 & Linear optical dielectric response tensor calculated within the random ! phase approximation (RPA) and in the $q\rightarrow 0$ limit, with no ! microscopic contributions. \\ ! 122 & Magneto optical Kerr effect (MOKE) angle. \\ ! 125 & Non-linear optical second harmonic generation. \\ ! 130 & Output matrix elements of the type ! $\langle\Psi_{i{\bf k+q}}|e^{i{\bf q}\cdot{\bf r}}| ! \Psi_{j{\bf k}}\rangle$. ! \end{tabularx} ! ! \begin{tabularx}{\textwidth}[h]{lX} ! 135 & Output all wavefunctions expanded in the plane wave basis up to a ! cut-off defined by {\tt hkmax}. \\ ! 140 & Energy loss near edge structure (ELNES). \\ ! 141/2/3 & 1/2/3D plot of the electric field ! ${\bf E}({\bf r})\equiv\nabla V_{\rm C}({\bf r})$. \\ ! 150 & Write out the atomic eigenvalues for each species. \\ ! 151/2/3 & 1/2/3D plot of ! ${\bf m}({\bf r})\times{\bf B}_{\rm xc}({\bf r})$. \\ ! 160 & Calculates the total exchange-correlation spin-torque acting on the ! system: $\boldsymbol\tau=\int d^3r\, {\bf m}({\bf r})\times ! {\bf B}_{\rm xc}({\bf r}).$ \\ ! 162 & 2D scanning-tunneling microscopy (STM) image. \\ ! 170 & Writes the electron momentum density to {\tt EMD.OUT}. \\ ! 171/2/3 & 1/2/3D plot of the electron momentum density. \\ ! 180 & Generate the RPA inverse dielectric function with local contributions ! $\epsilon^{-1}({\bf G},{\bf G}',{\bf q},\omega)$ and write it to file. \\ ! 185 & Write the Bethe-Salpeter equation (BSE) Hamiltonian to file. \\ ! 186 & Diagonalise the BSE Hamiltonian and write the eigenvectors and ! eigenvalues to file. \\ ! 187 & Output the BSE dielectric response function. \\ ! 190 & Write the atomic geometry to file for plotting with XCrySDen and ! V\_Sim. \\ ! 195 & Calculation of X-ray density structure factors. \\ ! 196 & Calculation of magnetic structure factors. \\ ! 200 & Calculation of phonon dynamical matrices on a $q$-point set defined by ! {\tt ngridq} using the supercell method. \\ ! 202 & Phonon dry run: just produce a set of empty {\tt DYN} files. \\ ! 205 & Calculation of phonon dynamical matrices using density functional ! perturbation theory (DFPT). \\ ! 208 & Calculation of static Born effective charges. \\ ! 209 & Born effective charge dry run: produce a set of empty {\tt BEC} ! files. \\ ! 210 & Phonon density of states. \\ ! 220 & Phonon dispersion plot. \\ ! 230 & Phonon frequencies and eigenvectors for an arbitrary $q$-point. \\ ! 240/1 & Generate the ${\bf q}$-dependent phonon linewidths and ! electron-phonon coupling constants and write them to file. Task 241 also ! writes the complete set of electron-phonon coupling matrix elements to ! {\tt EPHMAT.OUT}. \\ ! 245 & Phonon linewidths plot. \\ ! 250 & Eliashberg function $\alpha^2F(\omega)$, electron-phonon coupling ! constant $\lambda$, and the McMillan-Allen-Dynes critical temperature ! $T_c$. \\ ! 260 & Solves the Eliashberg equations to find the superconducting gap. \\ ! 270 & Electron-phonon Bogoliubov equation ground-state. \\ ! 271 & Resumption of the Bogoliubov ground-state. \\ ! 280 & Electron-phonon Bogoliubov density of states. \\ ! 285 & Electron and phonon anomalous correlation entropy (ACE). \\ ! 300 & Reduced density matrix functional theory (RDMFT) calculation. \\ ! 320 & Time-dependent density functional theory (TDDFT) calculation of the ! dielectric response function including microscopic contributions. \\ ! 330/1 & TDDFT calculation of the spin-polarised response function for ! arbitrary ${\bf q}$-vectors. Task 331 writes the entire response function ! $\overleftrightarrow{\chi}({\bf G},{\bf G}',{\bf q},\omega)$ to file. ! \end{tabularx} ! ! \begin{tabularx}{\textwidth}[h]{lX} ! 341/2/3 & 1/2/3D plot of ! $w_{\rm xc}({\bf r})\equiv \left.\delta E_{\rm xc}[\rho,\tau]/ ! \delta \tau({\bf r})\right|_{\rho}$ which is calculated for meta-GGA ! functionals. \\ ! 350/1/2 & Spin-spiral supercell calculations (spin-orbit coupling can be ! included). Task 352 is a dry run: produce a set of empty {\tt SS} files. \\ ! 371/2/3 & 1/2/3D plot of the paramagnetic current density ! ${\bf j}_{\rm p}({\bf r})$. \\ ! 380 & Piezoelectric tensor. \\ ! 390 & Magnetoelectric tensor. \\ ! 400 & Calculation of tensor moments and corresponding DFT+$U$ Hartree-Fock ! energy contributions. \\ ! 420/1 & Molecular dynamics (MD) calculation within the adiabatic ! approximation. Task 421 restarts an interrupted MD calculation. \\ ! 430 & Write the strain tensors to {\tt STRAIN.OUT}. \\ ! 440 & Write the stress tensor components corresponding to the strain tensors ! to {\tt STRESS.OUT}. \\ ! 450 & Generates a laser pulse in the form of a time-dependent vector ! potential ${\bf A}(t)$ and writes it to {\tt AFIELDT.OUT}. \\ ! 455 & Writes the time-dependent power density and total energy density of ! ${\bf A}(t)$. \\ ! 456 & Writes the frequency-dependent electric field ${\bf E}(\omega)$ ! corresponding to ${\bf A}(t)$. \\ ! 460/1/2/3 & Time evolution run using TDDFT under the influence of ! ${\bf A}(t)$. Tasks 462 and 463 include nuclear Ehrenfest dynamics. Tasks ! 461 and 463 restart interrupted calculations. \\ ! 471 & 1D plot of the static charge density. \\ ! 478 & Calculation of the dynamical Born effective charges. \\ ! 480/1 & Computes the dielectric function from the time-dependent current ! density in {\tt JTOT\_TD.OUT}. Task 481 assumes that the vector potential ! ${\bf A}(t)$ is a step function at $t=0$, while task 480 makes no such ! assumptions. \\ ! 500 & Checks the test files generated when {\tt test} is {\tt .true.} \\ ! 550 & Writes the files required by Wannier90. \\ ! 600 & Output the $GW$ self-energy matrix elements. \\ ! 610 & Generates the $GW$ spectral function. \\ ! 620 & Generates the $GW$ band structure, i.e. the ${\bf k}$-dependent ! spectral function). \\ ! 640 & Determines the $GW$ density matrix in terms of natural orbitals and ! occupation numbers. The files {\tt EVECSV.OUT} and {\tt OCCSV.OUT} are ! overwritten by these and can then be used for other calculations. \\ ! 700/1 & Ultra long-range ground-state calculation. Task 701 is for ! restarting from the potential in {\tt STATE\_ULR.OUT}. \\ ! 731/2/3 & 1/2/3D plot of the ultra long-range density. \\ ! 741/2/3 & 1/2/3D plot of the ultra long-range Kohn-Sham potential. \\ ! 771/2/3 & 1/2/3D plot of the ultra long-range magnetisation. ! \end{tabularx} ! ! \block{tau0atp}{ ! {\tt tau0atp} & the step size to be used for atomic position optimisation & ! real & $0.25$} ! The position of atom $\alpha$ is updated on step $m$ of a geometry ! optimisation run using ! $$ {\bf r}_{\alpha}^{m+1}={\bf r}_{\alpha}^m+\tau_{\alpha}^m ! \left({\bf F}_{\alpha}^m+{\bf F}_{\alpha}^{m-1}\right), $$ ! where $\tau_{\alpha}$ is set to {\tt tau0atp} for $m=0$, and incremented by ! the same amount if the atom is moving in the same direction between steps. ! If the direction changes then $\tau_{\alpha}$ is reset to {\tt tau0atp}. ! ! \block{tau0latv}{ ! {\tt tau0latv} & the step size to be used for lattice vector optimisation & ! real & $0.25$} ! This parameter is used for lattice vector optimisation in a procedure ! identical to that for atomic position optimisation. See {\tt tau0atp} and ! {\tt latvopt}. ! ! \block{tau0oep}{ ! {\tt tau0oep} & initial step length for the OEP iterative solver & real & ! $0.5$} ! The optimised effective potential is determined using an interative method ! [Phys. Rev. Lett. 98, 196405 (2007)]. This variable sets the step length as ! described in the article. See {\tt maxitoep}. ! ! \block{taufsm}{ ! {\tt taufsm} & the step size to be used when finding the effective magnetic ! field in fixed spin moment calculations & real & $0.01$} ! An effective magnetic field, ${\bf B}_{\rm FSM}$, is required for fixing the ! spin moment to a given value, ${\bf M}_{\rm FSM}$. This is found by adding a ! vector to the field which is proportional to the difference between the ! moment calculated in the $i$th self-consistent loop and the required moment: ! $$ {\bf B}_{\rm FSM}^{i+1}={\bf B}_{\rm FSM}^i+\lambda\left({\bf M}^i ! -{\bf M}_{\rm FSM}\right), $$ ! where $\lambda$ is proportional to {\tt taufsm}. See also {\tt fsmtype}, ! {\tt momfix} and {\tt spinpol}. ! ! \block{tempk}{ ! {\tt tempk} & temperature $T$ of the electronic system in kelvin & real & -} ! Assigning a value to this variable sets {\tt stype} to 3 (Fermi-Dirac) and ! the smearing width to $k_{\rm B}T$. ! ! \block{tforce}{ ! {\tt tforce} & set to {\tt .true.} if the force should be calculated at the ! end of the self-consistent cycle & logical & {\tt .false.}} ! This variable is automatically set to {\tt .true.} when performing geometry ! optimisation. ! ! \block{tefvit}{ ! {\tt tefvit} & set to {\tt .true.} if the first-variational eigenvalue ! equation should be solved iteratively & logical & {\tt .false.}} ! ! \block{tefvr}{ ! {\tt tefvr} & set to {\tt .true.} if a real symmetric eigenvalue solver ! should be used for crystals which have inversion symmetry & logical & ! {\tt .true.}} ! For crystals with inversion symmetry, the first-variational Hamiltonian and ! overlap matrices can be made real by using appropriate transformations. In ! this case, a real symmetric (instead of complex Hermitian) eigenvalue solver ! can be used. This makes the calculation about three times faster. ! ! \block{tm3fix}{ ! {\tt ntmfix} & number of tensor moments (TM) to be fixed & integer & 0 \\ ! \hline ! {\tt is(i)} & species number for entry $i$ & integer & - \\ ! {\tt ia(i)} & atom number & integer & - \\ ! {\tt l(i)} & $l$ of TM & integer & - \\ ! \hline ! {\tt (k, p, r, t)(i)} & indices for the 3-index TM & integer & - \\ ! \hline ! {\tt wkpr(t)(i)} & real TM value & real & - } ! This block sets up the fixed tensor moment (FTM). There should be as many ! TM entries as {\tt ntmfix}. See the routine {\tt tm3todm} for the tensor ! moment indexing convention. ! ! \block{tmwrite}{ ! {\tt tmwrite} & set to {\tt .true.} if the tensor moments and the ! corresponding decomposition of DFT+$U$ energy should be calculated ! at every loop of the self-consistent cycle & logical & {\tt .false.}} ! This variable is useful to check the convergence of the tensor moments in ! DFT+$U$ caculations. Alternatively, with {\tt task} equal to 400, one can ! calculate the tensor moments and corresponding DFT+$U$ energy contributions ! from a given density matrix and set of Slater parameters at the end of the ! self-consistent cycle. ! ! \block{tsediag}{ ! {\tt tsediag} & set to {\tt .true.} if the self-energy matrix should be ! treated as diagonal & logical & {\tt .true.}} ! When this variable is {\tt .true.}, the self-energy used in a $GW$ ! calculation $\Sigma_{ij}({\bf k},\omega)$ is taken to be diagonal in the ! Kohn-Sham state indices $i$ and $j$. When {\tt tsediag} is {\tt .false.}, ! the entire matrix is used. See also {\tt twdiag}. ! ! \block{tshift}{ ! {\tt tshift} & set to {\tt .true.} if the crystal can be shifted so that the ! atom closest to the origin is exactly at the origin & ! logical & {\tt .true.}} ! ! \block{tstime}{ ! {\tt tstime} & total simulation time of time evolution run & real & ! $1000.0$} ! See also {\tt dtimes}. ! ! \block{twdiag}{ ! {\tt twdiag} & set to {\tt .true.} if the screened interaction matrix should ! be treated as diagonal & logical & {\tt .false.}} ! When this variable is {\tt .true.}, the screened interaction used in a $GW$ ! calculation $W({\bf G},{\bf G}',{\bf q},\omega)$ is taken to be diagonal in ! the plane wave indices ${\bf G}$ and ${\bf G}'$. See also {\tt tsediag}. ! ! \block{vhmat}{ ! {\tt vhmat(1)} & matrix row 1 & real(3) & $(1.0,0.0,0.0)$ \\ ! \hline ! {\tt vhmat(2)} & matrix row 2 & real(3) & $(0.0,1.0,0.0)$ \\ ! \hline ! {\tt vhmat(3)} & matrix row 3 & real(3) & $(0.0,0.0,1.0)$} ! This is the transformation matrix $M$ applied to every vector $\bf H$ in the ! structure factor output files {\tt SFACRHO.OUT} and {\tt SFACMAG.OUT}. It is ! stored in the usual row-column setting and applied directly as ! ${\bf H}'=M{\bf H}$ to every vector but {\em only} when writing the output ! files. See also {\tt hmaxvr} and {\tt reduceh}. ! ! \block{vhighq}{ ! {\tt vhighq} & {\tt .true.} if a very high-quality parameter set should be ! used & logical & {\tt .false.}} ! Setting this to {\tt .true.} results in some default parameters being ! changed to ensure excellent convergence in most situations. See also ! {\tt highq}. ! ! \block{vklem}{ ! {\tt vklem} & the $k$-point in lattice coordinates at which to compute the ! effective mass tensors & real(3) & $(0.0,0.0,0.0)$} ! See {\tt deltaem} and {\tt ndspem}. ! ! \block{vkloff}{ ! {\tt vkloff } & the $k$-point offset vector in lattice coordinates & ! real(3) & $(0.0,0.0,0.0)$} ! See {\tt ngridk}. ! ! \block{vqlss}{ ! {\tt vqlss} & the ${\bf q}$-vector of the spin-spiral state in lattice ! coordinates & real(3) & $(0.0,0.0,0.0)$} ! Spin-spirals arise from spinor states assumed to be of the form ! $$ \Psi^{\bf q}_{\bf k}({\bf r})= ! \left( \begin{array}{c} ! U^{{\bf q}\uparrow}_{\bf k}({\bf r})e^{i({\bf k+q/2})\cdot{\bf r}} \\ ! U^{{\bf q}\downarrow}_{\bf k}({\bf r})e^{i({\bf k-q/2})\cdot{\bf r}} \\ ! \end{array} \right). $$ ! These are determined using a second-variational approach, and give rise to a ! magnetisation density of the form ! $$ {\bf m}^{\bf q}({\bf r})=(m_x({\bf r})\cos({\bf q \cdot r}), ! m_y({\bf r})\sin({\bf q \cdot r}),m_z({\bf r})), $$ ! where $m_x$, $m_y$ and $m_z$ are lattice periodic. See also {\tt spinsprl}. ! ! \block{wmaxgw}{ ! {\tt wmaxgw} & maximum Matsubara frequency for $GW$ calculations & real & ! $-5.0$} ! This defines the cut-off of the Matsubara frequencies on the imaginary ! axis for calculating the $GW$ self-energy and solving the Dyson equation. ! If this number is negative then the cut-off is taken to be ! $|{\tt wmaxgw}|\times\Delta\epsilon$, where $\Delta\epsilon$ is the ! difference between the largest and smallest Kohn-Sham valence eigenvalues. ! ! \block{wplot}{ ! {\tt nwplot} & number of frequency/energy points in the DOS or optics plot & ! integer & $500$ \\ ! {\tt ngrkf} & fine $k$-point grid size used for integrating functions in the ! Brillouin zone & integer & $100$ \\ ! {\tt nswplot} & level of smoothing applied to DOS/optics output & integer & ! $1$ \\ ! \hline ! {\tt wplot} & frequency/energy window for the DOS or optics plot & real(2) & ! $(-0.5,0.5)$} ! DOS and optics plots require integrals of the kind ! $$ g(\omega_i)=\frac{\Omega}{(2\pi)^3}\int_{\rm BZ} f({\bf k}) ! \delta(\omega_i-e({\bf k}))d{\bf k}. $$ ! These are calculated by first interpolating the functions $e({\bf k})$ and ! $f({\bf k})$ with the trilinear method on a much finer mesh whose size is ! determined by {\tt ngrkf}. Then the $\omega$-dependent histogram of the ! integrand is accumulated over the fine mesh. If the output function is noisy ! then either {\tt ngrkf} should be increased or {\tt nwplot} decreased. ! Alternatively, the output function can be artificially smoothed up to a ! level given by {\tt nswplot}. This is the number of successive 3-point ! averages to be applied to the function $g$. ! ! \block{wsfac}{ ! {\tt wsfac} & energy window to be used when calculating density or magnetic ! structure factors & real(2) & $(-10^6,10^6)$} ! Only those states with eigenvalues within this window will contribute to the ! density or magnetisation. See also {\tt hmaxvr} and {\tt vhmat}. ! ! \block{xctype}{ ! {\tt xctype} & integers defining the type of exchange-correlation functional ! to be used & integer(3) & $(3,0,0)$} ! Normally only the first value is used to define the functional type. The ! other value may be used for external libraries. Currently implemented are: ! \vskip 6pt ! \begin{tabularx}{\textwidth}[h]{lX} ! $-n$ & Exact-exchange optimised effective potential (EXX-OEP) method with ! correlation energy and potential given by functional number $n$ \\ ! 1 & No exchange-correlation funtional ($E_{\rm xc}\equiv 0$) \\ ! 2 & LDA, Perdew-Zunger/Ceperley-Alder, {\it Phys. Rev. B} {\bf 23}, 5048 ! (1981) \\ ! 3 & LSDA, Perdew-Wang/Ceperley-Alder, {\it Phys. Rev. B} {\bf 45}, 13244 ! (1992) \\ ! 4 & LDA, X-alpha approximation, J. C. Slater, {\it Phys. Rev.} {\bf 81}, 385 ! (1951) \\ ! 5 & LSDA, von Barth-Hedin, {\it J. Phys. C} {\bf 5}, 1629 (1972) \\ ! 20 & GGA, Perdew-Burke-Ernzerhof, {\it Phys. Rev. Lett.} {\bf 77}, 3865 ! (1996) \\ ! 21 & GGA, Revised PBE, Zhang-Yang, {\it Phys. Rev. Lett.} {\bf 80}, 890 ! (1998) \\ ! 22 & GGA, PBEsol, Phys. Rev. Lett. 100, 136406 (2008) \\ ! 26 & GGA, Wu-Cohen exchange (WC06) with PBE correlation, {\it Phys. Rev. B} ! {\bf 73}, 235116 (2006) \\ ! 30 & GGA, Armiento-Mattsson (AM05) spin-unpolarised functional, ! {\it Phys. Rev. B} {\bf 72}, 085108 (2005) \\ ! 100 & Libxc functionals; the second and third values of {\tt xctype} define ! the exchange and correlation functionals in the Libxc library, ! respectively \\ ! \end{tabularx} ! ! \section{Contributing to Elk} ! Please bear in mind when writing code for the Elk project that it should be ! an exercise in physics and not software engineering. All code should ! therefore be kept as simple and concise as possible, and above all it should ! be easy for anyone to locate and follow the Fortran representation of the ! original mathematics. We would also appreciate the following conventions ! being adhered to: ! \begin{itemize} ! \item Strict Fortran 2008 should be used. Features which are marked as ! obsolescent in Fortran 2008 should be avoided. These include assigned ! format specifiers, labeled do-loops, computed goto statements and statement ! functions. ! \item Modules should be used in place of common blocks for declaring ! global variables. Use the existing modules to declare new global variables. ! \item Any code should be written in lower-case free form style, starting ! from column one. Try and keep the length of each line to fewer than 80 ! characters using the \& character for line continuation. ! \item Every function or subroutine, no matter how small, should be in its ! own file named {\tt routine.f90}, where {\tt routine} is the function or ! subroutine name. It is recommended that the routines are named so as to ! make their purpose apparent from the name alone. ! \item Use of {\tt implicit none} is mandatory. Remember also to define the ! {\tt intent} of any passed arguments. ! \item Local allocatable arrays must be deallocated on exit of the routine to ! prevent memory leakage. Use of automatic arrays should be limited to arrays ! of small size. ! \item Every function or subroutine must be documented with the Protex source ! code documentation system. This should include a short \LaTeX\ description ! of the algorithms and methods involved. Equations which need to be ! referenced should be labeled with {\tt routine\_1}, {\tt routine\_2}, etc. ! The authorship of each new piece of code or modification should be ! indicated in the {\tt REVISION HISTORY} part of the header. See the Protex ! documentation for details. ! \item Ensure as much as possible that a routine will terminate the program ! when given improper input instead of continuing with erroneous results. ! Specifically, functions should have a well-defined domain for which they ! return accurate results. Input outside that domain should result in an ! error message and termination. ! \item Report errors prior to termination with a short description, for ! example: ! \begin{verbatim} ! write(*,*) ! write(*,'("Error(readinput): natoms < 1 : ",I8)') natoms(is) ! write(*,'(" for species ",I4)') is ! write(*,*) ! stop ! \end{verbatim} ! \item Wherever possible, real numbers outputted as ASCII data should be ! formatted with the {\tt G18.10} specifier. ! \item Avoid redundant or repeated code: check to see if the routine you need ! already exists, before writing a new one. ! \item All reading in of ASCII data should be done in the subroutine ! {\tt readinput}. For binary data, separate routines for reading and writing ! should be used (for example {\tt writestate} and {\tt readstate}). ! \item Input filenames should be in lowercase and have the extension ! {\tt .in} . All output filenames should be in uppercase with the extension ! {\tt .OUT} . ! \item All internal units should be atomic. Input and output units should be ! atomic by default and clearly stated otherwise. Rydbergs should not be used ! under any circumstances. ! \end{itemize} ! \subsection{Licensing} ! Routines which constitute the main part of the code are released under the ! GNU General Public License (GPL). Library routines are released under the ! less restrictive GNU Lesser General Public License (LGPL). Both licenses ! are contained in the file {\tt COPYING}. Any contribution to the code must ! be licensed at the authors' discretion under either the GPL or LGPL. ! Author(s) of the code retain the copyrights. Copyright and (L)GPL ! information must be included at the beginning of every file, and no code ! will be accepted without this. ! !EOI elk-10.4.5/src/PaxHeaders/energynn.f900000644000000000000000000000013014760372376014403 xustar0030 mtime=1740764414.446359819 28 atime=1740764413.0943528 30 ctime=1740764414.446359819 elk-10.4.5/src/energynn.f900000644002504400250440000000230214760372376017124 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine energynn use modmain implicit none ! local variables integer is,ias,nr,nri integer iro,i0,i1 real(8) t1 ! allocatable arrays complex(8), allocatable :: zvclmt(:,:),zvclir(:),zrhoir(:) allocate(zvclmt(npmtmax,natmtot)) ! generate the nuclear monopole potentials do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 i1=lmmaxi*(nri-1)+1 zvclmt(1:npmt(is),ias)=0.d0 zvclmt(1:i1:lmmaxi,ias)=vcln(1:nri,is) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zvclmt(i0:i1:lmmaxo,ias)=vcln(iro:nr,is) end do allocate(zrhoir(ngtot),zvclir(ngtot)) ! set the interstitial density to zero zrhoir(1:ngtot)=0.d0 ! solve the complex Poisson's equation call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gc,gclg,ngvec, & jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir) ! compute the nuclear-nuclear energy engynn=0.d0 do ias=1,natmtot is=idxis(ias) t1=(dble(zvclmt(1,ias))-vcln(1,is))*y00 engynn=engynn+spzn(is)*t1 end do engynn=0.5d0*engynn deallocate(zvclmt,zvclir,zrhoir) end subroutine elk-10.4.5/src/PaxHeaders/genvmatk.f900000644000000000000000000000013114760372376014373 xustar0030 mtime=1740764414.447359824 29 atime=1740764413.09635281 30 ctime=1740764414.447359824 elk-10.4.5/src/genvmatk.f900000644002504400250440000000675014760372376017126 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genvmatk(vmt,vir,ngp,igpig,wfmt,ld,wfgp,vmat) use modmain use moddftu use modomp implicit none ! arguments ! the potential is multiplied by the radial integration weights in the ! muffin-tin and by the characteristic function in the interstitial region real(8), intent(in) :: vmt(npcmtmax,natmtot),vir(ngtc) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(4), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nstsv) integer, intent(in) :: ld complex(4), intent(in) :: wfgp(ld,nspinor,nstsv) complex(8), intent(out) :: vmat(nstsv,nstsv) ! local variables integer ist,jst,ispn,jspn integer is,ias,nrc,nrci,nrco integer npc,npc2,ipco integer n,igp,nthd ! automatic arrays complex(4) wfmt1(npcmtmax),wfmt2(npcmtmax) complex(4) wfir(ngtc),c(ngkmax) ! external functions real(4), external :: sdot complex(4), external :: cdotc ! zero the upper triangular matrix elements do jst=1,nstsv vmat(1:jst,jst)=0.d0 end do call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfmt1,wfmt2,wfir,c) & !$OMP PRIVATE(ist,jst,ispn,jspn) & !$OMP PRIVATE(ias,is,nrc,nrci,nrco) & !$OMP PRIVATE(npc,npc2,ipco,n,igp) & !$OMP NUM_THREADS(nthd) !-------------------------! ! muffin-tin part ! !-------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci npc=npcmt(is) npc2=npc*2 ipco=npcmti(is)+1 wfmt1(1:npc)=vmt(1:npc,ias)*wfmt(1:npc,ias,ispn,jst) ! apply muffin-tin DFT+U potential matrix if required (note that this should be ! used only in the spin-unpolarised case) if (dftu /= 0) then if (any(tvmmt(0:lmaxdm,ias))) then call cgemm('N','N',lmmaxi,nrci,lmmaxi,cone,vmatmti(1,1,1,1,ias), & lmmaxi,wfmt(1,ias,ispn,jst),lmmaxi,czero,wfmt2,lmmaxi) call cgemm('N','N',lmmaxo,nrco,lmmaxo,cone,vmatmto(1,1,1,1,ias), & lmmaxo,wfmt(ipco,ias,ispn,jst),lmmaxo,czero,wfmt2(ipco),lmmaxo) call cfcmtwr(nrc,nrci,wr2cmt(:,is),wfmt2) wfmt1(1:npc)=wfmt1(1:npc)+wfmt2(1:npc) end if end if ! compute the inner products do ist=1,jst-1 vmat(ist,jst)=vmat(ist,jst)+cdotc(npc,wfmt(1,ias,ispn,ist),1,wfmt1,1) end do vmat(jst,jst)=vmat(jst,jst)+sdot(npc2,wfmt(1,ias,ispn,jst),1,wfmt1,1) end do end do end do !$OMP END DO !---------------------------! ! interstitial part ! !---------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv do ispn=1,nspinor jspn=jspnfv(ispn) n=ngp(jspn) ! Fourier transform wavefunction to real-space wfir(1:ngtc)=0.e0 do igp=1,n wfir(igfc(igpig(igp,jspn)))=wfgp(igp,ispn,jst) end do call cfftifc(3,ngdgc,1,wfir) ! apply potential to wavefunction wfir(1:ngtc)=vir(1:ngtc)*wfir(1:ngtc) ! Fourier transform to G+p-space call cfftifc(3,ngdgc,-1,wfir) do igp=1,n c(igp)=wfir(igfc(igpig(igp,jspn))) end do ! compute the inner products do ist=1,jst-1 vmat(ist,jst)=vmat(ist,jst)+cdotc(n,wfgp(1,ispn,ist),1,c,1) end do vmat(jst,jst)=vmat(jst,jst)+sdot(n*2,wfgp(1,ispn,jst),1,c,1) end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) ! lower triangular part do ist=1,nstsv do jst=1,ist-1 vmat(ist,jst)=conjg(vmat(jst,ist)) end do end do end subroutine elk-10.4.5/src/PaxHeaders/symdmat.f900000644000000000000000000000013214760372376014236 xustar0030 mtime=1740764414.448359829 30 atime=1740764413.097352815 30 ctime=1740764414.448359829 elk-10.4.5/src/symdmat.f900000644002504400250440000000360514760372376016764 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine symdmat(lmax,ld,dmat) use modmain implicit none ! arguments integer, intent(in) :: lmax,ld complex(8), intent(inout) :: dmat(ld,nspinor,ld,nspinor,natmtot) ! local variables integer is,ia,ja,ias,jas integer isym,lspl,lspn,lmmax real(8) t1 ! allocatable arrays complex(8), allocatable :: dm(:,:,:,:,:) lmmax=(lmax+1)**2 ! allocate local arrays allocate(dm(ld,nspinor,ld,nspinor,natmmax)) t1=1.d0/dble(nsymcrys) do is=1,nspecies ! make copy of the density matrices do ia=1,natoms(is) ias=idxas(ia,is) dm(1:lmmax,:,1:lmmax,:,ia)=dmat(1:lmmax,:,1:lmmax,:,ias) end do ! loop over atoms do ia=1,natoms(is) ! only symmetrise first equivalent atom (rotate into others) if (.not.tfeqat(ia,is)) cycle ias=idxas(ia,is) dmat(:,:,:,:,ias)=0.d0 do isym=1,nsymcrys lspl=lsplsymc(isym) lspn=lspnsymc(isym) ! equivalent atom index (symmetry rotates atom ja into atom ia) ja=ieqatom(ia,is,isym) call rotdmat(symlatc(:,:,lspl),symlatc(:,:,lspn),lmax,nspinor,ld, & dm(:,:,:,:,ja),dmat(:,:,:,:,ias)) ! end loop over crystal symmetries end do ! normalise dmat(:,:,:,:,ias)=t1*dmat(:,:,:,:,ias) ! rotate into equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then isym=findloc(ieqatom(ia,is,1:nsymcrys),ja,1) jas=idxas(ja,is) ! inverse symmetry (which rotates atom ia into atom ja) lspl=isymlat(lsplsymc(isym)) lspn=isymlat(lspnsymc(isym)) dmat(:,:,:,:,jas)=0.d0 call rotdmat(symlatc(:,:,lspl),symlatc(:,:,lspn),lmax,nspinor,ld, & dmat(:,:,:,:,ias),dmat(:,:,:,:,jas)) end if end do ! end loop over atoms and species end do end do deallocate(dm) end subroutine elk-10.4.5/src/PaxHeaders/gradzf.f900000644000000000000000000000013214760372376014035 xustar0030 mtime=1740764414.449359835 30 atime=1740764413.100352831 30 ctime=1740764414.449359835 elk-10.4.5/src/gradzf.f900000644002504400250440000000234214760372376016560 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gradzf(zfmt,zfir,gzfmt,gzfir) use modmain use modomp implicit none ! arguments complex(8), intent(in) :: zfmt(npmtmax,natmtot),zfir(ngtot) complex(8), intent(out) :: gzfmt(npmtmax,natmtot,3),gzfir(ngtot,3) ! local variables integer is,ias,ld,i integer ig,ifg,nthd ! allocatable arrays complex(8), allocatable :: zfft(:) ! muffin-tin gradient ld=npmtmax*natmtot call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(zfft,is,i,ig,ifg) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) call gradzfmt(nrmt(is),nrmti(is),rlmt(:,-1,is),wcrmt(:,:,is),zfmt(:,ias),ld, & gzfmt(1,ias,1)) end do !$OMP END DO NOWAIT ! interstitial gradient !$OMP SINGLE allocate(zfft(ngtot)) zfft(1:ngtot)=zfir(1:ngtot) call zfftifc(3,ngridg,-1,zfft) do i=1,3 do ig=1,ngvec ifg=igfft(ig) gzfir(ifg,i)=vgc(i,ig)*zi*zfft(ifg) end do gzfir(igfft(ngvec+1:ngtot),i)=0.d0 call zfftifc(3,ngridg,1,gzfir(:,i)) end do deallocate(zfft) !$OMP END SINGLE !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/rfirctof.f900000644000000000000000000000013014760372376014374 xustar0029 mtime=1740764414.45035984 30 atime=1740764413.101352836 29 ctime=1740764414.45035984 elk-10.4.5/src/rfirctof.f900000644002504400250440000000255014760372376017122 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rfirctof ! !INTERFACE: subroutine rfirctof(rfirc,rfir) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! rfirc : real input function on coarse grid (in,real(ngtc)) ! rfir : real output function on fine grid (out,real(ngtot)) ! !DESCRIPTION: ! Converts a real function on a coarse grid given by sizes {\tt ngdgc} to a ! function on a fine grid given by {\tt ngridg}. This is done by first ! Fourier transforming {\tt rfirc} to $G$-space, zeroing the missing values ! and then transforming back to {\tt rfir}. ! ! !REVISION HISTORY: ! Created March 2020 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rfirc(ngtc) real(8), intent(out) :: rfir(ngtot) ! local variables integer ig,ifg ! automatic arrays complex(8) zfftc(ngtc) ! allocatable arrays complex(8), allocatable :: zfft(:) ! Fourier transform function on coarse grid to G-space zfftc(1:ngtc)=rfirc(1:ngtc) call zfftifc(3,ngdgc,-1,zfftc) ! Fourier transform to fine real-space grid allocate(zfft(nfgrz)) do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft(ifg)=zfftc(igfc(ig)) else zfft(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,rfir,zfft) deallocate(zfft) end subroutine !EOC elk-10.4.5/src/PaxHeaders/wfmtsv.f900000644000000000000000000000013214760372376014106 xustar0030 mtime=1740764414.451359845 30 atime=1740764413.103352847 30 ctime=1740764414.451359845 elk-10.4.5/src/wfmtsv.f900000644002504400250440000001125114760372376016630 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wfmtsv(tsh,lrstp,is,ias,nst,idx,ngp,apwalm,evecfv,evecsv,ld,wfmt) use modmain use modomp implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: lrstp,is,ias,nst,idx(*),ngp(nspnfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) integer, intent(in) :: ld complex(8), intent(out) :: wfmt(ld,nspinor,nst) ! local variables logical tasv integer io,ilo,ispn,jspn integer nr,nri,nro,iro integer l,lm,np,npi integer n,p,i,j,k,nthd complex(8) zq(2),z1 ! automatic arrays complex(8) x(nstfv,nspnfv),y(nlmwf(is),nspinor,nst) ! external functions complex(8), external :: zdotu iro=nrmti(is)+lrstp if (lrstp == 1) then nr=nrmt(is) nri=nrmti(is) np=npmt(is) npi=npmti(is) else nr=nrcmt(is) nri=nrcmti(is) np=npcmt(is) npi=npcmti(is) end if nro=nr-nri ! de-phasing factor for spin-spirals if (ssdph) then zq(1)=zqss(ias) zq(2)=conjg(zq(1)) end if ! check if all the second-variational wavefunctions should be calculated tasv=(idx(1) == 0) call holdthd(nst,nthd) !-----------------------! ! APW functions ! !-----------------------! !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(p,l,lm,io,ispn,jspn) & !$OMP PRIVATE(n,i,j,k,z1,ilo) & !$OMP NUM_THREADS(nthd) p=0 do l=0,lmaxo do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) p=p+1 if (tevecsv) then do jspn=1,nspnfv n=ngp(jspn) !$OMP DO SCHEDULE(DYNAMIC) do j=1,nstfv x(j,jspn)=zdotu(n,evecfv(:,j,jspn),1,apwalm(:,io,lm,ias,jspn),1) end do !$OMP END DO end do ! loop only over required states !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst ! index to state in evecsv if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=zdotu(nstfv,evecsv(1,k),1,x,1) if (spinpol) then jspn=jspnfv(2) y(p,2,j)=zdotu(nstfv,evecsv(nstfv+1,k),1,x(1,jspn),1) end if end do !$OMP END DO else !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=zdotu(ngp(1),evecfv(:,k,1),1,apwalm(:,io,lm,ias,1),1) end do !$OMP END DO end if end do end do end do !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst wfmt(1:np,1:nspinor,j)=0.d0 do ispn=1,nspinor p=0 do l=0,lmaxo do lm=l**2+1,(l+1)**2 i=npi+lm do io=1,apword(l,is) p=p+1 z1=y(p,ispn,j) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (ssdph) z1=z1*zq(ispn) if (l <= lmaxi) then call zfzrf(nri,z1,apwfr(1,1,io,l,ias),lmmaxi,wfmt(lm,ispn,j)) end if call zfzrf(nro,z1,apwfr(iro,1,io,l,ias),lmmaxo,wfmt(i,ispn,j)) end do end do end do end do end do !$OMP END DO !---------------------------------! ! local-orbital functions ! !---------------------------------! p=0 do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 p=p+1 i=idxlo(lm,ilo,ias) if (tevecsv) then do jspn=1,nspnfv n=ngp(jspn) x(1:nstfv,jspn)=evecfv(n+i,1:nstfv,jspn) end do !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=zdotu(nstfv,evecsv(1,k),1,x,1) if (spinpol) then jspn=jspnfv(2) y(p,2,j)=zdotu(nstfv,evecsv(nstfv+1,k),1,x(1,jspn),1) end if end do !$OMP END DO else do j=1,nst if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=evecfv(ngp(1)+i,k,1) end do end if end do end do !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst do ispn=1,nspinor p=0 do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 p=p+1 i=npi+lm z1=y(p,ispn,j) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (ssdph) z1=z1*zq(ispn) if (l <= lmaxi) then call zfzrf(nri,z1,lofr(1,1,ilo,ias),lmmaxi,wfmt(lm,ispn,j)) end if call zfzrf(nro,z1,lofr(iro,1,ilo,ias),lmmaxo,wfmt(i,ispn,j)) end do end do ! convert to spherical coordinates if required if (.not.tsh) call zbshtip(nr,nri,wfmt(:,ispn,j)) end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) return contains pure subroutine zfzrf(n,z,rf,ld,zf) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: z real(8), intent(in) :: rf(lrstp,n) integer, intent(in) :: ld complex(8), intent(inout) :: zf(ld,n) zf(1,1:n)=zf(1,1:n)+z*rf(1,1:n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/wfmtsv_sp.f900000644000000000000000000000013214760372376014610 xustar0030 mtime=1740764414.453359856 30 atime=1740764413.105352857 30 ctime=1740764414.453359856 elk-10.4.5/src/wfmtsv_sp.f900000644002504400250440000001112414760372376017331 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wfmtsv_sp(tsh,is,ias,nst,idx,ngp,apwalm,evecfv,evecsv,ld,wfmt) use modmain use modomp implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: is,ias,nst,idx(*),ngp(nspnfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) integer, intent(in) :: ld complex(4), intent(out) :: wfmt(ld,nspinor,nst) ! local variables logical tasv integer io,ilo,ispn,jspn integer nrc,nrci,nrco,iro integer l,lm,npc,npci integer n,p,i,j,k,nthd complex(8) zq(2),z1 ! automatic arrays complex(8) x(nstfv,nspnfv),y(nlmwf(is),nspinor,nst) ! external functions complex(8), external :: zdotu iro=nrmti(is)+lradstp nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci npc=npcmt(is) npci=npcmti(is) ! de-phasing factor for spin-spirals if (ssdph) then zq(1)=zqss(ias) zq(2)=conjg(zq(1)) end if ! check if all the second-variational wavefunctions should be calculated tasv=(idx(1) == 0) call holdthd(nst,nthd) !-----------------------! ! APW functions ! !-----------------------! !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(p,l,lm,io,ispn,jspn) & !$OMP PRIVATE(n,i,j,k,z1,ilo) & !$OMP NUM_THREADS(nthd) p=0 do l=0,lmaxo do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) p=p+1 if (tevecsv) then do jspn=1,nspnfv n=ngp(jspn) !$OMP DO SCHEDULE(DYNAMIC) do j=1,nstfv x(j,jspn)=zdotu(n,evecfv(:,j,jspn),1,apwalm(:,io,lm,ias,jspn),1) end do !$OMP END DO end do ! loop only over required states !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst ! index to state in evecsv if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=zdotu(nstfv,evecsv(1,k),1,x,1) if (spinpol) then jspn=jspnfv(2) y(p,2,j)=zdotu(nstfv,evecsv(nstfv+1,k),1,x(1,jspn),1) end if end do !$OMP END DO else !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=zdotu(ngp(1),evecfv(:,k,1),1,apwalm(:,io,lm,ias,1),1) end do !$OMP END DO end if end do end do end do !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst wfmt(1:npc,1:nspinor,j)=0.e0 do ispn=1,nspinor p=0 do l=0,lmaxo do lm=l**2+1,(l+1)**2 i=npci+lm do io=1,apword(l,is) p=p+1 z1=y(p,ispn,j) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (ssdph) z1=z1*zq(ispn) if (l <= lmaxi) then call cfzrf(nrci,z1,apwfr(1,1,io,l,ias),lmmaxi,wfmt(lm,ispn,j)) end if call cfzrf(nrco,z1,apwfr(iro,1,io,l,ias),lmmaxo,wfmt(i,ispn,j)) end do end do end do end do end do !$OMP END DO !---------------------------------! ! local-orbital functions ! !---------------------------------! p=0 do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 p=p+1 i=idxlo(lm,ilo,ias) if (tevecsv) then do jspn=1,nspnfv n=ngp(jspn) x(1:nstfv,jspn)=evecfv(n+i,1:nstfv,jspn) end do !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=zdotu(nstfv,evecsv(1,k),1,x,1) if (spinpol) then jspn=jspnfv(2) y(p,2,j)=zdotu(nstfv,evecsv(nstfv+1,k),1,x(1,jspn),1) end if end do !$OMP END DO else do j=1,nst if (tasv) then; k=j; else; k=idx(j); end if y(p,1,j)=evecfv(ngp(1)+i,k,1) end do end if end do end do !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst do ispn=1,nspinor p=0 do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 p=p+1 i=npci+lm z1=y(p,ispn,j) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (ssdph) z1=z1*zq(ispn) if (l <= lmaxi) then call cfzrf(nrci,z1,lofr(1,1,ilo,ias),lmmaxi,wfmt(lm,ispn,j)) end if call cfzrf(nrco,z1,lofr(iro,1,ilo,ias),lmmaxo,wfmt(i,ispn,j)) end do end do ! convert to spherical coordinates if required if (.not.tsh) call cbshtip(nrc,nrci,wfmt(:,ispn,j)) end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) return contains pure subroutine cfzrf(n,z,rf,ld,cf) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: z real(8), intent(in) :: rf(lradstp,n) integer, intent(in) :: ld complex(4), intent(inout) :: cf(ld,n) cf(1,1:n)=cf(1,1:n)+z*rf(1,1:n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/genwfsv.f900000644000000000000000000000013214760372376014237 xustar0030 mtime=1740764414.453359856 30 atime=1740764413.107352867 30 ctime=1740764414.453359856 elk-10.4.5/src/genwfsv.f900000644002504400250440000000602714760372376016766 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genwfsv ! !INTERFACE: subroutine genwfsv(tsh,tgp,nst,idx,ngridg_,igfft_,ngp,igpig,apwalm,evecfv, & evecsv,wfmt,ld,wfir) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! tsh : .true. if wfmt should be in spherical harmonic basis, otherwise ! in spherical coordinates (in,logical) ! tgp : .true. if wfir should be in G+p-space, otherwise in real-space ! (in,logical) ! nst : number of states to be calculated (in,integer) ! idx : index to states which are to be calculated; if idx(1)=0 then ! all states are calculated in the usual order (in,integer(*)) ! ngridg_ : G-vector grid sizes (in,integer(3)) ! igfft_ : map from G-vector index to FFT array (in,integer(*)) ! ngp : number of G+p-vectors (in,integer(nspnfv)) ! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax,nspnfv)) ! apwalm : APW matching coefficients ! (in,complex(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) ! evecfv : first-variational eigenvectors (in,complex(nmatmax,nstfv,nspnfv)) ! evecsv : second-variational eigenvectors (in,complex(nstsv,nstsv)) ! wfmt : muffin-tin part of the wavefunctions for every state in spherical ! coordinates (out,complex(npcmtmax,natmtot,nspinor,nst)) ! ld : leading dimension of wfir (in,integer) ! wfir : interstitial part of the wavefunctions for every state ! (out,complex(ld,nspinor,nst)) ! !DESCRIPTION: ! Calculates the second-variational spinor wavefunctions in both the ! muffin-tin and interstitial regions for every state of a particular ! $k$-point. A coarse radial mesh is assumed in the muffin-tins with angular ! momentum cut-off of {\tt lmaxo}. ! ! !REVISION HISTORY: ! Created November 2004 (Sharma) ! Updated for spin-spirals, June 2010 (JKD) ! Packed muffin-tins, April 2016 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tsh,tgp integer, intent(in) :: nst,idx(*),ngridg_(3),igfft_(*) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) complex(8), intent(out) :: wfmt(npcmtmax,natmtot,nspinor,nst) integer, intent(in) :: ld complex(8), intent(out) :: wfir(ld,nspinor,nst) ! local variables integer is,ias,ldmt,nthd if (nst < 1) return ! muffin-tin wavefunction ldmt=npcmtmax*natmtot call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call wfmtsv(tsh,lradstp,is,ias,nst,idx,ngp,apwalm,evecfv,evecsv,ldmt, & wfmt(1,ias,1,1)) end do !$OMP END PARALLEL DO call freethd(nthd) ! interstitial wavefunction call wfirsv(tgp,nst,idx,ngridg_,igfft_,ngp,igpig,evecfv,evecsv,ld,wfir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genwfsv_sp.f900000644000000000000000000000013214760372376014741 xustar0030 mtime=1740764414.455359866 30 atime=1740764413.108352873 30 ctime=1740764414.455359866 elk-10.4.5/src/genwfsv_sp.f900000644002504400250440000000242714760372376017470 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genwfsv_sp(tsh,tgp,nst,idx,ngridg_,igfft_,ngp,igpig,apwalm,evecfv, & evecsv,wfmt,ld,wfir) use modmain use modomp implicit none ! arguments logical, intent(in) :: tsh,tgp integer, intent(in) :: nst,idx(*),ngridg_(3),igfft_(*) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) complex(4), intent(out) :: wfmt(npcmtmax,natmtot,nspinor,nst) integer, intent(in) :: ld complex(4), intent(out) :: wfir(ld,nspinor,nst) ! local variables integer is,ias,ldmt,nthd if (nst < 1) return ! muffin-tin wavefunction ldmt=npcmtmax*natmtot call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call wfmtsv_sp(tsh,is,ias,nst,idx,ngp,apwalm,evecfv,evecsv,ldmt, & wfmt(1,ias,1,1)) end do !$OMP END PARALLEL DO call freethd(nthd) ! interstitial wavefunction call wfirsv_sp(tgp,nst,idx,ngridg_,igfft_,ngp,igpig,evecfv,evecsv,ld,wfir) end subroutine elk-10.4.5/src/PaxHeaders/rfinp.f900000644000000000000000000000013214760372376013676 xustar0030 mtime=1740764414.456359871 30 atime=1740764413.110352883 30 ctime=1740764414.456359871 elk-10.4.5/src/rfinp.f900000644002504400250440000000366614760372376016433 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rfinp ! !INTERFACE: real(8) function rfinp(rfmt1,rfir1,rfmt2,rfir2) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! rfmt1 : first function in real spherical harmonics for all muffin-tins ! (in,real(npmtmax,natmtot)) ! rfir1 : first real interstitial function in real-space (in,real(ngtot)) ! rfmt2 : second function in real spherical harmonics for all muffin-tins ! (in,real(npmtmax,natmtot)) ! rfir2 : second real interstitial function in real-space (in,real(ngtot)) ! !DESCRIPTION: ! Calculates the inner product of two real functions over the entire unit ! cell. The input muffin-tin functions should have angular momentum cut-off ! {\tt lmaxo}. In the interstitial region, the integrand is multiplied with ! the characteristic function, $\tilde{\Theta}({\bf r})$, to remove the ! contribution from the muffin-tin. See routines {\tt rfmtinp} and ! {\tt gencfun}. ! ! !REVISION HISTORY: ! Created July 2004 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rfmt1(npmtmax,natmtot),rfir1(ngtot) real(8), intent(in) :: rfmt2(npmtmax,natmtot),rfir2(ngtot) ! local variables integer is,ias,nthd real(8) t1 ! external functions real(8), external :: rfmtinp rfinp=0.d0 call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(is,t1) REDUCTION(+:rfinp) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ! muffin-tin contribution rfinp=rfinp+rfmtinp(nrmt(is),nrmti(is),wr2mt(:,is),rfmt1(:,ias),rfmt2(:,ias)) end do !$OMP END DO NOWAIT ! interstitial contribution !$OMP SINGLE t1=sum(rfir1(1:ngtot)*rfir2(1:ngtot)*cfunir(1:ngtot)) rfinp=rfinp+t1*omega/dble(ngtot) !$OMP END SINGLE !$OMP END PARALLEL call freethd(nthd) end function !EOC elk-10.4.5/src/PaxHeaders/elnes.f900000644000000000000000000000013214760372376013666 xustar0030 mtime=1740764414.457359876 30 atime=1740764413.112352893 30 ctime=1740764414.457359876 elk-10.4.5/src/elnes.f900000644002504400250440000000714214760372376016414 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine elnes use modmain use modomp use modtest implicit none ! local variables integer ik,jk,ikq,isym,nsk(3) integer ist,jst,iw,n,nthd real(8) vgqc(3),gqc real(8) vkql(3),v(3) real(8) q,wd,dw,w,t1 ! allocatable arrays real(8), allocatable :: jlgqr(:,:),ddcs(:) real(8), allocatable :: e(:,:,:),f(:,:,:) complex(8), allocatable :: ylmgq(:),sfacgq(:) complex(8), allocatable :: expmt(:,:),emat(:,:) ! initialise universal variables call init0 call init1 call init2 ! check q-vector is commensurate with k-point grid v(:)=dble(ngridk(:))*vecql(:) v(:)=abs(v(:)-nint(v(:))) if ((v(1) > epslat).or.(v(2) > epslat).or.(v(3) > epslat)) then write(*,*) write(*,'("Error(elnes): q-vector incommensurate with k-point grid")') write(*,'(" ngridk : ",3I6)') ngridk write(*,'(" vecql : ",3G18.10)') vecql write(*,*) stop end if ! read in the density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the second-variational eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! generate the phase factor function exp(iq.r) in the muffin-tins allocate(jlgqr(njcmax,nspecies)) allocate(ylmgq(lmmaxo),sfacgq(natmtot)) allocate(expmt(npcmtmax,natmtot)) call gengqf(1,vecqc,vgqc,gqc,jlgqr,ylmgq,sfacgq) call genexpmt(1,jlgqr,ylmgq,1,sfacgq,expmt) deallocate(jlgqr,ylmgq,sfacgq) allocate(e(nstsv,nstsv,nkptnr),f(nstsv,nstsv,nkptnr)) e(:,:,:)=0.d0 f(:,:,:)=0.d0 ! begin parallel loop over non-reduced k-points call holdthd(nkptnr,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(emat,jk,vkql,isym) & !$OMP PRIVATE(ikq,ist,jst,t1) & !$OMP NUM_THREADS(nthd) allocate(emat(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr !$OMP CRITICAL(elnes_) write(*,'("Info(elnes): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(elnes_) ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! k+q-vector in lattice coordinates vkql(:)=vkl(:,ik)+vecql(:) ! index to k+q-vector call findkpt(vkql,isym,ikq) ! compute < i,k+q | exp(iq.r) | j,k > matrix elements call genexpmat(vkl(:,ik),expmt,emat) ! add to the double differential scattering cross-section do jst=1,nstsv if (evalsv(jst,jk) < emaxelnes) then do ist=1,nstsv e(ist,jst,ik)=evalsv(ist,ikq)-evalsv(jst,jk) t1=dble(emat(ist,jst))**2+aimag(emat(ist,jst))**2 f(ist,jst,ik)=t1*occsv(jst,jk)*(occmax-occsv(ist,ikq)) end do end if end do end do !$OMP END DO deallocate(emat) !$OMP END PARALLEL call freethd(nthd) ! number of subdivisions used for interpolation nsk(:)=max(ngrkf/ngridk(:),1) n=nstsv*nstsv ! integrate over the Brillouin zone allocate(ddcs(nwplot)) call brzint(nswplot,ngridk,nsk,ivkiknr,nwplot,wplot,n,n,e,f,ddcs) q=sqrt(vecqc(1)**2+vecqc(2)**2+vecqc(3)**2) t1=2.d0/(omega*occmax) if (q > epslat) t1=t1/q**4 ddcs(:)=t1*ddcs(:) open(50,file='ELNES.OUT',form='FORMATTED') wd=wplot(2)-wplot(1) dw=wd/dble(nwplot) do iw=1,nwplot w=dw*dble(iw-1)+wplot(1) write(50,'(2G18.10)') w,ddcs(iw) end do close(50) write(*,*) write(*,'("Info(elnes):")') write(*,'(" ELNES double differential cross-section written to ELNES.OUT")') ! write ELNES distribution to test file call writetest(140,'ELNES cross-section',nv=nwplot,tol=1.d-2,rva=ddcs) deallocate(e,f,ddcs,expmt) end subroutine elk-10.4.5/src/PaxHeaders/axangsu2.f900000644000000000000000000000013214760372376014310 xustar0030 mtime=1740764414.458359881 30 atime=1740764413.114352904 30 ctime=1740764414.458359881 elk-10.4.5/src/axangsu2.f900000644002504400250440000000254614760372376017041 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: axangsu2 ! !INTERFACE: pure subroutine axangsu2(v,th,su2) ! !INPUT/OUTPUT PARAMETERS: ! v : rotation axis vector (in,real(3)) ! th : rotation angle (in,real) ! su2 : SU(2) representation of rotation (out,complex(2,2)) ! !DESCRIPTION: ! Finds the complex ${\rm SU}(2)$ representation of a rotation defined by an ! axis vector $\hat{\bf v}$ and angle $\theta$. The spinor rotation matrix is ! given explicitly by ! $$ R^{1/2}(\hat{\bf v},\theta)=I\cos\frac{\theta}{2} ! -i(\hat{\bf v}\cdot\vec{\sigma})\sin\frac{\theta}{2}. $$ ! ! !REVISION HISTORY: ! Created August 2007 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: v(3),th complex(8), intent(out) :: su2(2,2) ! local variables real(8) x,y,z,cs,sn,t1 x=v(1); y=v(2); z=v(3) t1=sqrt(x**2+y**2+z**2) ! return the identity matrix for a zero-length axis if (t1 < 1.d-8) then su2(1,1)=1.d0 su2(2,1)=0.d0 su2(1,2)=0.d0 su2(2,2)=1.d0 return end if ! normalise the vector t1=1.d0/t1 x=x*t1; y=y*t1; z=z*t1 cs=cos(0.5d0*th) sn=sin(0.5d0*th) su2(1,1)=cmplx(cs,-z*sn,8) su2(2,1)=cmplx(y*sn,-x*sn,8) su2(1,2)=cmplx(-y*sn,-x*sn,8) su2(2,2)=cmplx(cs,z*sn,8) end subroutine !EOC elk-10.4.5/src/PaxHeaders/gradzvcln.f900000644000000000000000000000013214760372376014552 xustar0030 mtime=1740764414.460359892 30 atime=1740764413.116352914 30 ctime=1740764414.460359892 elk-10.4.5/src/gradzvcln.f900000644002504400250440000000152314760372376017275 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gradzvcln(is,gzfmt) use modmain implicit none ! arguments integer, intent(in) :: is complex(8), intent(out) :: gzfmt(npmtmax,3) ! local variables integer nr,nri,iro,i0,i1 ! allocatable arrays complex(8), allocatable :: zvclmt(:) allocate(zvclmt(npmtmax)) nr=nrmt(is) nri=nrmti(is) iro=nri+1 ! convert nuclear Coulomb potential to complex spherical harmonics expansion zvclmt(1:npmt(is))=0.d0 i1=lmmaxi*(nri-1)+1 zvclmt(1:i1:lmmaxi)=vcln(1:nri,is) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zvclmt(i0:i1:lmmaxo)=vcln(iro:nr,is) ! compute the gradient of the potential call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),zvclmt,npmtmax,gzfmt) deallocate(zvclmt) end subroutine elk-10.4.5/src/PaxHeaders/gentpmae.f900000644000000000000000000000013214760372376014360 xustar0030 mtime=1740764414.461359897 30 atime=1740764413.117352919 30 ctime=1740764414.461359897 elk-10.4.5/src/gentpmae.f900000644002504400250440000000357214760372376017111 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gentpmae use modmain implicit none ! local variables integer na,n,i1,i2,i3,i integer isym,lspl real(8) v1(3),v2(3),t1 ! allocatable arrays real(8), allocatable :: vp(:,:) if (allocated(tpmae)) deallocate(tpmae) select case(npmae0) case(4:) ! distribute points evenly on a sphere npmae=npmae0 allocate(tpmae(2,npmae)) call sphcover(npmae,tpmae) case(-4:-1) ! use symmetry reduced cardinal directions na=abs(npmae0) n=(2*na+1)**3 allocate(vp(3,n)) npmae=0 do i1=-na,na v1(1)=dble(i1) do i2=-na,na v1(2)=dble(i2) do i3=-na,na v1(3)=dble(i3) if ((i1 == 0).and.(i2 == 0).and.(i3 == 0)) cycle do isym=1,nsymcrys lspl=lsplsymc(isym) v2(1:3)=symlat(1:3,1,lspl)*v1(1) & +symlat(1:3,2,lspl)*v1(2) & +symlat(1:3,3,lspl)*v1(3) do i=1,npmae t1=abs(vp(1,i)-v2(1))+abs(vp(2,i)-v2(2))+abs(vp(3,i)-v2(3)) if (t1 < epslat) goto 10 end do end do npmae=npmae+1 vp(1:3,npmae)=v1(1:3) 10 continue end do end do end do ! convert vectors to spherical coordinates allocate(tpmae(2,npmae)) do i=1,npmae call sphcrd(vp(:,i),t1,tpmae(:,i)) end do deallocate(vp) case(2) ! use x- and z-directions npmae=2 allocate(tpmae(2,npmae)) tpmae(1,1)=pi/2.d0 tpmae(2,1)=0.d0 tpmae(1,2)=0.d0 tpmae(2,2)=0.d0 case(3) ! use x-, y- and z-directions npmae=3 allocate(tpmae(2,npmae)) tpmae(1,1)=pi/2.d0 tpmae(2,1)=0.d0 tpmae(1,2)=pi/2.d0 tpmae(2,2)=pi/2.d0 tpmae(1,3)=0.d0 tpmae(2,3)=0.d0 case default write(*,*) write(*,'("Error(gentpmae): invalid npmae : ",I8)') npmae0 write(*,*) stop end select end subroutine elk-10.4.5/src/PaxHeaders/zfcmtwr.f900000644000000000000000000000013114760372376014253 xustar0030 mtime=1740764414.462359902 29 atime=1740764413.11935293 30 ctime=1740764414.462359902 elk-10.4.5/src/zfcmtwr.f900000644002504400250440000000134714760372376017003 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine zfcmtwr(nr,nri,wr,zfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(8), intent(inout) :: zfmt(*) ! local variables integer n,ir,i real(8) t1 i=1 if (lmaxi == 1) then do ir=1,nri zfmt(i:i+3)=(pi*wr(ir))*zfmt(i:i+3) i=i+4 end do else t1=fourpi/dble(lmmaxi) n=lmmaxi-1 do ir=1,nri zfmt(i:i+n)=(t1*wr(ir))*zfmt(i:i+n) i=i+lmmaxi end do end if t1=fourpi/dble(lmmaxo) n=lmmaxo-1 do ir=nri+1,nr zfmt(i:i+n)=(t1*wr(ir))*zfmt(i:i+n) i=i+lmmaxo end do end subroutine elk-10.4.5/src/PaxHeaders/cfcmtwr.f900000644000000000000000000000013114760372376014224 xustar0030 mtime=1740764414.463359907 29 atime=1740764413.12135294 30 ctime=1740764414.463359907 elk-10.4.5/src/cfcmtwr.f900000644002504400250440000000134714760372376016754 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine cfcmtwr(nr,nri,wr,cfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(4), intent(inout) :: cfmt(*) ! local variables integer n,ir,i real(8) t1 i=1 if (lmaxi == 1) then do ir=1,nri cfmt(i:i+3)=(pi*wr(ir))*cfmt(i:i+3) i=i+4 end do else t1=fourpi/dble(lmmaxi) n=lmmaxi-1 do ir=1,nri cfmt(i:i+n)=(t1*wr(ir))*cfmt(i:i+n) i=i+lmmaxi end do end if t1=fourpi/dble(lmmaxo) n=lmmaxo-1 do ir=nri+1,nr cfmt(i:i+n)=(t1*wr(ir))*cfmt(i:i+n) i=i+lmmaxo end do end subroutine elk-10.4.5/src/PaxHeaders/projsbf.f900000644000000000000000000000013214760372376014225 xustar0030 mtime=1740764414.464359912 30 atime=1740764413.123352951 30 ctime=1740764414.464359912 elk-10.4.5/src/projsbf.f900000644002504400250440000000421414760372376016750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine projsbf use modmain implicit none ! local variables integer idm,is,ias,np real(8) t1 ! allocatable arrays real(8), allocatable :: rfmt(:,:),rfir(:) real(8), allocatable :: grfmt(:,:,:),grfir(:,:) complex(8), allocatable :: zrhomt(:,:),zrhoir(:) complex(8), allocatable :: zvclmt(:,:),zvclir(:) allocate(rfmt(npmtmax,natmtot),rfir(ngtot)) allocate(grfmt(npmtmax,natmtot,3),grfir(ngtot,3)) allocate(zrhomt(npmtmax,natmtot),zrhoir(ngtot)) allocate(zvclmt(npmtmax,natmtot),zvclir(ngtot)) ! compute the divergence of B_xc rfmt(1:npmtmax,1:natmtot)=0.d0 rfir(1:ngtot)=0.d0 do idm=1,3 call gradrf(bxcmt(:,:,idm),bxcir(:,idm),grfmt,grfir) do ias=1,natmtot is=idxis(ias) np=npmt(is) rfmt(1:np,ias)=rfmt(1:np,ias)+grfmt(1:np,ias,idm) end do rfir(1:ngtot)=rfir(1:ngtot)+grfir(1:ngtot,idm) end do ! convert real muffin-tin divergence to complex spherical harmonic expansion do ias=1,natmtot is=idxis(ias) call rtozfmt(nrmt(is),nrmti(is),rfmt(:,ias),zrhomt(:,ias)) end do ! store real interstitial divergence in a complex array zrhoir(1:ngtot)=rfir(1:ngtot) ! solve the complex Poisson's equation call genzvclmt(nrmt,nrmti,nrmtmax,rlmt,wprmt,npmtmax,zrhomt,zvclmt) call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gc,gclg,ngvec, & jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir) ! convert complex muffin-tin potential to real spherical harmonic expansion do ias=1,natmtot is=idxis(ias) call ztorfmt(nrmt(is),nrmti(is),zvclmt(:,ias),rfmt(:,ias)) end do ! store complex interstitial potential in real array rfir(1:ngtot)=dble(zvclir(1:ngtot)) ! compute the gradient call gradrf(rfmt,rfir,grfmt,grfir) ! add gradient over 4π to existing B_xc t1=1.d0/fourpi do idm=1,3 do ias=1,natmtot is=idxis(ias) np=npmt(is) bxcmt(1:np,ias,idm)=bxcmt(1:np,ias,idm)+t1*grfmt(1:np,ias,idm) end do end do bxcir(1:ngtot,1:3)=bxcir(1:ngtot,1:3)+t1*grfir(1:ngtot,1:3) deallocate(rfmt,rfir,grfmt,grfir) deallocate(zrhomt,zrhoir,zvclmt,zvclir) end subroutine elk-10.4.5/src/PaxHeaders/timesec.f900000644000000000000000000000013214760372376014211 xustar0030 mtime=1740764414.465359918 30 atime=1740764413.124352956 30 ctime=1740764414.465359918 elk-10.4.5/src/timesec.f900000644002504400250440000000122214760372376016730 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: timesec ! !INTERFACE: subroutine timesec(ts) ! !INPUT/OUTPUT PARAMETERS: ! ts : system time in seconds (out,real) ! !DESCRIPTION: ! Outputs the system time in seconds. ! ! !REVISION HISTORY: ! Created September 2010 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(out) :: ts ! local variables integer count,count_rate call system_clock(count=count,count_rate=count_rate) ts=dble(count)/dble(count_rate) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ztorfmt.f900000644000000000000000000000013214760372376014265 xustar0030 mtime=1740764414.467359928 30 atime=1740764413.126352966 30 ctime=1740764414.467359928 elk-10.4.5/src/ztorfmt.f900000644002504400250440000000431514760372376017012 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine ztorfmt(nr,nri,zfmt,rfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(8), intent(in) :: zfmt(*) real(8), intent(out) :: rfmt(*) ! local variables integer i call ztorflmn(lmaxi,nri,lmmaxi,zfmt,rfmt) i=lmmaxi*nri+1 call ztorflmn(lmaxo,nr-nri,lmmaxo,zfmt(i),rfmt(i)) return contains !BOP ! !ROUTINE: ztorflmn ! !INTERFACE: pure subroutine ztorflmn(lmax,n,ld,zflm,rflm) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum angular momentum (in,integer) ! n : number of functions to convert (in,integer) ! ld : leading dimension (in,integer) ! zflm : coefficients of complex spherical harmonic expansion ! (in,complex(ld,n)) ! rflm : coefficients of real spherical harmonic expansion (out,real(ld,n)) ! !DESCRIPTION: ! Converts a real function, $z_{lm}$, expanded in terms of complex spherical ! harmonics into a real spherical harmonic expansion, $r_{lm}$: ! $$ r_{lm}=\begin{cases} ! \frac{1}{\sqrt{2}}{\rm Re}(z_{lm}+(-1)^m z_{l-m}) & m>0 \\ ! \frac{1}{\sqrt{2}}{\rm Im}(-z_{lm}+(-1)^m z_{l-m}) & m<0 \\ ! {\rm Re}(z_{lm}) & m=0 ! \end{cases} $$ ! See routine {\tt genrlm}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax,n,ld complex(8), intent(in) :: zflm(ld,n) real(8), intent(out) :: rflm(ld,n) ! local variables integer l,m,lm1,lm2 ! real constant 1/sqrt(2) real(8), parameter :: c1=0.7071067811865475244d0 lm1=0 do l=0,lmax lm2=lm1+2*(l+1) do m=-l,-1 lm1=lm1+1 lm2=lm2-1 if (mod(m,2) /= 0) then rflm(lm1,1:n)=-c1*(aimag(zflm(lm1,1:n))+aimag(zflm(lm2,1:n))) else rflm(lm1,1:n)=c1*(aimag(zflm(lm2,1:n))-aimag(zflm(lm1,1:n))) end if end do lm1=lm1+1 lm2=lm2-1 rflm(lm1,1:n)=dble(zflm(lm1,1:n)) do m=1,l lm1=lm1+1 lm2=lm2-1 if (mod(m,2) /= 0) then rflm(lm1,1:n)=c1*(dble(zflm(lm1,1:n))-dble(zflm(lm2,1:n))) else rflm(lm1,1:n)=c1*(dble(zflm(lm1,1:n))+dble(zflm(lm2,1:n))) end if end do end do end subroutine !EOC end subroutine elk-10.4.5/src/PaxHeaders/zfmtctof.f900000644000000000000000000000013214760372376014414 xustar0030 mtime=1740764414.468359933 30 atime=1740764413.128352976 30 ctime=1740764414.468359933 elk-10.4.5/src/zfmtctof.f900000644002504400250440000000435714760372376017147 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine zfmtctof(zfmt) use modmain use modomp implicit none ! arguments complex(8), intent(inout) :: zfmt(npmtmax,natmtot) ! local variables integer is,ias,lm integer nr,nri,nro,iro integer nrc,nrci,nrco,irco integer i0,i1,nthd ! automatic arrays real(8) fi1(nrcmtmax),fi2(nrcmtmax) real(8) fo1(nrmtmax),fo2(nrmtmax) complex(8) zfmt1(npcmtmax) if (lradstp == 1) return call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(zfmt1,fi1,fi2,fo1,fo2,is) & !$OMP PRIVATE(nr,nri,nro,iro) & !$OMP PRIVATE(nrc,nrci,nrco,irco) & !$OMP PRIVATE(lm,i0,i1) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) nro=nr-nri iro=nri+1 nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci irco=nrci+1 ! copy the input function zfmt1(1:npcmt(is))=zfmt(1:npcmt(is),ias) ! interpolate up to lmaxi over entire muffin-tin do lm=1,lmmaxi i1=lmmaxi*(nrci-1)+lm fi1(1:nrci)=dble(zfmt1(lm:i1:lmmaxi)) fi2(1:nrci)=aimag(zfmt1(lm:i1:lmmaxi)) i0=i1+lmmaxi i1=lmmaxo*(nrc-irco)+i0 fi1(irco:nrc)=dble(zfmt1(i0:i1:lmmaxo)) fi2(irco:nrc)=aimag(zfmt1(i0:i1:lmmaxo)) call rfinterp(nrc,rcmt(:,is),wcrcmt(:,:,is),fi1,nr,rlmt(:,1,is),fo1) call rfinterp(nrc,rcmt(:,is),wcrcmt(:,:,is),fi2,nr,rlmt(:,1,is),fo2) i1=lmmaxi*(nri-1)+lm zfmt(lm:i1:lmmaxi,ias)=cmplx(fo1(1:nri),fo2(1:nri),8) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zfmt(i0:i1:lmmaxo,ias)=cmplx(fo1(iro:nr),fo2(iro:nr),8) end do ! interpolate up to lmaxo on outer part of muffin-tin do lm=lmmaxi+1,lmmaxo i0=lmmaxi*nrci+lm i1=lmmaxo*(nrc-irco)+i0 fi1(irco:nrc)=dble(zfmt1(i0:i1:lmmaxo)) fi2(irco:nrc)=aimag(zfmt1(i0:i1:lmmaxo)) call rfinterp(nrco,rcmt(irco,is),wcrcmt(:,irco,is),fi1(irco),nro, & rsp(iro,is),fo1(iro)) call rfinterp(nrco,rcmt(irco,is),wcrcmt(:,irco,is),fi2(irco),nro, & rsp(iro,is),fo2(iro)) i0=lmmaxi*nri+lm i1=lmmaxo*(nr-iro)+i0 zfmt(i0:i1:lmmaxo,ias)=cmplx(fo1(iro:nr),fo2(iro:nr),8) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/gaunt.f900000644000000000000000000000013214760372376013676 xustar0030 mtime=1740764414.469359939 30 atime=1740764413.129352982 30 ctime=1740764414.469359939 elk-10.4.5/src/gaunt.f900000644002504400250440000000407314760372376016424 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gaunt ! !INTERFACE: real(8) function gaunt(l1,l2,l3,m1,m2,m3) ! !INPUT/OUTPUT PARAMETERS: ! l1, l2, l3 : angular momentum quantum numbers (in,integer) ! m1, m2, m3 : magnetic quantum numbers (in,integer) ! !DESCRIPTION: ! Returns the Gaunt coefficient given by ! $$ \langle Y^{l_1}_{m_1}|Y^{l_2}_{m_2}|Y^{l_3}_{m_3} \rangle ! = (-1)^{m_1}\left[\frac{(2l_1+1)(2l_2+1)(2l_3+1)}{4\pi} \right] ! ^{\frac{1}{2}} ! \begin{pmatrix} l_1 & l_2 & l_3 \\ 0 & 0 & 0 \end{pmatrix} ! \begin{pmatrix} l_1 & l_2 & l_3 \\ -m_1 & m_2 & m_3 \end{pmatrix}. $$ ! Suitable for $l_i$ less than 50. ! ! !REVISION HISTORY: ! Created November 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: l1,l2,l3 integer, intent(in) :: m1,m2,m3 ! local variables integer j,j1,j2,j3,jh real(8) t1 ! real constant 1/sqrt(4*pi) real(8), parameter :: c1=0.28209479177387814347d0 ! external functions real(8), external :: wigner3j,factn,factr if ((l1 < 0).or.(l2 < 0).or.(l3 < 0).or.(abs(m1) > l1).or.(abs(m2) > l2) & .or.(abs(m3) > l3)) then write(*,*) write(*,'("Error(gaunt): non-physical arguments :")') write(*,'("l1 = ",I8," l2 = ",I8," l3 = ",I8)') l1,l2,l3 write(*,'("m1 = ",I8," m2 = ",I8," m3 = ",I8)') m1,m2,m3 write(*,*) stop end if if ((l1 > 50).or.(l2 > 50).or.(l3 > 50)) then write(*,*) write(*,'("Error(gaunt): angular momenta out of range : ",3I8)') l1,l2,l3 write(*,*) stop end if if (m1-m2-m3 /= 0) then gaunt=0.d0 return end if j1=l2-l1+l3 j2=l1-l2+l3 j3=l1+l2-l3 if ((j1 < 0).or.(j2 < 0).or.(j3 < 0)) then gaunt=0.d0 return end if j=l1+l2+l3 if (mod(j,2) /= 0) then gaunt=0.d0 return end if jh=j/2 t1=sqrt(dble((2*l1+1)*(2*l2+1)*(2*l3+1))*factr(j1,j+1)*factn(j2)*factn(j3)) t1=t1*factr(jh,jh-l1)/(factn(jh-l2)*factn(jh-l3)) gaunt=t1*c1*wigner3j(l1,l2,l3,-m1,m2,m3) if (mod(m1+jh,2) /= 0) gaunt=-gaunt end function !EOC elk-10.4.5/src/PaxHeaders/potxcmt.f900000644000000000000000000000013214760372376014256 xustar0030 mtime=1740764414.470359944 30 atime=1740764413.131352992 30 ctime=1740764414.470359944 elk-10.4.5/src/potxcmt.f900000644002504400250440000002612614760372376017007 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potxcmt(tsh,ias,xctype_,rhomt_,magmt_,taumt_,exmt_,ecmt_,vxcmt_, & bxcmt_,wxcmt_) use modmain use modxcifc implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: ias,xctype_(3) real(8), intent(in) :: rhomt_(npmtmax,natmtot),magmt_(npmtmax,natmtot,ndmag) real(8), intent(in) :: taumt_(npmtmax,natmtot,nspinor) real(8), intent(out) :: exmt_(npmtmax,natmtot),ecmt_(npmtmax,natmtot) real(8), intent(out) :: vxcmt_(npmtmax,natmtot),bxcmt_(npmtmax,natmtot,ndmag) real(8), intent(out) :: wxcmt_(npmtmax,natmtot) ! local variables integer ispn,idm,is integer nr,nri,n,i real(8) t0,t1,t2,t3,t4 ! allocatable arrays real(8), allocatable :: rho(:),rhoup(:),rhodn(:) real(8), allocatable :: gvrho(:,:),gvup(:,:),gvdn(:,:) real(8), allocatable :: grho(:),gup(:),gdn(:) real(8), allocatable :: g2rho(:),g2up(:),g2dn(:) real(8), allocatable :: g3rho(:),g3up(:),g3dn(:) real(8), allocatable :: grho2(:),gup2(:),gdn2(:),gupdn(:) real(8), allocatable :: ex(:),ec(:),vxc(:) real(8), allocatable :: vx(:),vxup(:),vxdn(:) real(8), allocatable :: vc(:),vcup(:),vcdn(:) real(8), allocatable :: mag(:,:),bxc(:,:),tau(:,:) real(8), allocatable :: dxdgr2(:),dxdgu2(:),dxdgd2(:),dxdgud(:) real(8), allocatable :: dcdgr2(:),dcdgu2(:),dcdgd2(:),dcdgud(:) real(8), allocatable :: dxdg2r(:),dxdg2u(:),dxdg2d(:) real(8), allocatable :: dcdg2r(:),dcdg2u(:),dcdg2d(:) real(8), allocatable :: dtdr(:),dtdru(:),dtdrd(:) real(8), allocatable :: wx(:),wxup(:),wxdn(:) real(8), allocatable :: wc(:),wcup(:),wcdn(:) is=idxis(ias) n=npmt(is) ! allocate local arrays allocate(rho(n),ex(n),ec(n),vxc(n)) if (any(xcgrad == [3,4,5])) allocate(tau(n,nspinor)) if (spinpol) then allocate(mag(n,3),bxc(n,3)) end if if (spinpol) then allocate(rhoup(n),rhodn(n)) allocate(vxup(n),vxdn(n),vcup(n),vcdn(n)) if (xcgrad == 1) then allocate(grho(n),gup(n),gdn(n)) allocate(g2up(n),g2dn(n)) allocate(g3rho(n),g3up(n),g3dn(n)) else if (xcgrad == 2) then allocate(g2up(n),g2dn(n)) allocate(gvup(n,3),gvdn(n,3)) allocate(gup2(n),gdn2(n),gupdn(n)) allocate(dxdgu2(n),dxdgd2(n),dxdgud(n)) allocate(dcdgu2(n),dcdgd2(n),dcdgud(n)) else if (any(xcgrad == [3,4,5])) then allocate(g2up(n),g2dn(n)) allocate(gvup(n,3),gvdn(n,3)) allocate(gup2(n),gdn2(n),gupdn(n)) allocate(dxdgu2(n),dxdgd2(n),dxdgud(n)) allocate(dcdgu2(n),dcdgd2(n),dcdgud(n)) allocate(dxdg2u(n),dxdg2d(n)) allocate(dcdg2u(n),dcdg2d(n)) allocate(dtdru(n),dtdrd(n)) allocate(wxup(n),wxdn(n),wcup(n),wcdn(n)) end if else allocate(vx(n),vc(n)) if (xcgrad == 1) then allocate(grho(n),g2rho(n),g3rho(n)) else if (xcgrad == 2) then allocate(g2rho(n),gvrho(n,3),grho2(n)) allocate(dxdgr2(n),dcdgr2(n)) else if (any(xcgrad == [3,4,5])) then allocate(g2rho(n),gvrho(n,3),grho2(n)) allocate(dxdgr2(n),dcdgr2(n)) allocate(dxdg2r(n),dcdg2r(n)) allocate(dtdr(n),wx(n),wc(n)) end if end if nr=nrmt(is) nri=nrmti(is) if (tsh) then ! convert the density to spherical coordinates call rbsht(nr,nri,rhomt_(:,ias),rho) else rho(1:n)=rhomt_(1:n,ias) end if ! convert tau to spherical coordinates if required if (any(xcgrad == [3,4,5])) then do ispn=1,nspinor if (tsh) then call rbsht(nr,nri,taumt_(:,ias,ispn),tau(:,ispn)) else tau(1:n,ispn)=taumt_(1:n,ias,ispn) end if end do end if if (spinpol) then !------------------------! ! spin-polarised ! !------------------------! ! magnetisation in spherical coordinates do idm=1,ndmag if (tsh) then call rbsht(nr,nri,magmt_(:,ias,idm),mag(:,idm)) else mag(1:n,idm)=magmt_(1:n,ias,idm) end if end do ! use scaled spin exchange-correlation if required if (tssxc) mag(1:n,1:ndmag)=mag(1:n,1:ndmag)*sxcscf if (ncmag) then ! non-collinear (use Kubler's trick) if (xcgrad == 0) then ! LSDA do i=1,n ! compute rhoup=(rho+|m|)/2 and rhodn=(rho-|m|)/2 t0=rho(i) t1=sqrt(mag(i,1)**2+mag(i,2)**2+mag(i,3)**2) rhoup(i)=0.5d0*(t0+t1) rhodn(i)=0.5d0*(t0-t1) end do else ! functionals which require gradients do i=1,n t0=rho(i) t1=sqrt(mag(i,1)**2+mag(i,2)**2+mag(i,3)**2+dncgga) rhoup(i)=0.5d0*(t0+t1) rhodn(i)=0.5d0*(t0-t1) end do end if else ! collinear do i=1,n ! compute rhoup=(rho+m_z)/2 and rhodn=(rho-m_z)/2 t0=rho(i) t1=mag(i,1) rhoup(i)=0.5d0*(t0+t1) rhodn(i)=0.5d0*(t0-t1) end do end if ! call the exchange-correlation interface routine if (xcgrad < 1) then call xcifc(xctype_,n,tempa=swidth,rhoup=rhoup,rhodn=rhodn,ex=ex,ec=ec, & vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn) else if (xcgrad == 1) then call ggamt_sp_1(is,n,rhoup,rhodn,grho,gup,gdn,g2up,g2dn,g3rho,g3up,g3dn) call xcifc(xctype_,n,rhoup=rhoup,rhodn=rhodn,grho=grho,gup=gup,gdn=gdn, & g2up=g2up,g2dn=g2dn,g3rho=g3rho,g3up=g3up,g3dn=g3dn,ex=ex,ec=ec,vxup=vxup,& vxdn=vxdn,vcup=vcup,vcdn=vcdn) else if (xcgrad == 2) then call ggamt_sp_2a(is,n,rhoup,rhodn,g2up,g2dn,gvup,gvdn,gup2,gdn2,gupdn) call xcifc(xctype_,n,rhoup=rhoup,rhodn=rhodn,gup2=gup2,gdn2=gdn2, & gupdn=gupdn,ex=ex,ec=ec,vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn, & dxdgu2=dxdgu2,dxdgd2=dxdgd2,dxdgud=dxdgud,dcdgu2=dcdgu2,dcdgd2=dcdgd2, & dcdgud=dcdgud) call ggamt_sp_2b(is,n,g2up,g2dn,gvup,gvdn,vxup,vxdn,vcup,vcdn,dxdgu2, & dxdgd2,dxdgud,dcdgu2,dcdgd2,dcdgud) else if (any(xcgrad == [3,4,5])) then call ggamt_sp_2a(is,n,rhoup,rhodn,g2up,g2dn,gvup,gvdn,gup2,gdn2,gupdn) ! enforce the von Weizsacker lower bound call k_vwlb(n,rhoup,gup2,tau(:,1)) call k_vwlb(n,rhodn,gdn2,tau(:,2)) call xcifc(xctype_,n,rhoup=rhoup,rhodn=rhodn,g2up=g2up,g2dn=g2dn,gup2=gup2,& gdn2=gdn2,gupdn=gupdn,tauup=tau(:,1),taudn=tau(:,2),ex=ex,ec=ec,vxup=vxup,& vxdn=vxdn,vcup=vcup,vcdn=vcdn,dxdgu2=dxdgu2,dxdgd2=dxdgd2,dxdgud=dxdgud, & dcdgu2=dcdgu2,dcdgd2=dcdgd2,dcdgud=dcdgud,dxdg2u=dxdg2u,dxdg2d=dxdg2d, & dcdg2u=dcdg2u,dcdg2d=dcdg2d,wxup=wxup,wxdn=wxdn,wcup=wcup,wcdn=wcdn) call ggamt_sp_2b(is,n,g2up,g2dn,gvup,gvdn,vxup,vxdn,vcup,vcdn,dxdgu2, & dxdgd2,dxdgud,dcdgu2,dcdgd2,dcdgud) ! determine δτ(r')/δρ(r) using an approximate kinetic energy functional if (xcgrad /= 3) then call xcifc(ktype,n,rhoup=rhoup,rhodn=rhodn,g2up=g2up,g2dn=g2dn,gup2=gup2,& gdn2=gdn2,tauup=tau(:,1),taudn=tau(:,2),dtdru=dtdru,dtdrd=dtdrd, & dtdgu2=dxdgu2,dtdgd2=dxdgd2,dtdg2u=dxdg2u,dtdg2d=dxdg2d,wxup=dcdgu2, & wxdn=dcdgd2) call ggamt_4(is,n,gvup,vxup,vcup,wxup,wcup,dtdru,dxdgu2) call ggamt_4(is,n,gvdn,vxdn,vcdn,wxdn,wcdn,dtdrd,dxdgd2) if (kgrad == 3) then call ggamt_3(is,n,vxup,vcup,wxup,wcup,dxdg2u) call ggamt_3(is,n,vxdn,vcdn,wxdn,wcdn,dxdg2d) end if end if wxcmt_(1:n,ias)=0.5d0*(wxup(1:n)+wxdn(1:n)+wcup(1:n)+wcdn(1:n)) if (tsh) call rfshtip(nr,nri,wxcmt_(:,ias)) end if ! hybrid functionals if (hybrid) then t1=1.d0-hybridc ! scale exchange part of energy ex(1:n)=t1*ex(1:n) ! scale exchange part of potential vxup(1:n)=t1*vxup(1:n) vxdn(1:n)=t1*vxdn(1:n) end if if (ncmag) then ! non-collinear: locally spin rotate the exchange-correlation potential do i=1,n t1=vxup(i)+vcup(i) t2=vxdn(i)+vcdn(i) vxc(i)=0.5d0*(t1+t2) ! determine the exchange-correlation magnetic field t3=0.5d0*(t1-t2) ! |m| = rhoup - rhodn t4=rhoup(i)-rhodn(i) if (abs(t4) > 1.d-8) t4=t3/t4 bxc(i,1:3)=mag(i,1:3)*t4 end do else ! collinear do i=1,n t1=vxup(i)+vcup(i) t2=vxdn(i)+vcdn(i) vxc(i)=0.5d0*(t1+t2) bxc(i,1)=0.5d0*(t1-t2) end do end if ! scale B_xc if required if (tssxc) bxc(1:n,1:ndmag)=bxc(1:n,1:ndmag)*sxcscf do idm=1,ndmag if (tsh) then ! convert field to spherical harmonics call rfsht(nr,nri,bxc(:,idm),bxcmt_(:,ias,idm)) else bxcmt_(1:n,ias,idm)=bxc(1:n,idm) end if end do else !--------------------------! ! spin-unpolarised ! !--------------------------! if (xcgrad < 1) then call xcifc(xctype_,n,tempa=swidth,rho=rho,ex=ex,ec=ec,vx=vx,vc=vc) else if (xcgrad == 1) then call ggamt_1(tsh,is,n,rhomt_(:,ias),grho,g2rho,g3rho) call xcifc(xctype_,n,rho=rho,grho=grho,g2rho=g2rho,g3rho=g3rho,ex=ex,ec=ec,& vx=vx,vc=vc) else if (xcgrad == 2) then call ggamt_2a(tsh,is,n,rhomt_(:,ias),g2rho,gvrho,grho2) call xcifc(xctype_,n,rho=rho,grho2=grho2,ex=ex,ec=ec,vx=vx,vc=vc, & dxdgr2=dxdgr2,dcdgr2=dcdgr2) call ggamt_2b(is,n,g2rho,gvrho,vx,vc,dxdgr2,dcdgr2) else if (any(xcgrad == [3,4,5])) then call ggamt_2a(tsh,is,n,rhomt_(:,ias),g2rho,gvrho,grho2) ! enforce the von Weizsacker lower bound call k_vwlb(n,rho,grho2,tau) call xcifc(xctype_,n,rho=rho,g2rho=g2rho,grho2=grho2,tau=tau,ex=ex,ec=ec, & vx=vx,vc=vc,dxdgr2=dxdgr2,dcdgr2=dcdgr2,dxdg2r=dxdg2r,dcdg2r=dcdg2r,wx=wx,& wc=wc) call ggamt_2b(is,n,g2rho,gvrho,vx,vc,dxdgr2,dcdgr2) ! determine δτ(r')/δρ(r) using an approximate kinetic energy functional if (xcgrad /= 3) then call xcifc(ktype,n,rho=rho,g2rho=g2rho,grho2=grho2,tau=tau,dtdr=dtdr, & dtdgr2=dxdgr2,dtdg2r=dxdg2r,wx=dcdgr2) call ggamt_4(is,n,gvrho,vx,vc,wx,wc,dtdr,dxdgr2) if (kgrad == 3) then call ggamt_3(is,n,vx,vc,wx,wc,dxdg2r) end if end if wxcmt_(1:n,ias)=wx(1:n)+wc(1:n) if (tsh) call rfshtip(nr,nri,wxcmt_(:,ias)) end if ! hybrid functionals if (hybrid) then t1=1.d0-hybridc ! scale exchange part of energy ex(1:n)=t1*ex(1:n) ! scale exchange part of potential vxc(1:n)=t1*vx(1:n)+vc(1:n) else vxc(1:n)=vx(1:n)+vc(1:n) end if end if if (tsh) then ! convert exchange and correlation energy densities to spherical harmonics call rfsht(nr,nri,ex,exmt_(:,ias)) call rfsht(nr,nri,ec,ecmt_(:,ias)) ! convert exchange-correlation potential to spherical harmonics call rfsht(nr,nri,vxc,vxcmt_(:,ias)) else exmt_(1:n,ias)=ex(1:n) ecmt_(1:n,ias)=ec(1:n) vxcmt_(1:n,ias)=vxc(1:n) end if deallocate(rho,ex,ec,vxc) if (any(xcgrad == [3,4,5])) deallocate(tau) if (spinpol) then deallocate(mag,bxc) deallocate(rhoup,rhodn,vxup,vxdn,vcup,vcdn) if (xcgrad == 1) then deallocate(grho,gup,gdn,g2up,g2dn,g3rho,g3up,g3dn) else if (xcgrad == 2) then deallocate(g2up,g2dn) deallocate(gvup,gvdn) deallocate(gup2,gdn2,gupdn) deallocate(dxdgu2,dxdgd2,dxdgud) deallocate(dcdgu2,dcdgd2,dcdgud) else if (any(xcgrad == [3,4,5])) then deallocate(g2up,g2dn) deallocate(gvup,gvdn) deallocate(gup2,gdn2,gupdn) deallocate(dxdgu2,dxdgd2,dxdgud) deallocate(dcdgu2,dcdgd2,dcdgud) deallocate(dxdg2u,dxdg2d) deallocate(dcdg2u,dcdg2d) deallocate(dtdru,dtdrd) deallocate(wxup,wxdn,wcup,wcdn) end if else deallocate(vx,vc) if (xcgrad == 1) then deallocate(grho,g2rho,g3rho) else if (xcgrad == 2) then deallocate(g2rho,gvrho,grho2) deallocate(dxdgr2,dcdgr2) else if (any(xcgrad == [3,4,5])) then deallocate(g2rho,gvrho,grho2) deallocate(dxdgr2,dcdgr2,dxdg2r,dcdg2r) deallocate(dtdr,wx,wc) end if end if end subroutine elk-10.4.5/src/PaxHeaders/sdelta_mp.f900000644000000000000000000000013214760372376014530 xustar0030 mtime=1740764414.472359954 30 atime=1740764413.134353008 30 ctime=1740764414.472359954 elk-10.4.5/src/sdelta_mp.f900000644002504400250440000000335614760372376017261 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sdelta_mp ! !INTERFACE: real(8) function sdelta_mp(n,x) ! !INPUT/OUTPUT PARAMETERS: ! n : order (in,integer) ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the smooth approximation to the Dirac delta function of order $N$ ! given by Methfessel and Paxton, {\it Phys. Rev. B} {\bf 40}, 3616 (1989), ! $$ \tilde\delta(x)=\sum_{i=0}^N \frac{(-1)^i}{i!4^n\sqrt\pi} H_{2i}(x) ! e^{-x^2},$$ ! where $H_j$ is the $j$th-order Hermite polynomial. This function has the ! property ! $$ \int_{-\infty}^{\infty}\tilde\delta(x)P(x)=P(0), $$ ! where $P(x)$ is any polynomial of degree $2N+1$ or less. The case $N=0$ ! corresponds to Gaussian smearing. This procedure is numerically stable ! and accurate to near machine precision for $N\le 10$. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x ! local variables integer i real(8), parameter :: sqpi=1.7724538509055160273d0 real(8) sm,t0,t1 ! external functions real(8), external :: factn,hermite if (n == 0) then sdelta_mp=exp(-x**2)/sqpi return end if if (n < 0) then write(*,*) write(*,'("Error(sdelta_mp): n < 0 : ",I8)') n write(*,*) stop end if if (n > 10) then write(*,*) write(*,'("Error(sdelta_mp): n out of range : ",I8)') n write(*,*) stop end if if (abs(x) > 12.d0) then sdelta_mp=0.d0 return end if t0=exp(-x**2)/sqpi sm=t0 do i=1,n t1=t0/(factn(i)*dble(4**i)) if (mod(i,2) /= 0) t1=-t1 sm=sm+t1*hermite(2*i,x) end do sdelta_mp=sm end function !EOC elk-10.4.5/src/PaxHeaders/stheta_mp.f900000644000000000000000000000013214760372376014544 xustar0030 mtime=1740764414.473359959 30 atime=1740764413.135353013 30 ctime=1740764414.473359959 elk-10.4.5/src/stheta_mp.f900000644002504400250440000000335214760372376017271 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: stheta_mp ! !INTERFACE: real(8) function stheta_mp(n,x) ! !INPUT/OUTPUT PARAMETERS: ! n : order (in,integer) ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the smooth approximation to the Heaviside step function of order ! $N$ given by Methfessel and Paxton, {\it Phys. Rev. B} {\bf 40}, 3616 ! (1989), ! $$ \tilde\Theta(x)=1-S_N(x) $$ ! where ! \begin{align*} ! S_N(x)&=S_0(x)+\sum_{i=1}^N \frac{(-1)^i}{i!4^n\sqrt\pi} H_{2i-1}(x) ! e^{-x^2},\\ ! S_0(x)&=\frac{1}{2}(1-{\rm erf}(x)) ! \end{align*} ! and $H_j$ is the $j$th-order Hermite polynomial. This procedure is ! numerically stable and accurate to near machine precision for $N\le 10$. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x ! local variables integer i real(8), parameter :: sqpi=1.7724538509055160273d0 real(8) sm,t0,t1 ! external functions real(8), external :: factn,hermite,erf if (n == 0) then stheta_mp=0.5d0*(1.d0+erf(x)) return end if if (n < 0) then write(*,*) write(*,'("Error(stheta_mp): n < 0 : ",I8)') n write(*,*) stop end if if (n > 10) then write(*,*) write(*,'("Error(stheta_mp): n out of range : ",I8)') n write(*,*) stop end if if (x < -12.d0) then stheta_mp=0.d0 return end if if (x > 12.d0) then stheta_mp=1.d0 return end if t0=-exp(-x**2)/sqpi sm=0.5d0*(1.d0+erf(x)) do i=1,n t1=t0/(factn(i)*dble(4**i)) if (mod(i,2) /= 0) t1=-t1 sm=sm+t1*hermite(2*i-1,x) end do stheta_mp=sm end function !EOC elk-10.4.5/src/PaxHeaders/sdelta_fd.f900000644000000000000000000000013214760372376014505 xustar0030 mtime=1740764414.474359964 30 atime=1740764413.137353023 30 ctime=1740764414.474359964 elk-10.4.5/src/sdelta_fd.f900000644002504400250440000000135214760372376017230 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sdelta_fd ! !INTERFACE: elemental real(8) function sdelta_fd(x) ! !INPUT/OUTPUT PARAMETERS: ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the Fermi-Dirac approximation to the Dirac delta function ! $$ \tilde\delta(x)=\frac{e^{-x}}{(1+e^{-x})^2}. $$ ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x ! local variables real(8) t1 if (abs(x) > 50.d0) then sdelta_fd=0.d0 else t1=exp(-x) sdelta_fd=t1/((1.d0+t1)**2) end if end function !EOC elk-10.4.5/src/PaxHeaders/stheta_fd.f900000644000000000000000000000013014760372376014517 xustar0029 mtime=1740764414.47535997 30 atime=1740764413.139353034 29 ctime=1740764414.47535997 elk-10.4.5/src/stheta_fd.f900000644002504400250440000000134214760372376017243 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: stheta_fd ! !INTERFACE: elemental real(8) function stheta_fd(x) ! !INPUT/OUTPUT PARAMETERS: ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the Fermi-Dirac approximation to the Heaviside step function ! $$ \tilde\Theta(x)=\frac{1}{1+e^{-x}}. $$ ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x if (x > 50.d0) then stheta_fd=1.d0 else if (x < -50.d0) then stheta_fd=0.d0 else stheta_fd=1.d0/(1.d0+exp(-x)) end if end function !EOC elk-10.4.5/src/PaxHeaders/writelsj.f900000644000000000000000000000013214760372376014423 xustar0030 mtime=1740764414.476359975 30 atime=1740764413.140353039 30 ctime=1740764414.476359975 elk-10.4.5/src/writelsj.f900000644002504400250440000000773214760372376017156 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and ! F. Cricchio. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine writelsj use modmain use moddftu use modmpi use modtest implicit none ! local variables integer kst,ik,ist integer is,ia,ias real(8) xl(3),xs(3) ! allocatable arrays real(8), allocatable :: xj(:,:) complex(8), allocatable :: dmat(:,:,:,:,:) ! initialise universal variables call init0 call init1 ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! allocate local arrays allocate(xj(3,natmtot)) allocate(dmat(lmmaxo,nspinor,lmmaxo,nspinor,natmtot)) if (task == 15) then ! compute total L, S and J ! read in the occupation numbers do ik=1,nkpt call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! generate the density matrix in each muffin-tin call gendmat(.false.,.false.,0,lmaxo,lmmaxo,dmat) if (mp_mpi) then open(50,file='LSJ.OUT',form='FORMATTED',action='WRITE') write(50,*) write(50,'("Expectation values are computed only over the muffin-tin")') ! loop over species and atoms do is=1,nspecies write(50,*) write(50,'("Species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) ! calculate the expectation value of L and S call dmatls(dmat(:,:,:,:,ias),xl,xs) ! J = L + S xj(:,ias)=xl(:)+xs(:) write(50,'(" atom : ",I4)') ia write(50,'(" L : ",3G18.10)') xl(:) write(50,'(" S : ",3G18.10)') xs(:) write(50,'(" J : ",3G18.10)') xj(:,ias) ! end loop over atoms and species end do end do close(50) write(*,*) write(*,'("Info(writelsj):")') write(*,'(" muffin-tin L, S and J expectation values written to LSJ.OUT")') end if ! write J to test file call writetest(15,'total muffin-tin angular momentum',nv=3*natmtot,tol=1.d-3,& rva=xj) else ! compute L, S and J for all states in kstlist if (mp_mpi) then open(50,file='LSJ_KST.OUT',form='FORMATTED',action='WRITE') write(50,*) write(50,'("Expectation values are computed only over the muffin-tin")') end if do kst=1,nkstlist ik=kstlist(1,kst) ist=kstlist(2,kst) if ((ik < 1).or.(ik > nkpt)) then write(*,*) write(*,'("Error(writelsj): k-point out of range : ",I8)') ik write(*,*) stop end if if ((ist < 1).or.(ist > nstsv)) then write(*,*) write(*,'("Error(writelsj): state out of range : ",I8)') ist write(*,*) stop end if ! select a particular wavefunction using its occupancy occsv(:,:)=0.d0 occsv(ist,ik)=1.d0/wkpt(ik) ! no symmetrisation required nsymcrys=1 ! generate the density matrix in each muffin-tin call gendmat(.false.,.false.,0,lmaxo,lmmaxo,dmat) if (mp_mpi) then ! loop over species and atoms do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! calculate the expectation value of L and S call dmatls(dmat(:,:,:,:,ias),xl,xs) ! J = L + S xj(:,ias)=xl(:)+xs(:) write(50,*) write(50,'("k-point : ",I6,3G18.10)') ik,vkl(:,ik) write(50,'("state : ",I6)') ist write(50,'("species : ",I4," (",A,"), atom : ",I4)') is, & trim(spsymb(is)),ia write(50,'(" L : ",3G18.10)') xl(:) write(50,'(" S : ",3G18.10)') xs(:) write(50,'(" J : ",3G18.10)') xj(:,ias) end do end do end if end do if (mp_mpi) then close(50) write(*,*) write(*,'("Info(writelsj):")') write(*,'(" muffin-tin L, S and J expectation values for each k-point and & &state")') write(*,'(" in kstlist written to LSJ_KST.OUT")') end if ! write J to test file call writetest(16,'muffin-tin angular momentum for one state',nv=3*natmtot, & tol=1.d-3,rva=xj) end if deallocate(xj,dmat) end subroutine elk-10.4.5/src/PaxHeaders/eveqnzh.f900000644000000000000000000000013014760372376014236 xustar0029 mtime=1740764414.47735998 30 atime=1740764413.142353049 29 ctime=1740764414.47735998 elk-10.4.5/src/eveqnzh.f900000644002504400250440000000226414760372376016766 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnzh(n,ld,a,w) use modmain use modomp implicit none ! arguments integer, intent(in) :: n,ld complex(8), intent(inout) :: a(ld,n) real(8), intent(out) :: w(n) ! local variables integer nb,lwork,lrwork integer nts,info,nthd ! automatic arrays integer iwork(3+5*n) ! allocatable arrays real(8), allocatable :: rwork(:) complex(8), allocatable :: work(:) ! external functions integer, external :: ilaenv ! find the optimal blocksize for allocating the work array nb=ilaenv(1,'ZHETRD','U',n,-1,-1,-1) lwork=max(2*n+n**2,(nb+1)*n) lrwork=1+5*n+2*n**2 allocate(work(lwork),rwork(lrwork)) ! enable MKL parallelism call holdthd(maxthdmkl,nthd) nts=mkl_set_num_threads_local(nthd) call zheevd('V','U',n,a,ld,w,work,lwork,rwork,lrwork,iwork,3+5*n,info) nts=mkl_set_num_threads_local(0) call freethd(nthd) if (info /= 0) then write(*,*) write(*,'("Error(eveqnzh): diagonalisation failed")') write(*,'(" ZHEEVD returned INFO = ",I8)') info write(*,*) stop end if deallocate(rwork,work) end subroutine elk-10.4.5/src/PaxHeaders/gensmatk.f900000644000000000000000000000013114760372376014370 xustar0030 mtime=1740764414.478359985 29 atime=1740764413.14435306 30 ctime=1740764414.478359985 elk-10.4.5/src/gensmatk.f900000644002504400250440000000203514760372376017113 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gensmatk(evecsv,smat) use modmain implicit none ! arguments complex(8), intent(in) :: evecsv(nstsv,nstsv) complex(8), intent(out) :: smat(nstsv,nstsv,2,2) ! local variables integer ist,jst,i ! external functions complex(8), external :: zdotc i=nstfv+1 do jst=1,nstsv do ist=1,jst smat(ist,jst,1,1)=zdotc(nstfv,evecsv(1,ist),1,evecsv(1,jst),1) smat(ist,jst,2,1)=zdotc(nstfv,evecsv(i,ist),1,evecsv(1,jst),1) smat(ist,jst,1,2)=zdotc(nstfv,evecsv(1,ist),1,evecsv(i,jst),1) smat(ist,jst,2,2)=zdotc(nstfv,evecsv(i,ist),1,evecsv(i,jst),1) end do end do ! set the lower triangular parts do jst=1,nstsv do ist=1,jst-1 smat(jst,ist,1,1)=conjg(smat(ist,jst,1,1)) smat(jst,ist,2,1)=conjg(smat(ist,jst,1,2)) smat(jst,ist,1,2)=conjg(smat(ist,jst,2,1)) smat(jst,ist,2,2)=conjg(smat(ist,jst,2,2)) end do end do end subroutine elk-10.4.5/src/PaxHeaders/gensfacgp.f900000644000000000000000000000013114760372376014514 xustar0030 mtime=1740764414.480359996 29 atime=1740764413.14635307 30 ctime=1740764414.480359996 elk-10.4.5/src/gensfacgp.f900000644002504400250440000000253214760372376017241 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gensfacgp ! !INTERFACE: pure subroutine gensfacgp(ngp,vgpc,ld,sfacgp) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer) ! vgpc : G+p-vectors in Cartesian coordinates (in,real(3,*)) ! ld : leading dimension (in,integer) ! sfacgp : structure factors of G+p-vectors (out,complex(ld,natmtot)) ! !DESCRIPTION: ! Generates the atomic structure factors for a set of ${\bf G+p}$-vectors: ! $$ S_{\alpha}({\bf G+p})=\exp(i({\bf G+p})\cdot{\bf r}_{\alpha}), $$ ! where ${\bf r}_{\alpha}$ is the position of atom $\alpha$. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp real(8), intent(in) :: vgpc(3,ngp) integer, intent(in) :: ld complex(8), intent(out) :: sfacgp(ld,natmtot) ! local variables integer is,ia,ias,igp real(8) v1,v2,v3,t1 do ias=1,natmtot is=idxis(ias) ia=idxia(ias) v1=atposc(1,ia,is); v2=atposc(2,ia,is); v3=atposc(3,ia,is) !$OMP SIMD PRIVATE(t1) SIMDLEN(8) do igp=1,ngp t1=vgpc(1,igp)*v1+vgpc(2,igp)*v2+vgpc(3,igp)*v3 sfacgp(igp,ias)=cmplx(cos(t1),sin(t1),8) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/rhomag.f900000644000000000000000000000013214760372376014035 xustar0030 mtime=1740764414.481360001 30 atime=1740764413.147353075 30 ctime=1740764414.481360001 elk-10.4.5/src/rhomag.f900000644002504400250440000000141214760372376016555 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhomag use modmain use modmpi use modomp implicit none ! local variables integer nthd ! calculate the valence density and magnetisation call rhomagv ! add the core density and magnetisation to the total call rhocore call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP SECTION ! calculate the charges call charge ! normalise the density call rhonorm !$OMP SECTION ! calculate the moments if (spinpol) call moment !$OMP END PARALLEL SECTIONS call freethd(nthd) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/wsplintp.f900000644000000000000000000000013214760372376014440 xustar0030 mtime=1740764414.482360006 30 atime=1740764413.149353086 30 ctime=1740764414.482360006 elk-10.4.5/src/wsplintp.f900000644002504400250440000000306414760372376017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wsplintp(n,x,wp) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x(n) real(8), intent(out) :: wp(4,n) ! local variables integer i real(8) f(4),t1,t2 ! external functions real(8), external :: polynm if (n < 4) then write(*,*) write(*,'("Error(wsplintp): n < 4 : ",I8)') n write(*,*) stop end if wp(:,1)=0.d0 f(1)=1.d0 f(2:)=0.d0 wp(1,2)=polynm(-1,4,x,f,x(2)) f(1)=0.d0 f(2)=1.d0 wp(2,2)=polynm(-1,4,x,f,x(2)) f(2)=0.d0 f(3)=1.d0 wp(3,2)=polynm(-1,4,x,f,x(2)) f(3)=0.d0 f(4)=1.d0 wp(4,2)=polynm(-1,4,x,f,x(2)) do i=3,n-1 f(1)=1.d0 f(2:)=0.d0 t1=polynm(-1,4,x(i-2),f,x(i-1)) t2=polynm(-1,4,x(i-2),f,x(i)) wp(1,i)=t2-t1 f(1)=0.d0 f(2)=1.d0 t1=polynm(-1,4,x(i-2),f,x(i-1)) t2=polynm(-1,4,x(i-2),f,x(i)) wp(2,i)=t2-t1 f(2)=0.d0 f(3)=1.d0 t1=polynm(-1,4,x(i-2),f,x(i-1)) t2=polynm(-1,4,x(i-2),f,x(i)) wp(3,i)=t2-t1 f(3)=0.d0 f(4)=1.d0 t1=polynm(-1,4,x(i-2),f,x(i-1)) t2=polynm(-1,4,x(i-2),f,x(i)) wp(4,i)=t2-t1 end do f(1)=1.d0 f(2:)=0.d0 t1=polynm(-1,4,x(n-3),f,x(n-1)) t2=polynm(-1,4,x(n-3),f,x(n)) wp(1,n)=t2-t1 f(1)=0.d0 f(2)=1.d0 t1=polynm(-1,4,x(n-3),f,x(n-1)) t2=polynm(-1,4,x(n-3),f,x(n)) wp(2,n)=t2-t1 f(2)=0.d0 f(3)=1.d0 t1=polynm(-1,4,x(n-3),f,x(n-1)) t2=polynm(-1,4,x(n-3),f,x(n)) wp(3,n)=t2-t1 f(3)=0.d0 f(4)=1.d0 t1=polynm(-1,4,x(n-3),f,x(n-1)) t2=polynm(-1,4,x(n-3),f,x(n)) wp(4,n)=t2-t1 end subroutine elk-10.4.5/src/PaxHeaders/checkmt.f900000644000000000000000000000013214760372376014176 xustar0030 mtime=1740764414.483360011 30 atime=1740764413.150353091 30 ctime=1740764414.483360011 elk-10.4.5/src/checkmt.f900000644002504400250440000000352014760372376016720 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: checkmt ! !INTERFACE: subroutine checkmt ! !USES: use modmain use modmpi use modvars ! !DESCRIPTION: ! Checks for muffin-tins which are too close together or intersecting. If any ! such muffin-tins are found then the radii of their associated atomic species ! are adjusted so that the minimum distance between their surfaces is ! {\tt rmtdelta}. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) ! Modified, October 2011 (JKD) !EOP !BOC implicit none ! local variables integer is,js real(8) dmin,t1,t2 real(8) rmtp(nspecies) if (nspecies < 1) return ! store previous muffin-tin radii rmtp(1:nspecies)=rmt(1:nspecies) ! restore original muffin-tin radii read from species files if required if (trmt0) rmt(1:nspecies)=rmt0(1:nspecies) do ! find the minimum distance between muffin-tin surfaces call mtdmin(is,js,dmin) if (dmin > rmtdelta-1.d-4) exit ! adjust muffin-tin radii t1=rmt(is)+rmt(js) t2=(t1+dmin-rmtdelta)/t1 rmt(is)=rmt(is)*t2 if (is /= js) rmt(js)=rmt(js)*t2 end do do is=1,nspecies if (rmt(is) < 0.1d0) then write(*,*) write(*,'("Error(checkmt): muffin-tin radius too small for species ",I4,& &" (",A,")")') is,trim(spsymb(is)) write(*,'(" Radius : ",G18.10)') rmt(is) write(*,*) stop end if ! report changed muffin-tin radii t1=abs(rmt(is)-rmtp(is)) if (t1 > 1.d-4) then if (mp_mpi) then write(*,'("Info(checkmt): changed muffin-tin radius of species ",I3,& &" (",A,") from ",F8.4," to ",F8.4)') is,trim(spsymb(is)),rmtp(is), & rmt(is) end if end if end do ! write to VARIABLES.OUT if (wrtvars) call writevars('rmt',nv=nspecies,rva=rmt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/reciplat.f900000644000000000000000000000013214760372376014363 xustar0030 mtime=1740764414.484360016 30 atime=1740764413.152353101 30 ctime=1740764414.484360016 elk-10.4.5/src/reciplat.f900000644002504400250440000000333614760372376017112 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: reciplat ! !INTERFACE: subroutine reciplat(avec,bvec,omega,omegabz) ! !INPUT/OUTPUT PARAMETERS: ! avec : lattice vectors (in,real(3,3)) ! bvec : reciprocal lattice vectors (out,real(3,3)) ! omega : unit cell volume (out,real) ! omegabz : Brillouin zone volume (out,real) ! !DESCRIPTION: ! Generates the reciprocal lattice vectors from the real-space lattice vectors ! \begin{align*} ! {\bf b}_1&=\frac{2\pi}{s}({\bf a}_2\times{\bf a}_3)\\ ! {\bf b}_2&=\frac{2\pi}{s}({\bf a}_3\times{\bf a}_1)\\ ! {\bf b}_3&=\frac{2\pi}{s}({\bf a}_1\times{\bf a}_2) ! \end{align*} ! and finds the unit cell volume $\Omega=|s|$, where ! $s={\bf a}_1\cdot({\bf a}_2\times{\bf a}_3)$, and the Brillouin zone volume ! $\Omega_{\rm BZ}=(2\pi)^3/\Omega$. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: avec(3,3) real(8), intent(out) :: bvec(3,3),omega,omegabz ! local variables real(8), parameter :: twopi=6.2831853071795864769d0 real(8) t1 call r3cross(avec(:,2),avec(:,3),bvec(:,1)) call r3cross(avec(:,3),avec(:,1),bvec(:,2)) call r3cross(avec(:,1),avec(:,2),bvec(:,3)) t1=avec(1,1)*bvec(1,1)+avec(2,1)*bvec(2,1)+avec(3,1)*bvec(3,1) ! unit cell volume omega=abs(t1) if (omega < 1.d-6) then write(*,*) write(*,'("Error(reciplat) omega too small : ",G18.10)') omega write(*,'(" Lattice vectors may be collinear")') write(*,*) stop end if bvec(:,:)=(twopi/t1)*bvec(:,:) ! Brillouin zone volume omegabz=(twopi**3)/omega end subroutine !EOC elk-10.4.5/src/PaxHeaders/gradrf.f900000644000000000000000000000013214760372376014025 xustar0030 mtime=1740764414.485360022 30 atime=1740764413.154353111 30 ctime=1740764414.485360022 elk-10.4.5/src/gradrf.f900000644002504400250440000000245114760372376016551 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gradrf(rfmt,rfir,grfmt,grfir) use modmain use modomp implicit none ! arguments real(8), intent(in) :: rfmt(npmtmax,natmtot),rfir(ngtot) real(8), intent(out) :: grfmt(npmtmax,natmtot,3),grfir(ngtot,3) ! local variables integer is,ias,ld,i integer ig,ifg,nthd ! allocatable arrays complex(8), allocatable :: zfft1(:),zfft2(:) ! muffin-tin gradient ld=npmtmax*natmtot call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(zfft1,zfft2) & !$OMP PRIVATE(is,i,ifg,ig) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) call gradrfmt(nrmt(is),nrmti(is),rlmt(:,-1,is),wcrmt(:,:,is),rfmt(:,ias),ld, & grfmt(1,ias,1)) end do !$OMP END DO NOWAIT ! interstitial gradient !$OMP SINGLE allocate(zfft1(nfgrz),zfft2(nfgrz)) call rzfftifc(3,ngridg,-1,rfir,zfft1) do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvec) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,grfir(:,i),zfft2) end do deallocate(zfft1,zfft2) !$OMP END SINGLE !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/gencfrm.f900000644000000000000000000000013214760372376014201 xustar0030 mtime=1740764414.486360027 30 atime=1740764413.156353122 30 ctime=1740764414.486360027 elk-10.4.5/src/gencfrm.f900000644002504400250440000000267314760372376016733 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2010 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gencfrm(wfmt11,wfmt12,wfir11,wfir12,wfmt21,wfmt22,wfir21,wfir22, & crhomt,crhoir,cmagmt,cmagir) use modmain use modomp implicit none ! arguments complex(4), intent(in) :: wfmt11(npcmtmax,natmtot),wfmt12(npcmtmax,natmtot) complex(4), intent(in) :: wfir11(ngtot),wfir12(ngtot) complex(4), intent(in) :: wfmt21(npcmtmax,natmtot),wfmt22(npcmtmax,natmtot) complex(4), intent(in) :: wfir21(ngtot),wfir22(ngtot) complex(4), intent(out) :: crhomt(npcmtmax,natmtot),crhoir(ngtot) complex(4), intent(out) :: cmagmt(npcmtmax,natmtot,ndmag),cmagir(ngtot,ndmag) ! local variables integer ld,is,ias,nthd ld=npcmtmax*natmtot call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ias,is) & !$OMP NUM_THREADS(nthd) !-------------------------! ! muffin-tin part ! !-------------------------! !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) call gencrm(npcmt(is),wfmt11(:,ias),wfmt12(:,ias),wfmt21(:,ias), & wfmt22(:,ias),crhomt(:,ias),ld,cmagmt(:,ias,1)) end do !$OMP END DO NOWAIT !---------------------------! ! interstitial part ! !---------------------------! !$OMP SINGLE call gencrm(ngtot,wfir11,wfir12,wfir21,wfir22,crhoir,ngtot,cmagir) !$OMP END SINGLE !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/mixadapt.f900000644000000000000000000000013214760372376014367 xustar0030 mtime=1740764414.487360032 30 atime=1740764413.157353127 30 ctime=1740764414.487360032 elk-10.4.5/src/mixadapt.f900000644002504400250440000000501514760372376017112 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: mixadapt ! !INTERFACE: pure subroutine mixadapt(iscl,beta0,betamax,n,nu,mu,beta,f,d) ! !INPUT/OUTPUT PARAMETERS: ! iscl : self-consistent loop number (in,integer) ! beta0 : mixing parameter (in,real) ! betamax : maximum mixing parameter (in,real) ! n : vector length (in,integer) ! nu : current output vector as well as the next input vector of the ! self-consistent loop (inout,real(n)) ! mu : used internally (inout,real(n)) ! beta : used internally (inout,real(n)) ! f : used internally (inout,real(n)) ! d : RMS difference between old and new output vectors (out,real) ! !DESCRIPTION: ! Given the input vector $\mu^i$ and output vector $\nu^i$ of the $i$th ! self-consistent loop, this routine generates the next input vector to the ! loop using an adaptive mixing scheme. The $j$th component of the output ! vector is mixed with a fraction of the same component of the input vector: ! $$ \mu^{i+1}_j=\beta^i_j\nu^i_j+(1-\beta^i_j)\mu^i_j, $$ ! where $\beta^{i+1}_j=\beta^i_j+\beta_0$ if $f^i_j\equiv\nu^i_j-\mu^i_j$ does ! not change sign between loops. If $f^i_j$ does change sign, then ! $\beta^{i+1}_j=(\beta^i_j+\beta_0)/2$. Note that the array {\tt nu} serves ! for both input and output, and the arrays {\tt mu}, {\tt beta} and {\tt f} ! are used internally and should not be changed between calls. The routine is ! thread-safe so long as each thread has its own independent work arrays. ! Complex arrays may be passed as real arrays with $n$ doubled. ! ! !REVISION HISTORY: ! Created March 2003 (JKD) ! Modified, September 2008 (JKD) ! Modified, August 2011 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: iscl real(8), intent(in) :: beta0,betamax integer, intent(in) :: n real(8), intent(inout) :: nu(n),mu(n),beta(n),f(n) real(8), intent(out) :: d ! local variables integer i real(8) t1 if (n < 1) return ! initialise mixer if (iscl < 1) then mu(1:n)=nu(1:n) f(1:n)=0.d0 beta(1:n)=beta0 d=1.d0 return end if d=0.d0 do i=1,n t1=nu(i)-mu(i) d=d+t1**2 if (t1*f(i) >= 0.d0) then beta(i)=beta(i)+beta0 if (beta(i) > betamax) beta(i)=betamax else beta(i)=0.5d0*(beta(i)+beta0) end if f(i)=t1 nu(i)=beta(i)*nu(i)+(1.d0-beta(i))*mu(i) mu(i)=nu(i) end do d=sqrt(d/dble(n)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/zftrf.f900000644000000000000000000000013214760372376013713 xustar0030 mtime=1740764414.488360037 30 atime=1740764413.159353138 30 ctime=1740764414.488360037 elk-10.4.5/src/zftrf.f900000644002504400250440000001255114760372376016441 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 Alexey I. Baranov. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zftrf ! !INTERFACE: subroutine zftrf(npv,ivp,vpc,rfmt,rfir,zfp) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! npv : number of P-vectors (in,integer) ! ivp : integer coordinates of the P-vectors (in,integer(3,npv)) ! vpc : P-vectors in Cartesian coordinates (in,real(3,npv)) ! rfmt : real muffin-tin function (in,real(npmtmax,natmtot)) ! rfir : real interstitial function (in,real(ngtot)) ! zfp : Fourier expansion coefficients of the real-space function ! (out,complex(npv)) ! !DESCRIPTION: ! Given a real function periodic in the unit cell, $f({\bf r})$, this routine ! calculates its complex Fourier expansion coefficients: ! $$ f({\bf P})=\frac{1}{\Omega}\int d^3r\,f({\bf r})\tilde{\Theta}({\bf r}) ! e^{-i{\bf P}\cdot{\bf r}} ! +\frac{4\pi}{\Omega}\sum_{\alpha}e^{-i{\bf P}\cdot{\bf R}_{\alpha}} ! \sum_{lm}(-i)^l Y_{lm}(\hat{\bf P}) ! \int_{0}^{R_{\alpha}}dr\,r^2 j_{l}(|{\bf P}|r)f_{lm}^{\alpha}(r), $$ ! where $\tilde{\Theta}$ is the smooth characteristic function of the ! interstitial region, $\Omega$ is the unit cell volume and $R_{\alpha}$ is ! the muffin-tin radius of atom $\alpha$. ! ! !REVISION HISTORY: ! Created July 2010 (Alexey I. Baranov) ! Modified, November 2010 (JKD) ! Optimised, May 2024 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: npv,ivp(3,npv) real(8), intent(in) :: vpc(3,npv),rfmt(npmtmax,natmtot),rfir(ngtot) complex(8), intent(out) :: zfp(npv) ! local variables integer is,ia,ias,ip,ig,ifg integer nrc,nrci,irco,irc integer l,lm,n,i real(8) p,t0,t1 complex(8) zsm,z1,z2 ! automatic arrays real(8) jl(0:lmaxo,nrcmtmax),rfmt1(npcmtmax) complex(8) ylm(lmmaxo) ! allocatable arrays complex(8), allocatable :: zfft(:),zfmt(:,:) allocate(zfft(ngtot),zfmt(npcmtmax,natmtot)) ! zero the coefficients zfp(1:npv)=0.d0 !---------------------------! ! interstitial part ! !---------------------------! ! Fourier transform to G-space zfft(1:ngtot)=rfir(1:ngtot) call zfftifc(3,ngridg,-1,zfft) ! find coefficients for all required input vectors do ip=1,npv if ((ivp(1,ip) >= intgv(1,1)).and.(ivp(1,ip) <= intgv(2,1)).and. & (ivp(2,ip) >= intgv(1,2)).and.(ivp(2,ip) <= intgv(2,2)).and. & (ivp(3,ip) >= intgv(1,3)).and.(ivp(3,ip) <= intgv(2,3))) then ig=ivgig(ivp(1,ip),ivp(2,ip),ivp(3,ip)) zfp(ip)=zfft(igfft(ig)) end if end do !-------------------------! ! muffin-tin part ! !-------------------------! ! convert function from real to complex spherical harmonic expansion on coarse ! radial mesh do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) call rfmtftoc(nrc,nrci,rfmt(:,ias),rfmt1) call rtozfmt(nrc,nrci,rfmt1,zfmt(:,ias)) end do ! remove continuation of interstitial function into muffin-tin do ig=1,ngvec ifg=igfft(ig) ! conjugate spherical harmonics 4π iˡ Yₗₘ(G)* call genylmv(.true.,lmaxo,vgc(:,ig),ylm) ylm(1:lmmaxo)=conjg(ylm(1:lmmaxo)) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) irco=nrci+1 ! generate spherical Bessel functions do irc=1,nrci t1=gc(ig)*rcmt(irc,is) call sbessel(lmaxi,t1,jl(:,irc)) end do do irc=irco,nrc t1=gc(ig)*rcmt(irc,is) call sbessel(lmaxo,t1,jl(:,irc)) end do do ia=1,natoms(is) ias=idxas(ia,is) ! structure factor t1=vgc(1,ig)*atposc(1,ia,is) & +vgc(2,ig)*atposc(2,ia,is) & +vgc(3,ig)*atposc(3,ia,is) z1=zfft(ifg)*cmplx(cos(t1),sin(t1),8) i=1 do irc=1,nrci do l=0,lmaxi n=2*l lm=l**2+1 z2=z1*jl(l,irc) zfmt(i:i+n,ias)=zfmt(i:i+n,ias)-z2*ylm(lm:lm+n) i=i+n+1 end do end do do irc=irco,nrc do l=0,lmaxo n=2*l lm=l**2+1 z2=z1*jl(l,irc) zfmt(i:i+n,ias)=zfmt(i:i+n,ias)-z2*ylm(lm:lm+n) i=i+n+1 end do end do end do end do end do t0=1.d0/omega ! loop over input P-vectors do ip=1,npv ! length of P-vector p=sqrt(vpc(1,ip)**2+vpc(2,ip)**2+vpc(3,ip)**2) ! spherical harmonics 4π (-i)ˡ Yₗₘ(P) call genylmv(.true.,lmaxo,vpc(:,ip),ylm) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) irco=nrci+1 ! generate spherical Bessel functions do irc=1,nrci t1=p*rcmt(irc,is) call sbessel(lmaxi,t1,jl(:,irc)) end do do irc=irco,nrc t1=p*rcmt(irc,is) call sbessel(lmaxo,t1,jl(:,irc)) end do do ia=1,natoms(is) ias=idxas(ia,is) zsm=0.d0 i=1 do irc=1,nrci z1=jl(0,irc)*zfmt(i,ias)*ylm(1) i=i+1 do l=1,lmaxi n=2*l lm=l**2+1 z1=z1+jl(l,irc)*sum(zfmt(i:i+n,ias)*ylm(lm:lm+n)) i=i+n+1 end do zsm=zsm+wr2cmt(irc,is)*z1 end do do irc=irco,nrc z1=jl(0,irc)*zfmt(i,ias)*ylm(1) i=i+1 do l=1,lmaxo n=2*l lm=l**2+1 z1=z1+jl(l,irc)*sum(zfmt(i:i+n,ias)*ylm(lm:lm+n)) i=i+n+1 end do zsm=zsm+wr2cmt(irc,is)*z1 end do ! conjugate structure factor t1=vpc(1,ip)*atposc(1,ia,is) & +vpc(2,ip)*atposc(2,ia,is) & +vpc(3,ip)*atposc(3,ia,is) z1=t0*cmplx(cos(t1),-sin(t1),8) zfp(ip)=zfp(ip)+z1*zsm end do end do end do deallocate(zfft,zfmt) end subroutine ! EOC elk-10.4.5/src/PaxHeaders/sbessel.f900000644000000000000000000000013214760372376014220 xustar0030 mtime=1740764414.490360048 30 atime=1740764413.161353148 30 ctime=1740764414.490360048 elk-10.4.5/src/sbessel.f900000644002504400250440000000514314760372376016745 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sbessel ! !INTERFACE: subroutine sbessel(lmax,x,jl) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum order of Bessel function (in,integer) ! x : real argument (in,real) ! jl : array of returned values (out,real(0:lmax)) ! !DESCRIPTION: ! Computes the spherical Bessel functions of the first kind, $j_l(x)$, for ! real argument $x$ and $l=0\ldots l_{\rm max}$. The recurrence relation ! $$ j_{l+1}(x)=\frac{2l+1}{x}j_l(x)-j_{l-1}(x) $$ ! is used downwards for $x 50)) then write(*,*) write(*,'("Error(sbessel): lmax out of range : ",I8)') lmax write(*,*) stop end if if ((x < 0.d0).or.(x > 1.d5)) then write(*,*) write(*,'("Error(sbessel): x out of range : ",G18.10)') x write(*,*) stop end if ! treat x << 1 if (x < 1.d-8) then jl(0)=1.d0 t1=1.d0 do l=1,lmax t1=t1*x/dble(2*l+1) jl(l)=t1 end do return end if if (lmax == 0) then jl(0)=sin(x)/x return end if xi=1.d0/x if (x < lmax) then ! for x < lmax recurse down j1=1.d0 j0=0.d0 ! starting value for l above lmax lst=lmax+lmax/8+14 do l=lst,lmax+1,-1 t1=(2*l+1)*j1*xi-j0 j0=j1 j1=t1 ! check for overflow if (abs(j1) > rsc) then ! rescale t1=t1*rsci j0=j0*rsci j1=j1*rsci end if end do do l=lmax,0,-1 t1=(2*l+1)*j1*xi-j0 j0=j1 j1=t1 ! check for overflow if (abs(j1) > rsc) then ! rescale t1=t1*rsci j0=j0*rsci j1=j1*rsci jl(l+1:lmax)=jl(l+1:lmax)*rsci end if jl(l)=j0 end do ! rescaling constant t1=sin(x)/(x*j0) jl(0:lmax)=t1*jl(0:lmax) else ! for x >= lmax recurse up jl(0)=sin(x)*xi jl(1)=(jl(0)-cos(x))*xi if (lmax == 1) return j0=jl(0) j1=jl(1) do l=2,lmax t1=(2*l-1)*j1*xi-j0 j0=j1 j1=t1 jl(l)=j1 end do end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/gengclgq.f900000644000000000000000000000013214760372376014347 xustar0030 mtime=1740764414.491360053 30 atime=1740764413.163353158 30 ctime=1740764414.491360053 elk-10.4.5/src/gengclgq.f900000644002504400250440000000166514760372376017101 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine gengclgq(treg,iq,ngq,gqc,gclgq) use modmain implicit none ! arguments logical, intent(in) :: treg integer, intent(in) :: iq,ngq real(8), intent(in) :: gqc(ngq) real(8), intent(out) :: gclgq(ngq) ! local variables integer ig real(8) t1,t2 if (treg) then ! regularise 1/(G+q)² for G+q in the first Brillouin zone t1=sqrt(vqc(1,iq)**2+vqc(2,iq)**2+vqc(3,iq)**2) do ig=1,ngq t2=gqc(ig) if (abs(t1-t2) < epslat) then gclgq(ig)=gclq(iq) else if (t2 > epslat) then gclgq(ig)=fourpi/t2**2 else gclgq(ig)=0.d0 end if end do else ! no regularisation do ig=1,ngq t1=gqc(ig) if (t1 > epslat) then gclgq(ig)=fourpi/t1**2 else gclgq(ig)=0.d0 end if end do end if end subroutine elk-10.4.5/src/PaxHeaders/genstress.f900000644000000000000000000000013214760372376014575 xustar0030 mtime=1740764414.492360058 30 atime=1740764413.164353163 30 ctime=1740764414.492360058 elk-10.4.5/src/genstress.f900000644002504400250440000000243614760372376017324 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genstress use modmain use modmpi implicit none ! local variables real(8) et0 ! store original parameters avec0(:,:)=avec(:,:) tforce0=tforce tforce=.false. ! restore original symmetries call symmetry ! generate the strain tensors call genstrain ! zero the stress tensor components stress(:)=0.d0 ! run the ground-state calculation call gndstate ! check for stop signal if (tstop) goto 10 ! subsequent calculations will read in the potential from STATE.OUT trdstate=.true. ! store the total energy et0=engytot ! loop over strain tensors do istrain=1,nstrain if (mp_mpi) then write(*,'("Info(genstress): strain tensor ",I1," of ",I1)') istrain,nstrain end if ! restore the lattice vectors avec(:,:)=avec0(:,:) ! run the ground-state calculation call gndstate ! check for stop signal if (tstop) goto 10 ! compute the stress tensor component stress(istrain)=(engytot-et0)/deltast end do 10 continue ! compute the maximum stress magnitude over all lattice vectors stressmax=maxval(abs(stress(1:nstrain))) ! restore original parameters istrain=0 avec(:,:)=avec0(:,:) tforce=tforce0 end subroutine elk-10.4.5/src/PaxHeaders/force.f900000644000000000000000000000013214760372376013656 xustar0030 mtime=1740764414.493360063 30 atime=1740764413.166353174 30 ctime=1740764414.493360063 elk-10.4.5/src/force.f900000644002504400250440000002030314760372376016376 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: force ! !INTERFACE: subroutine force ! !USES: use modmain use modtddft use modtest use modmpi use modomp ! !DESCRIPTION: ! Computes the various contributions to the atomic forces. In principle, the ! force acting on a nucleus is simply the gradient at that site of the ! classical electrostatic potential from the other nuclei and the electronic ! density. This is a result of the Hellmann-Feynman theorem. However because ! the basis set is dependent on the nuclear coordinates and is not complete, ! the Hellman-Feynman force is inaccurate and corrections to it are required. ! The first is the core correction which arises because the core wavefunctions ! were determined by neglecting the non-spherical parts of the Kohn-Sham ! potential $v_s$. Explicitly this is given by ! $$ {\bf F}_{\rm core}^{\alpha}=\int_{\rm MT_{\alpha}} v_s({\bf r}) ! \nabla\rho_{\rm core}^{\alpha}({\bf r})\,d{\bf r} $$ ! for atom $\alpha$. The second, which is the incomplete basis set (IBS) ! correction, is due to the position dependence of the APW functions, and is ! derived by considering the change in total energy if the eigenvector ! coefficients were fixed and the APW functions themselves were changed. This ! would result in changes to the first-variational Hamiltonian and overlap ! matrices given by ! \begin{align*} ! \delta H_{\bf G,G'}^{\alpha}&=i({\bf G-G'}) ! \left(H^{\alpha}_{\bf G+k,G'+k}-\frac{1}{2}({\bf G+k})\cdot({\bf G'+k}) ! \tilde{\Theta}_{\alpha}({\bf G-G'})e^{-i({\bf G-G'})\cdot{\bf r}_{\alpha}} ! \right)\\ ! \delta O_{\bf G,G'}^{\alpha}&=i({\bf G-G'})\left(O^{\alpha}_{\bf G+k,G'+k} ! -\tilde{\Theta}_{\alpha}({\bf G-G'})e^{-i({\bf G-G'})\cdot{\bf r}_{\alpha}} ! \right) ! \end{align*} ! where both ${\bf G}$ and ${\bf G'}$ run over the APW indices; ! $\tilde{\Theta}_{\alpha}$ is the form factor of the smooth step function for ! muffin-tin $\alpha$; and $H^{\alpha}$ and $O^{\alpha}$ are the muffin-tin ! Hamiltonian and overlap matrices, respectively. The APW-local-orbital part ! is given by ! \begin{align*} ! \delta H_{\bf G,G'}^{\alpha}&=i({\bf G+k})H^{\alpha}_{\bf G+k,G'+k}\\ ! \delta O_{\bf G,G'}^{\alpha}&=i({\bf G+k})O^{\alpha}_{\bf G+k,G'+k} ! \end{align*} ! where ${\bf G}$ runs over the APW indices and ${\bf G'}$ runs over the ! local-orbital indices. There is no contribution from the ! local-orbital-local-orbital part of the matrices. We can now write the IBS ! correction in terms of the basis of first-variational states as ! \begin{align*} ! {\bf F}_{ij}^{\alpha{\bf k}}=\sum_{\bf G,G'} ! b^{i{\bf k}*}_{\bf G}b^{j{\bf k}}_{\bf G'}\left( ! \delta H_{\bf G,G'}^{\alpha}-\epsilon_j\delta O_{\bf G,G'}^{\alpha}\right), ! \end{align*} ! where $b^{i{\bf k}}$ is the first-variational eigenvector. ! Finally, the ${\bf F}_{ij}^{\alpha{\bf k}}$ matrix elements can be ! multiplied by the second-variational coefficients, and contracted over all ! indices to obtain the IBS force: ! \begin{align*} ! {\bf F}_{\rm IBS}^{\alpha}=\sum_{\bf k}w_{\bf k}\sum_{l\sigma}n_{l{\bf k}} ! \sum_{ij}c_{\sigma i}^{l{\bf k}*}c_{\sigma j}^{l{\bf k}} ! {\bf F}_{ij}^{\alpha{\bf k}} ! +\int_{\rm MT_{\alpha}}v_s({\bf r})\nabla\left[\rho({\bf r}) ! -\rho^{\alpha}_{\rm core}({\bf r})\right]\,d{\bf r}, ! \end{align*} ! where $c^{l{\bf k}}$ are the second-variational coefficients, $w_{\bf k}$ ! are the $k$-point weights, $n_{l{\bf k}}$ are the occupation numbers. ! ! !REVISION HISTORY: ! Created January 2004 (JKD) ! Fixed problem with second-variational forces, May 2008 (JKD) !EOP !BOC implicit none ! local variables integer ik,idm,is,ias integer nr,nri,i,j,nthd real(8) fav(3),ca,t1,t2 real(8) ts0,ts1 ! automatic arrays real(8) forceibs(3,natmtot),grfmt(npmtmax,3) ! allocatable arrays real(8), allocatable :: rfmt(:,:) ! external functions real(8), external :: rfmtinp,rfmtint call timesec(ts0) ! coupling constant of the external A-field (-1/c) ca=-1.d0/solsc !---------------------------------! ! Hellmann-Feynman forces ! !---------------------------------! do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),vclmt(:,ias),npmtmax,grfmt) ! force from Coulomb potential forcehf(1:3,ias)=-spzn(is)*grfmt(1,1:3)*y00 ! force on nuclei from time-dependent E-field if (tafieldt) then do i=1,3 t1=(chgsmt(ias,i)+spzn(is))*efieldt(i) forcehf(i,ias)=forcehf(i,ias)+t1 end do end if end do ! symmetrise Hellmann-Feynman forces call symveca(forcehf) !----------------------------------! ! IBS correction to forces ! !----------------------------------! ! set the IBS forces to zero forceibs(:,:)=0.d0 ! compute k-point dependent contribution to the IBS forces call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP REDUCTION(+:forceibs) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call forcek(ik,forceibs) end do !$OMP END PARALLEL DO call freethd(nthd) ! add IBS forces from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,forceibs,3*natmtot,mpi_double_precision, & mpi_sum,mpicom,ierror) end if if (tafieldt) then t2=afieldt(1,itimes)**2+afieldt(2,itimes)**2+afieldt(3,itimes)**2 t2=t2*ca**2 end if ! integral of Kohn-Sham potential with gradient of density do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rhomt(:,ias),npmtmax,grfmt) do i=1,3 t1=rfmtinp(nr,nri,wr2mt(:,is),vsmt(:,ias),grfmt(:,i)) ! remove contribution from gauge correction to the current density if (tafieldt) then t1=t1-t2*rfmtint(nr,nri,wr2mt(:,is),grfmt(:,i)) end if forceibs(i,ias)=forceibs(i,ias)+t1 end do end do ! integral of Kohn-Sham magnetic field with magnetisation gradient if (spinpol) then allocate(rfmt(npmtmax,natmtot)) do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call rfsht(nrcmt(is),nrcmti(is),bsmt(:,ias,idm),rfmt(:,ias)) end do call rfmtctof(rfmt) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),magmt(:,ias,idm), & npmtmax,grfmt) do i=1,3 t1=rfmtinp(nr,nri,wr2mt(:,is),rfmt(:,ias),grfmt(:,i)) forceibs(i,ias)=forceibs(i,ias)+t1 end do end do end do deallocate(rfmt) end if ! time-dependent vector potential times integral of the gradient of the current ! density over the muffin-tin if (tafieldt.and.tjr) then do j=1,3 t1=ca*afieldt(j,itimes) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),jrmt(:,ias,j),npmtmax, & grfmt) do i=1,3 t2=rfmtint(nr,nri,wr2mt(:,is),grfmt(:,i)) forceibs(i,ias)=forceibs(i,ias)+t1*t2 end do end do end do end if ! symmetrise IBS forces call symveca(forceibs) ! total force on each atom do ias=1,natmtot forcetot(1:3,ias)=forcehf(1:3,ias)+forceibs(1:3,ias) end do ! symmetrise total forces call symveca(forcetot) ! remove the average force, if required, to prevent translation of atomic basis if (tfav0) then fav(1:3)=0.d0 do ias=1,natmtot fav(1:3)=fav(1:3)+forcetot(1:3,ias) end do fav(1:3)=fav(1:3)/dble(natmtot) do ias=1,natmtot forcetot(1:3,ias)=forcetot(1:3,ias)-fav(1:3) end do end if ! zero force on atoms with negative mass do ias=1,natmtot is=idxis(ias) if (spmass(is) <= 0.d0) forcetot(1:3,ias)=0.d0 end do ! compute maximum force magnitude over all atoms forcemax=0.d0 do ias=1,natmtot t1=norm2(forcetot(:,ias)) if (t1 > forcemax) forcemax=t1 end do ! restrict maximum force magnitude if required if (maxforce >= 0.d0) then if (forcemax > maxforce) then t1=maxforce/forcemax forcetot(1:3,1:natmtot)=t1*forcetot(1:3,1:natmtot) end if end if call timesec(ts1) timefor=timefor+ts1-ts0 ! write total forces to test file call writetest(750,'total forces',nv=3*natmtot,tol=1.d-3,rva=forcetot) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genvbmatk.f900000644000000000000000000000013214760372376014536 xustar0030 mtime=1740764414.494360068 30 atime=1740764413.168353184 30 ctime=1740764414.494360068 elk-10.4.5/src/genvbmatk.f900000644002504400250440000001375714760372376017275 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genvbmatk(vmt,vir,bmt,bir,ngp,igpig,wfmt,ld,wfgp,vbmat) use modmain use moddftu use modomp implicit none ! arguments ! the potential and field are multiplied by the radial integration weights in ! the muffin-tin and by the characteristic function in the interstitial region real(8), intent(in) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(in) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(4), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nstsv) integer, intent(in) :: ld complex(4), intent(in) :: wfgp(ld,nspinor,nstsv) complex(8), intent(out) :: vbmat(nstsv,nstsv) ! local variables integer ist,jst,ispn,jspn integer is,ias,nrc,nrci,nrco integer npc,npc2,ipco integer n,igp,nthd ! automatic arrays complex(4) wfmt1(npcmtmax,2),wfmt2(npcmtmax,2) complex(4) wfir1(ngtc,nspinor),wfir2(ngtc,nspinor),c(ngkmax) ! external functions real(4), external :: sdot complex(4), external :: cdotc ! zero the upper triangular matrix elements do jst=1,nstsv vbmat(1:jst,jst)=0.d0 end do call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfmt1,wfmt2,wfir1,wfir2,c) & !$OMP PRIVATE(ist,jst,ias,is,nrc) & !$OMP PRIVATE(nrci,nrco,npc,npc2) & !$OMP PRIVATE(ipco,ispn,jspn,igp,n) & !$OMP NUM_THREADS(nthd) !-------------------------! ! muffin-tin part ! !-------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci npc=npcmt(is) npc2=npc*2 ipco=npcmti(is)+1 ! apply local potential and magnetic field to spinor wavefunction if (ncmag) then ! non-collinear case call vbmk1(npc,vmt(:,ias),bmt(:,ias,1),bmt(:,ias,2),bmt(:,ias,3), & wfmt(:,ias,1,jst),wfmt(:,ias,2,jst),wfmt1,wfmt1(:,2)) else ! collinear case call vbmk2(npc,vmt(:,ias),bmt(:,ias,1),wfmt(:,ias,1,jst), & wfmt(:,ias,2,jst),wfmt1,wfmt1(:,2)) end if ! apply muffin-tin DFT+U potential matrix if required if (dftu /= 0) then if (any(tvmmt(0:lmaxdm,ias))) then ! multiply wavefunction by radial integration weights wfmt2(1:npc,1)=wfmt(1:npc,ias,1,jst) wfmt2(1:npc,2)=wfmt(1:npc,ias,2,jst) call cfcmtwr(nrc,nrci,wr2cmt(:,is),wfmt2(1,1)) call cfcmtwr(nrc,nrci,wr2cmt(:,is),wfmt2(1,2)) call cgemm('N','N',lmmaxi,nrci,lmmaxi,cone,vmatmti(1,1,1,1,ias), & lmmaxi,wfmt2(1,1),lmmaxi,cone,wfmt1(1,1),lmmaxi) call cgemm('N','N',lmmaxo,nrco,lmmaxo,cone,vmatmto(1,1,1,1,ias), & lmmaxo,wfmt2(ipco,1),lmmaxo,cone,wfmt1(ipco,1),lmmaxo) call cgemm('N','N',lmmaxi,nrci,lmmaxi,cone,vmatmti(1,1,2,2,ias), & lmmaxi,wfmt2(1,2),lmmaxi,cone,wfmt1(1,2),lmmaxi) call cgemm('N','N',lmmaxo,nrco,lmmaxo,cone,vmatmto(1,1,2,2,ias), & lmmaxo,wfmt2(ipco,2),lmmaxo,cone,wfmt1(ipco,2),lmmaxo) if (ncmag) then call cgemm('N','N',lmmaxi,nrci,lmmaxi,cone,vmatmti(1,1,1,2,ias), & lmmaxi,wfmt2(1,2),lmmaxi,cone,wfmt1(1,1),lmmaxi) call cgemm('N','N',lmmaxo,nrco,lmmaxo,cone,vmatmto(1,1,1,2,ias), & lmmaxo,wfmt2(ipco,2),lmmaxo,cone,wfmt1(ipco,1),lmmaxo) call cgemm('N','N',lmmaxi,nrci,lmmaxi,cone,vmatmti(1,1,2,1,ias), & lmmaxi,wfmt2(1,1),lmmaxi,cone,wfmt1(1,2),lmmaxi) call cgemm('N','N',lmmaxo,nrco,lmmaxo,cone,vmatmto(1,1,2,1,ias), & lmmaxo,wfmt2(ipco,1),lmmaxo,cone,wfmt1(ipco,2),lmmaxo) end if end if end if ! compute the inner products do ist=1,jst-1 vbmat(ist,jst)=vbmat(ist,jst) & +cdotc(npc,wfmt(1,ias,1,ist),1,wfmt1(1,1),1) & +cdotc(npc,wfmt(1,ias,2,ist),1,wfmt1(1,2),1) end do vbmat(jst,jst)=vbmat(jst,jst) & +sdot(npc2,wfmt(1,ias,1,jst),1,wfmt1(1,1),1) & +sdot(npc2,wfmt(1,ias,2,jst),1,wfmt1(1,2),1) end do end do !$OMP END DO !---------------------------! ! interstitial part ! !---------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv ! Fourier transform wavefunction to real-space do ispn=1,nspinor jspn=jspnfv(ispn) wfir1(1:ngtc,ispn)=0.e0 do igp=1,ngp(jspn) wfir1(igfc(igpig(igp,jspn)),ispn)=wfgp(igp,ispn,jst) end do call cfftifc(3,ngdgc,1,wfir1(:,ispn)) end do ! apply local potential and magnetic field to spinor wavefunction if (ncmag) then ! non-collinear case call vbmk1(ngtc,vir,bir,bir(:,2),bir(:,3),wfir1,wfir1(:,2),wfir2,wfir2(:,2)) else ! collinear case call vbmk2(ngtc,vir,bir,wfir1,wfir1(:,2),wfir2,wfir2(:,2)) end if do ispn=1,nspinor jspn=jspnfv(ispn) n=ngp(jspn) ! Fourier transform to G+p-space call cfftifc(3,ngdgc,-1,wfir2(:,ispn)) do igp=1,n c(igp)=wfir2(igfc(igpig(igp,jspn)),ispn) end do do ist=1,jst-1 vbmat(ist,jst)=vbmat(ist,jst)+cdotc(n,wfgp(1,ispn,ist),1,c,1) end do vbmat(jst,jst)=vbmat(jst,jst)+sdot(2*n,wfgp(1,ispn,jst),1,c,1) end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) ! lower triangular part do ist=1,nstsv do jst=1,ist-1 vbmat(ist,jst)=conjg(vbmat(jst,ist)) end do end do return contains pure subroutine vbmk1(n,v,b1,b2,b3,wf11,wf12,wf21,wf22) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: v(n),b1(n),b2(n),b3(n) complex(4), intent(in) :: wf11(n),wf12(n) complex(4), intent(out) :: wf21(n),wf22(n) ! local variables integer i !$OMP SIMD SIMDLEN(8) do i=1,n wf21(i)=(v(i)+b3(i))*wf11(i)+cmplx(b1(i),-b2(i),8)*wf12(i) wf22(i)=(v(i)-b3(i))*wf12(i)+cmplx(b1(i),b2(i),8)*wf11(i) end do end subroutine pure subroutine vbmk2(n,v,b,wf11,wf12,wf21,wf22) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: v(n),b(n) complex(4), intent(in) :: wf11(n),wf12(n) complex(4), intent(out) :: wf21(n),wf22(n) ! local variables integer i !$OMP SIMD SIMDLEN(8) do i=1,n wf21(i)=(v(i)+b(i))*wf11(i) wf22(i)=(v(i)-b(i))*wf12(i) end do end subroutine end subroutine elk-10.4.5/src/PaxHeaders/forcek.f900000644000000000000000000000013214760372376014031 xustar0030 mtime=1740764414.495360073 30 atime=1740764413.169353189 30 ctime=1740764414.495360073 elk-10.4.5/src/forcek.f900000644002504400250440000001200014760372376016544 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: forcek ! !INTERFACE: subroutine forcek(ik,forceibs) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! ik : reduced k-point number (in,integer) ! forceibs : IBS force (inout,real(3,natmtot)) ! !DESCRIPTION: ! Computes the {\bf k}-dependent contribution to the incomplete basis set ! (IBS) force. See the calling routine {\tt force} for a full description. ! ! !REVISION HISTORY: ! Created June 2006 (JKD) ! Updated for spin-spiral case, May 2007 (Francesco Cricchio and JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ik real(8), intent(inout) :: forceibs(3,natmtot) ! local variables integer ispn0,ispn1,ispn,jspn integer n,nm,is,ias,ist,jst integer j1,j2,j3,ig,i,j,l,nthd real(8) v1,v2,v3,sm,t1 complex(8) z1,z2 ! automatic arrays real(8) evalfv(nstfv,nspnfv) complex(8) vh(nmatmax),vo(nmatmax) complex(8) ffv(nstfv,nstfv),y(nstfv) ! allocatable arrays integer, allocatable :: ijg(:,:) real(8), allocatable :: dp(:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:,:),evecsv(:,:) complex(8), allocatable :: h(:,:),o(:,:),dlh(:,:),dlo(:,:) ! external functions complex(8), external :: zdotc ! allocate local arrays allocate(ijg(nmatmax,nmatmax),dp(nmatmax,nmatmax)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv(nmatmax,nstfv,nspnfv)) allocate(h(nmatmax,nmatmax),o(nmatmax,nmatmax)) allocate(dlh(nmatmax,nmatmax),dlo(nmatmax,nmatmax)) ! get the eigenvalues/vectors from file call getevalfv(filext,ik,vkl(:,ik),evalfv) call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) if (tevecsv) then allocate(evecsv(nstsv,nstsv)) call getevecsv(filext,ik,vkl(:,ik),evecsv) end if ! loop over first-variational spin components do jspn=1,nspnfv if (spinsprl) then ispn0=jspn; ispn1=jspn else ispn0=1; ispn1=nspinor end if n=ngk(jspn,ik) nm=nmat(jspn,ik) do j=1,n ig=igkig(j,jspn,ik) j1=ivg(1,ig); j2=ivg(2,ig); j3=ivg(3,ig) v1=0.5d0*vgkc(1,j,jspn,ik) v2=0.5d0*vgkc(2,j,jspn,ik) v3=0.5d0*vgkc(3,j,jspn,ik) do i=1,j ig=igkig(i,jspn,ik) ijg(i,j)=ivgig(ivg(1,ig)-j1,ivg(2,ig)-j2,ivg(3,ig)-j3) dp(i,j)=vgkc(1,i,jspn,ik)*v1+vgkc(2,i,jspn,ik)*v2+vgkc(3,i,jspn,ik)*v3 end do end do ! find the matching coefficients call match(n,vgkc(:,:,jspn,ik),gkc(:,jspn,ik),sfacgk(:,:,jspn,ik),apwalm) ! zero the local-orbital-local-orbital contribution do j=n+1,nm dlh(n+1:j,j)=0.d0 dlo(n+1:j,j)=0.d0 end do ! loop over species and atoms do ias=1,natmtot is=idxis(ias) ! Hamiltonian and overlap matrices do j=1,nm h(1:j,j)=0.d0 end do call hmlaa(.false.,is,ias,n,apwalm(:,:,:,ias),nmatmax,h) call hmlalo(is,ias,n,apwalm(:,:,:,ias),nmatmax,h) do j=1,nm o(1:j,j)=0.d0 end do call olpaa(.false.,is,n,apwalm(:,:,:,ias),nmatmax,o) call olpalo(is,ias,n,apwalm(:,:,:,ias),nmatmax,o) ! loop over Cartesian directions do l=1,3 ! APW-APW contribution do j=1,n do i=1,j ig=ijg(i,j) t1=vgc(l,ig) z1=-ffacg(ig,is)*conjg(sfacg(ig,ias)) z2=t1*(dp(i,j)*z1+h(i,j)) dlh(i,j)=zi*z2 z2=t1*(z1+o(i,j)) dlo(i,j)=zi*z2 end do end do ! APW-local-orbital contribution do j=n+1,nm do i=1,n t1=vgkc(l,i,jspn,ik) z1=t1*h(i,j) dlh(i,j)=zi*z1 z1=t1*o(i,j) dlo(i,j)=zi*z1 end do end do ! compute the force matrix elements in the first-variational basis call holdthd(nstfv,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(vh,vo,t1,ist,z1,z2) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do jst=1,nstfv call zhemv('U',nm,zone,dlh,nmatmax,evecfv(:,jst,jspn),1,zzero,vh,1) call zhemv('U',nm,zone,dlo,nmatmax,evecfv(:,jst,jspn),1,zzero,vo,1) t1=evalfv(jst,jspn) do ist=1,nstfv z1=zdotc(nm,evecfv(:,ist,jspn),1,vh,1) z2=zdotc(nm,evecfv(:,ist,jspn),1,vo,1) ffv(ist,jst)=z1-t1*z2 end do end do !$OMP END PARALLEL DO call freethd(nthd) ! compute the force using the second-variational coefficients if required sm=0.d0 if (tevecsv) then ! spin-polarised case do j=1,nstsv do ispn=ispn0,ispn1 i=(ispn-1)*nstfv+1 call zgemv('N',nstfv,nstfv,zone,ffv,nstfv,evecsv(i,j),1,zzero,y,1) z1=zdotc(nstfv,evecsv(i,j),1,y,1) sm=sm+occsv(j,ik)*dble(z1) end do end do else ! spin-unpolarised case do j=1,nstsv sm=sm+occsv(j,ik)*dble(ffv(j,j)) end do end if forceibs(l,ias)=forceibs(l,ias)+wkpt(ik)*sm ! end loop over Cartesian components end do ! end loop over atoms and species end do ! end loop over first-variational spins end do deallocate(ijg,dp,apwalm,evecfv) deallocate(h,o,dlh,dlo) if (tevecsv) deallocate(evecsv) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writeepsinv.f900000644000000000000000000000013014760372376015135 xustar0030 mtime=1740764414.497360084 28 atime=1740764413.1713532 30 ctime=1740764414.497360084 elk-10.4.5/src/writeepsinv.f900000644002504400250440000000157014760372376017664 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeepsinv use modmain use modmpi implicit none ! initialise global variables call init0 call init1 call init2 call init3 ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! read the eigenvalues and occupation numbers from file call readevalsv call readoccsv ! generate the inverse dielectric function and write to file call epsinv if (mp_mpi) then write(*,*) write(*,'("Info(writeepsinv):")') write(*,'(" inverse RPA dielectric function, ϵ⁻¹(G,G'',q,w), written to & &EPSINV.OUT")') end if end subroutine elk-10.4.5/src/PaxHeaders/polark.f900000644000000000000000000000013114760372376014047 xustar0030 mtime=1740764414.498360089 29 atime=1740764413.17335321 30 ctime=1740764414.498360089 elk-10.4.5/src/polark.f900000644002504400250440000000340014760372376016567 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine polark(ik,l,expqmt,pl) use modmain implicit none ! arguments integer, intent(in) :: ik,l complex(8), intent(in) :: expqmt(npcmtmax,natmtot) real(8), intent(inout) :: pl ! local variables integer jk,nst,ist real(8) vkql(3) complex(8) z1 ! automatic arrays integer idx(nstsv),ngp(nspnfv),igpig(ngkmax,nspnfv) ! allocatable arrays complex(8), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(8), allocatable :: wfmtq(:,:,:,:),wfgkq(:,:,:) complex(8), allocatable :: oq(:,:) ! external functions complex(8), external :: zmdet ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! find the adjacent k-point in lattice coordinates vkql(1:3)=vkl(1:3,ik) vkql(l)=vkql(l)+1.d0/dble(ngridk(l)) ! count and index the occupied states nst=0 do ist=1,nstsv if (evalsv(ist,jk) > efermi) cycle nst=nst+1 idx(nst)=ist end do ! generate the wavefunctions for occupied states at k allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfir(ngtc,nspinor,nst)) call genwfsvp(.false.,.false.,nst,idx,ngdgc,igfc,vkl(:,ik),ngp,igpig,wfmt,ngtc,& wfir) ! generate the wavefunctions for occupied states at k+q allocate(wfmtq(npcmtmax,natmtot,nspinor,nst),wfgkq(ngkmax,nspinor,nst)) call genwfsvp(.false.,.true.,nst,idx,ngdgc,igfc,vkql,ngp,igpig,wfmtq,ngkmax, & wfgkq) ! determine the overlap matrix for all occupied states allocate(oq(nst,nst)) call genolpq(nst,expqmt,ngp,igpig,wfmt,wfir,wfmtq,wfgkq,oq) ! compute the determinant of the matrix z1=zmdet(nst,oq) ! determine the phase of the determinant and add to total polarisation pl=pl+atan2(aimag(z1),dble(z1)) deallocate(wfmt,wfir,wfmtq,wfgkq,oq) end subroutine elk-10.4.5/src/PaxHeaders/zfmtinp.f900000644000000000000000000000013214760372376014247 xustar0030 mtime=1740764414.499360094 30 atime=1740764413.174353215 30 ctime=1740764414.499360094 elk-10.4.5/src/zfmtinp.f900000644002504400250440000000370014760372376016771 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zfmtinp ! !INTERFACE: pure complex(8) function zfmtinp(nr,nri,wr,zfmt1,zfmt2) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on the inner part of the muffin-tin (in,integer) ! wr : weights for integration on radial mesh (in,real(nr)) ! zfmt1 : first complex muffin-tin function in spherical harmonics ! (in,complex(*)) ! zfmt2 : second complex muffin-tin function (in,complex(*)) ! !DESCRIPTION: ! Calculates the inner product of two complex fuctions in the muffin-tin. In ! other words, given two complex functions of the form ! $$ f({\bf r})=\sum_{l=0}^{l_{\rm max}}\sum_{m=-l}^{l}f_{lm}(r)Y_{lm} ! (\hat{\bf r}), $$ ! the function returns ! $$ I=\sum_{l=0}^{l_{\rm max}}\sum_{m=-l}^{l}\int f_{lm}^{1*}(r) ! f_{lm}^2(r)r^2\,dr\;. $$ ! ! !REVISION HISTORY: ! Created November 2003 (Sharma) ! Modified, September 2013 (JKD) ! Modified for packed functions, June 2016 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(8), intent(in) :: zfmt1(*),zfmt2(*) ! local variables integer n,ir,i ! compute the dot-products for each radial point and integrate over r zfmtinp=0.d0 if (lmaxi == 1) then do ir=1,nri i=4*(ir-1)+1 zfmtinp=zfmtinp+wr(ir) & *(conjg(zfmt1(i))*zfmt2(i) & +conjg(zfmt1(i+1))*zfmt2(i+1) & +conjg(zfmt1(i+2))*zfmt2(i+2) & +conjg(zfmt1(i+3))*zfmt2(i+3)) end do i=4*nri+1 else i=1 n=lmmaxi-1 do ir=1,nri zfmtinp=zfmtinp+wr(ir)*dot_product(zfmt1(i:i+n),zfmt2(i:i+n)) i=i+lmmaxi end do end if n=lmmaxo-1 do ir=nri+1,nr zfmtinp=zfmtinp+wr(ir)*dot_product(zfmt1(i:i+n),zfmt2(i:i+n)) i=i+lmmaxo end do end function !EOC elk-10.4.5/src/PaxHeaders/mixbroyden.f900000644000000000000000000000012614760372376014743 xustar0028 mtime=1740764414.5003601 30 atime=1740764413.176353226 28 ctime=1740764414.5003601 elk-10.4.5/src/mixbroyden.f900000644002504400250440000000442514760372376017467 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine mixbroyden(iscl,n,msd,alpha,w0,nu,mu,f,df,u,a,d) use modomp implicit none ! arguments integer, intent(in) :: iscl,n,msd real(8), intent(in) :: alpha,w0 real(8), intent(inout) :: nu(n),mu(n,2) real(8), intent(inout) :: f(n,2),df(n,msd) real(8), intent(inout) :: u(n,msd),a(msd,msd) real(8), intent(out) :: d ! local variables integer jc,kp,kc,k,m integer info,nthd real(8) t1 ! automatic arrays integer ipiv(msd) real(8) c(msd),beta(msd,msd),gamma(msd),work(msd) ! external functions real(8), external :: ddot if (n < 1) then write(*,*) write(*,'("Error(mixbroyden): n < 1 : ",I8)') n write(*,*) stop end if if (msd < 2) then write(*,*) write(*,'("Error(mixbroyden): msd < 2 : ",I8)') msd write(*,*) stop end if ! initialise mixer if (iscl < 1) then mu(1:n,1)=nu(1:n) mu(1:n,2)=nu(1:n) f(1:n,1)=0.d0 df(1:n,1)=0.d0 u(1:n,1)=0.d0 a(1:msd,1:msd)=0.d0 d=1.d0 return end if ! current subspace dimension m=min(iscl+1,msd) ! current index modulo m jc=mod(iscl,m)+1 ! previous index modulo 2 kp=mod(iscl-1,2)+1 ! current index modulo 2 kc=mod(iscl,2)+1 f(1:n,kc)=nu(1:n)-mu(1:n,kp) d=sum(f(1:n,kc)**2) d=sqrt(d/dble(n)) df(1:n,jc)=f(1:n,kc)-f(1:n,kp) t1=norm2(df(1:n,jc)) if (t1 > 1.d-8) t1=1.d0/t1 df(1:n,jc)=t1*df(1:n,jc) u(1:n,jc)=alpha*df(1:n,jc)+t1*(mu(1:n,kp)-mu(1:n,kc)) call holdthd(2*m,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do k=1,m c(k)=ddot(n,df(1,k),1,f(1,kc),1) end do !$OMP END DO NOWAIT !$OMP DO SCHEDULE(DYNAMIC) do k=1,m a(k,jc)=ddot(n,df(1,k),1,df(1,jc),1) a(jc,k)=a(k,jc) end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) beta(1:msd,1:msd)=a(1:msd,1:msd) do k=1,m beta(k,k)=beta(k,k)+w0**2 end do ! invert beta call dgetrf(m,m,beta,msd,ipiv,info) if (info == 0) call dgetri(m,beta,msd,ipiv,work,m,info) if (info /= 0) then write(*,*) write(*,'("Error(mixbroyden): could not invert matrix")') write(*,*) stop end if do k=1,m gamma(k)=sum(c(1:m)*beta(1:m,k)) end do nu(1:n)=mu(1:n,kp)+alpha*f(1:n,kc) do k=1,m t1=-gamma(k) nu(1:n)=nu(1:n)+t1*u(1:n,k) end do mu(1:n,kc)=nu(1:n) end subroutine elk-10.4.5/src/PaxHeaders/grad2rfmt.f900000644000000000000000000000013214760372376014450 xustar0030 mtime=1740764414.501360105 30 atime=1740764413.178353236 30 ctime=1740764414.501360105 elk-10.4.5/src/grad2rfmt.f900000644002504400250440000000476614760372376017207 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: grad2rfmt ! !INTERFACE: subroutine grad2rfmt(nr,nri,ri,ri2,wcr,rfmt,g2rfmt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on the inner part of the muffin-tin (in,integer) ! ri : 1/r on the radial mesh (in,real(nr)) ! ri2 : 1/r^2 on the radial mesh (in,real(nr)) ! wcr : weights for spline coefficients on radial mesh (in,real(12,nr)) ! rfmt : real muffin-tin function (in,real(*)) ! g2rfmt : laplacian of the input function (out,real(*)) ! !DESCRIPTION: ! Calculates the Laplacian of a real muffin-tin function. In other words, ! given the real spherical harmonic expansion coefficients $f_{lm}(r)$ of a ! function $f({\bf r})$, the routine returns ! $$ F_{lm}(r)=\frac{1}{r}\frac{\partial^2}{\partial r^2}\big(rf_{lm}(r)\big) ! -\frac{l(l+1)}{r^2}f_{lm}(r) $$ ! which yields ! $$ \nabla^2 f({\bf r})=\sum_{lm} F_{lm}(r)R_{lm}(\hat{\bf r}), $$ ! where $R_{lm}$ is a real spherical harmonic function. ! ! !REVISION HISTORY: ! Created July 2009 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: ri(nr),ri2(nr),wcr(12,nr),rfmt(*) real(8), intent(out) :: g2rfmt(*) ! local variables integer nro,iro,npi integer l,lm,i1,j0,j1 real(8) t1 ! automatic arrays real(8) fr(nr),cf(3,nr) nro=nr-nri iro=nri+1 npi=lmmaxi*nri do l=0,lmaxi t1=-dble(l*(l+1)) do lm=l**2+1,(l+1)**2 ! use a cubic spline to compute radial derivatives i1=lmmaxi*(nri-1)+lm j0=i1+lmmaxi j1=lmmaxo*(nr-iro)+j0 fr(1:nri)=rfmt(lm:i1:lmmaxi) fr(iro:nr)=rfmt(j0:j1:lmmaxo) call splinew(nr,wcr,fr,cf) ! apply Laplacian g2rfmt(lm:i1:lmmaxi)=2.d0*(ri(1:nri)*cf(1,1:nri)+cf(2,1:nri)) & +t1*ri2(1:nri)*rfmt(lm:i1:lmmaxi) g2rfmt(j0:j1:lmmaxo)=2.d0*(ri(iro:nr)*cf(1,iro:nr)+cf(2,iro:nr)) & +t1*ri2(iro:nr)*rfmt(j0:j1:lmmaxo) end do end do do l=lmaxi+1,lmaxo t1=-dble(l*(l+1)) do lm=l**2+1,(l+1)**2 j0=lmmaxi*nri+lm j1=lmmaxo*(nr-iro)+j0 fr(iro:nr)=rfmt(j0:j1:lmmaxo) call splinew(nro,wcr(:,iro),fr(iro),cf(1,iro)) g2rfmt(j0:j1:lmmaxo)=2.d0*(ri(iro:nr)*cf(1,iro:nr)+cf(2,iro:nr)) & +t1*ri2(iro:nr)*rfmt(j0:j1:lmmaxo) end do end do ! improve stability by smoothing the laplacian call rfmtsm(msmgmt,nr,nri,g2rfmt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/effmass.f900000644000000000000000000000013014760372376014202 xustar0029 mtime=1740764414.50236011 30 atime=1740764413.180353246 29 ctime=1740764414.50236011 elk-10.4.5/src/effmass.f900000644002504400250440000001124614760372376016732 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine effmass use modmain use modomp use modtest implicit none ! local variables integer ik0,ik,ist,info integer i,j,k,l,m,n,nthd integer i1,i2,i3,j1,j2,j3 real(8) d(3,3),em(3,3) real(8) v1(3),v2(3) real(8) w(3),work(9) ! allocatable arrays integer, allocatable :: ipiv(:) real(8), allocatable :: a(:,:),b(:,:,:,:),c(:,:,:),evalfv(:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) ! initialise universal variables call init0 call init1 allocate(ipiv(nkpt)) allocate(a(nkpt,nkpt)) n=2*ndspem+1 allocate(b(0:n-1,0:n-1,0:n-1,nstsv)) allocate(c(0:n-1,0:n-1,0:n-1)) ! read density and potentials from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ik0=0 ! begin parallel loop over k-points call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evalfv,evecfv,evecsv) & !$OMP PRIVATE(i1,i2,i3,j1,j2,j3,ist) & !$OMP NUM_THREADS(nthd) allocate(evalfv(nstfv,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv)) allocate(evecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt i1=ivk(1,ik); i2=ivk(2,ik); i3=ivk(3,ik) if ((i1 == 0).and.(i2 == 0).and.(i3 == 0)) ik0=ik ! solve the first- and second-variational eigenvalue equations call eveqn(ik,evalfv,evecfv,evecsv) ! copy eigenvalues to new array j1=i1+ndspem; j2=i2+ndspem; j3=i3+ndspem do ist=1,nstsv b(j1,j2,j3,ist)=evalsv(ist,ik) end do end do !$OMP END DO deallocate(evalfv,evecfv,evecsv) !$OMP END PARALLEL call freethd(nthd) ! set up polynomial matrix i=0 do i3=-ndspem,ndspem do i2=-ndspem,ndspem do i1=-ndspem,ndspem i=i+1 v1(1)=dble(i1); v1(2)=dble(i2); v1(3)=dble(i3) v1(:)=v1(:)*deltaem j=0 v2(3)=1.d0 do j3=0,n-1 v2(2)=1.d0 do j2=0,n-1 v2(1)=1.d0 do j1=0,n-1 j=j+1 a(i,j)=v2(1)*v2(2)*v2(3) v2(1)=v2(1)*v1(1) end do v2(2)=v2(2)*v1(2) end do v2(3)=v2(3)*v1(3) end do end do end do end do ! solve for the polynomial coefficients call dgesv(nkpt,nstsv,a,nkpt,ipiv,b,nkpt,info) if (info /= 0) then write(*,*) write(*,'("Error(effmass): could not determine polynomial coefficients")') write(*,'(" DGESV returned INFO = ",I8)') info write(*,*) stop end if open(50,file='EFFMASS.OUT',form='FORMATTED') write(50,*) write(50,'("(effective mass matrices are in Cartesian coordinates)")') write(50,*) write(50,'("k-point (lattice coordinates) :")') write(50,'(3G18.10)') vklem write(50,*) write(50,'("k-point (Cartesian coordinates) :")') call r3mv(bvec,vklem,v1) write(50,'(3G18.10)') v1 ! begin loop over states do ist=1,nstsv ! compute matrix of derivatives with respect to k-vector do k=1,3 do l=1,3 c(:,:,:)=b(:,:,:,ist) do i=1,2 if (i == 1) then m=k else m=l end if if (m == 1) then do j=0,n-2 c(j,:,:)=dble(j+1)*c(j+1,:,:) end do c(n-1,:,:)=0.d0 else if (m == 2) then do j=0,n-2 c(:,j,:)=dble(j+1)*c(:,j+1,:) end do c(:,n-1,:)=0.d0 else if (m == 3) then do j=0,n-2 c(:,:,j)=dble(j+1)*c(:,:,j+1) end do c(:,:,n-1)=0.d0 end if end do ! derivative evaluated at zero d(k,l)=c(0,0,0) end do end do write(50,*) write(50,*) write(50,'("State, eigenvalue : ",I6,G18.10)') ist,evalsv(ist,ik0) write(50,*) write(50,'(" matrix of eigenvalue derivatives with respect to k :")') do i=1,3 write(50,'(3G18.10)') (d(i,j),j=1,3) end do write(50,'(" trace : ",G18.10)') d(1,1)+d(2,2)+d(3,3) ! invert derivative matrix call r3minv(d,em) write(50,*) write(50,'(" effective mass tensor (inverse of derivative matrix) :")') do i=1,3 write(50,'(3G18.10)') (em(i,j),j=1,3) end do write(50,'(" trace : ",G18.10)') em(1,1)+em(2,2)+em(3,3) ! find the eigenvalues call dsyev('N','U',3,em,3,w,work,9,info) write(50,'(" eigenvalues :")') write(50,'(3G18.10)') w ! end loop over states end do close(50) write(*,*) write(*,'("Info(effmass):")') write(*,'(" Effective mass tensor for each state written to EFFMASS.OUT")') write(*,'(" for k-point (lattice) ",3G18.10)') vklem ! write the effective mass eigenvalues of the last state to test file call writetest(25,'effective mass',nv=3,tol=1.d-5,rva=w) deallocate(ipiv,a,b,c) end subroutine elk-10.4.5/src/PaxHeaders/sfacmag.f900000644000000000000000000000013014760372376014157 xustar0029 mtime=1740764414.50436012 30 atime=1740764413.181353252 29 ctime=1740764414.50436012 elk-10.4.5/src/sfacmag.f900000644002504400250440000000550614760372376016711 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 A. I. Baranov and F. Wagner. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: sfacmag ! !INTERFACE: subroutine sfacmag ! !USES: use modmain use modpw use modtest ! !DESCRIPTION: ! Outputs magnetic structure factors, i.e. the Fourier transform coefficients ! of each component $j$ of magnetization ${\bf m}({\bf r})$, ! $$ F_j({\bf H})=\int_{\Omega}d^3r\,m_j({\bf r})e^{i{\bf H}\cdot{\bf r}}, $$ ! to the files {\tt SFACMAG\_j.OUT}. The lattice coordinates $(h,k,l)$ of ! $\bf H$-vectors in this file are transformed by the matrix {\tt vhmat}. See ! also routines {\tt zftrf} and {\tt genhvec}. ! ! !REVISION HISTORY: ! Created July 2010 (Alexey I. Baranov) ! Added multiplicity of the H-vectors, Oct. 2010 (Alexey I. Baranov) !EOP !BOC implicit none ! local variables integer idm,ih,iv(3) real(8) v(3),a,b,r character(256) fname ! allocatable arrays complex(8), allocatable :: zmagh(:) if (.not.spinpol) return ! initialise the structure factor specific variables call sfacinit ! generate the magnetic structure factors allocate(zmagh(nhvec)) do idm=1,ndmag call zftrf(nhvec,ivh,vhc,magmt(:,:,idm),magir(:,idm),zmagh) write(fname,'("SFACMAG_",I1.1,".OUT")') idm open(50,file=trim(fname),form='FORMATTED') write(50,*) write(50,'("h k l indices transformed by vhmat matrix:")') write(50,'(3G18.10)') vhmat(:,1) write(50,'(3G18.10)') vhmat(:,2) write(50,'(3G18.10)') vhmat(:,3) write(50,*) write(50,'(" h k l multipl. |H| Re(F)& & Im(F) |F|")') write(50,*) do ih=1,nhvec ! apply transformation matrix v(:)=vhmat(:,1)*dble(ivh(1,ih)) & +vhmat(:,2)*dble(ivh(2,ih)) & +vhmat(:,3)*dble(ivh(3,ih)) ! in crystallography the forward Fourier transform of real-space density is ! usually done with positive phase and without 1/omega prefactor a=dble(zmagh(ih))*omega b=-aimag(zmagh(ih))*omega r=abs(zmagh(ih))*omega iv(:)=nint(v(:)) if ((abs(v(1)-iv(1)) <= epslat).and. & (abs(v(2)-iv(2)) <= epslat).and. & (abs(v(3)-iv(3)) <= epslat)) then ! integer hkl write(50,'(4I7,4G16.8)') iv(:),mulh(ih),hc(ih),a,b,r else ! non-integer hkl write(50,'(3F7.2,I7,4G16.8)') v(:),mulh(ih),hc(ih),a,b,r end if end do close(50) end do write(*,*) write(*,'("Info(sfacmag): magnetic structure factors written to & &SFACMAG_j.OUT")') write(*,'(" for magnetic components j = ",3I2)') (idm,idm=1,ndmag) if (ndmag == 1) then write(*,'(" (this corresponds to the z-component of the magnetisation)")') end if write(*,*) write(*,'(" Energy window : ",2G18.10)') wsfac(:) ! write the structure factors to test file call writetest(196,'magnetic structure factors',nv=nhvec,tol=1.d-4,zva=zmagh(:)) deallocate(zmagh) end subroutine !EOC elk-10.4.5/src/PaxHeaders/polynm.f900000644000000000000000000000013214760372376014076 xustar0030 mtime=1740764414.505360125 30 atime=1740764413.183353262 30 ctime=1740764414.505360125 elk-10.4.5/src/polynm.f900000644002504400250440000000370714760372376016627 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: polynm ! !INTERFACE: pure real(8) function polynm(m,np,xa,ya,x) ! !INPUT/OUTPUT PARAMETERS: ! m : order of derivative (in,integer) ! np : number of points to fit (in,integer) ! ip : point at which m'th derivative is to be evaluated (in,integer) ! xa : abscissa array (in,real(np)) ! ya : ordinate array (in,real(np)) ! x : evaluation abscissa (in,real) ! !DESCRIPTION: ! Fits a polynomial of order $n_p-1$ to a set of $n_p$ points. If $m\ge 0$ the ! function returns the $m$th derviative of the polynomial at $x$, while for ! $m<0$ the integral of the polynomial from the first point in the array to ! $x$ is returned. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) ! Simplified, January 2025 (JKD) !EOP !BOC implicit none ! argmuments integer, intent(in) :: m,np real(8), intent(in) :: xa(np),ya(np),x ! local variables integer i,j,k real(8) x0,t1 ! automatic arrays real(8) c(np) if ((np < 1).or.(m >= np)) then polynm=0.d0 return end if ! find the polynomial coefficients in divided differences form c(1:np)=ya(1:np) do i=2,np do j=np,i,-1 c(j)=(c(j)-c(j-1))/(xa(j)-xa(j+1-i)) end do end do ! special case m = 0 if (m == 0) then polynm=c(1) t1=1.d0 do i=2,np t1=t1*(x-xa(i-1)) polynm=polynm+c(i)*t1 end do return end if x0=xa(1) ! convert to standard form do j=1,np-1 do i=1,np-j k=np-i c(k)=c(k)+(x0-xa(k-j+1))*c(k+1) end do end do if (m > 0) then ! take the m'th derivative do j=1,m do i=m+1,np c(i)=c(i)*dble(i-j) end do end do polynm=c(np) t1=x-x0 do i=np-1,m+1,-1 polynm=polynm*t1+c(i) end do else ! find the integral polynm=c(np)/dble(np) t1=x-x0 do i=np-1,1,-1 polynm=polynm*t1+c(i)/dble(i) end do polynm=polynm*t1 end if end function !EOC elk-10.4.5/src/PaxHeaders/epsinv.f900000644000000000000000000000013214760372376014064 xustar0030 mtime=1740764414.506360131 30 atime=1740764413.185353272 30 ctime=1740764414.506360131 elk-10.4.5/src/epsinv.f900000644002504400250440000000514614760372376016614 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine epsinv use modmain use modmpi use modomp implicit none ! local variables integer iq,ik,ig,iw integer n,nthd ! automatic arrays integer(omp_lock_kind) lock(nwrf) real(8) vgqc(3,ngrf),gqc(ngrf),gclgq(ngrf) ! allocatable arrays real(8), allocatable :: jlgqr(:,:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:),epsi(:,:,:) ! allocate local arrays allocate(jlgqr(njcmax,nspecies,ngrf)) allocate(ylmgq(lmmaxo,ngrf),sfacgq(ngrf,natmtot)) allocate(epsi(ngrf,ngrf,nwrf)) ! initialise the OpenMP locks do iw=1,nwrf call omp_init_lock(lock(iw)) end do if (mp_mpi) write(*,*) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! loop over q-points do iq=1,nqpt if (mp_mpi) write(*,'("Info(epsinv): ",I6," of ",I6," q-points")') iq,nqpt ! generate the G+q-vectors and related functions call gengqf(ngrf,vqc(:,iq),vgqc,gqc,jlgqr,ylmgq,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngrf,gqc,gclgq) ! use the symmetric form gclgq(1:ngrf)=sqrt(gclgq(1:ngrf)) ! zero the response function (stored in epsi) epsi(1:ngrf,1:ngrf,1:nwrf)=0.d0 call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! compute v¹⸍² χ₀ v¹⸍² call genvchi0(.false.,ik,lock,vql(:,iq),gclgq,jlgqr,ylmgq,sfacgq,ngrf,epsi) end do !$OMP END PARALLEL DO call freethd(nthd) ! add epsi from each process and redistribute if (np_mpi > 1) then n=ngrf*ngrf*nwrf call mpi_allreduce(mpi_in_place,epsi,n,mpi_double_complex,mpi_sum,mpicom, & ierror) end if ! negate and add δ(G,G') epsi(1:ngrf,1:ngrf,1:nwrf)=-epsi(1:ngrf,1:ngrf,1:nwrf) do ig=1,ngrf epsi(ig,ig,1:nwrf)=epsi(ig,ig,1:nwrf)+1.d0 end do !-------------------------------------! ! invert epsilon over G-space ! !-------------------------------------! call holdthd(nwrf,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iw=1,nwrf call zminv(ngrf,epsi(:,:,iw)) end do !$OMP END PARALLEL DO call freethd(nthd) ! write inverse RPA epsilon to EPSINV.OUT if (mp_mpi) call putepsinv(iq,epsi) ! end loop over q-points end do ! destroy the OpenMP locks do iw=1,nwrf call omp_destroy_lock(lock(iw)) end do deallocate(jlgqr,ylmgq,sfacgq,epsi) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/rfinpc.f900000644000000000000000000000013214760372376014041 xustar0030 mtime=1740764414.507360136 30 atime=1740764413.187353283 30 ctime=1740764414.507360136 elk-10.4.5/src/rfinpc.f900000644002504400250440000000174514760372376016572 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function rfinpc(ld,rfmt1,rfir1,rfmt2,rfir2) use modmain use modomp implicit none ! arguments integer, intent(in) :: ld real(8), intent(in) :: rfmt1(ld,natmtot),rfir1(ngtot) real(8), intent(in) :: rfmt2(ld,natmtot),rfir2(ngtot) ! local variables integer is,ias,nthd ! external functions real(8), external :: rfmtinp ! interstitial contribution rfinpc=sum(rfir1(1:ngtot)*rfir2(1:ngtot)*cfunir(1:ngtot)) rfinpc=rfinpc*omega/dble(ngtot) ! muffin-tin contribution call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) REDUCTION(+:rfinpc) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) rfinpc=rfinpc+rfmtinp(nrcmt(is),nrcmti(is),wr2cmt(:,is),rfmt1(:,ias), & rfmt2(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) end function elk-10.4.5/src/PaxHeaders/writeiad.f900000644000000000000000000000013214760372376014370 xustar0030 mtime=1740764414.508360141 30 atime=1740764413.188353288 30 ctime=1740764414.508360141 elk-10.4.5/src/writeiad.f900000644002504400250440000000254714760372376017122 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writeiad ! !INTERFACE: subroutine writeiad(fnum) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! fnum : file number for writing output (in,integer) ! !DESCRIPTION: ! Outputs the interatomic distances to file. ! ! !REVISION HISTORY: ! Created May 2005 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,js,ia,ja integer i1,i2,i3 real(8) d,dmin,v(3) do is=1,nspecies do ia=1,natoms(is) write(fnum,*) write(fnum,'("Distance between is = ",I4," (",A,"), ia = ",I4," and")') & is,trim(spsymb(is)),ia do js=1,nspecies do ja=1,natoms(js) dmin=1.d8 do i1=-1,1 do i2=-1,1 do i3=-1,1 v(:)=dble(i1)*avec(:,1) & +dble(i2)*avec(:,2) & +dble(i3)*avec(:,3)+atposc(:,ja,js) v(:)=v(:)-atposc(:,ia,is) d=sqrt(v(1)**2+v(2)**2+v(3)**2) dmin=min(d,dmin) end do end do end do write(fnum,'(" is = ",I4," (",A,"), ia = ",I4," : ",G18.10)') js, & trim(spsymb(js)),ja,dmin end do end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/genapwfr.f900000644000000000000000000000013214760372376014371 xustar0030 mtime=1740764414.509360146 30 atime=1740764413.190353298 30 ctime=1740764414.509360146 elk-10.4.5/src/genapwfr.f900000644002504400250440000001001214760372376017105 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genapwfr ! !INTERFACE: subroutine genapwfr ! !USES: use modmain ! !DESCRIPTION: ! Generates the APW radial functions. This is done by integrating the scalar ! relativistic Schr\"{o}dinger equation (or its energy deriatives) at the ! current linearisation energies using the spherical part of the Kohn-Sham ! potential. The number of radial functions at each $l$-value is given by the ! variable {\tt apword} (at the muffin-tin boundary, the APW functions have ! continuous derivatives up to order ${\tt apword}-1$). Within each $l$, these ! functions are orthonormalised with the Gram-Schmidt method. The radial ! Hamiltonian is applied to the orthonormalised functions and the results are ! stored in the global array {\tt apwfr}. ! ! !REVISION HISTORY: ! Created March 2003 (JKD) ! Copied to equivalent atoms, February 2010 (A. Kozhevnikov and JKD) !EOP !BOC implicit none ! local variables integer is,ia,ja,ias,jas integer nr,nri,iro,ir integer i0,i1,nn,l,io,jo real(8) e,t1 ! automatic arrays real(8) vr(nrmtmax),fr(nrmtmax) real(8) p0(nrmtmax,apwordmax),p1(nrmtmax),p1s(apwordmax) real(8) q0(nrmtmax),q1(nrmtmax),ep0(nrmtmax,apwordmax) ! loop over species do is=1,nspecies nr=nrmt(is) nri=nrmti(is) iro=nri+1 ! loop over atoms do ia=1,natoms(is) ! perform calculation for only the first equivalent atom if (.not.tfeqat(ia,is)) cycle ias=idxas(ia,is) ! use spherical part of potential i1=lmmaxi*(nri-1)+1 vr(1:nri)=vsmt(1:i1:lmmaxi,ias)*y00 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 vr(iro:nr)=vsmt(i0:i1:lmmaxo,ias)*y00 do l=0,lmaxapw do io=1,apword(l,is) ! linearisation energy accounting for energy derivative e=apwe(io,l,ias)+dble(apwdm(io,l,is))*deapw ! integrate the radial Schrodinger equation call rschrodint(solsc,l,e,nr,rlmt(:,1,is),vr,nn,p0(:,io),p1,q0,q1) ! multiply by the linearisation energy ep0(1:nr,io)=e*p0(1:nr,io) ! normalise radial functions fr(1:nr)=p0(1:nr,io)**2 t1=dot_product(wrmt(1:nr,is),fr(1:nr)) t1=1.d0/sqrt(abs(t1)) p0(1:nr,io)=t1*p0(1:nr,io) p1s(io)=t1*p1(nr) ep0(1:nr,io)=t1*ep0(1:nr,io) ! subtract linear combination of previous vectors do jo=1,io-1 fr(1:nr)=p0(1:nr,io)*p0(1:nr,jo) t1=-dot_product(wrmt(1:nr,is),fr(1:nr)) p0(1:nr,io)=p0(1:nr,io)+t1*p0(1:nr,jo) p1s(io)=p1s(io)+t1*p1s(jo) ep0(1:nr,io)=ep0(1:nr,io)+t1*ep0(1:nr,jo) end do ! normalise radial functions again if (io > 1) then fr(1:nr)=p0(1:nr,io)**2 t1=abs(dot_product(wrmt(1:nr,is),fr(1:nr))) if (t1 < 1.d-25) then write(*,*) write(*,'("Error(genapwfr): degenerate APW radial functions")') write(*,'(" for species ",I4)') is write(*,'(" atom ",I4)') ia write(*,'(" angular momentum ",I4)') l write(*,'(" and order ",I4)') io write(*,*) stop end if t1=1.d0/sqrt(t1) p0(1:nr,io)=t1*p0(1:nr,io) p1s(io)=t1*p1s(io) ep0(1:nr,io)=t1*ep0(1:nr,io) end if ! divide by r and store in global array do ir=1,nr t1=rlmt(ir,-1,is) apwfr(ir,1,io,l,ias)=t1*p0(ir,io) apwfr(ir,2,io,l,ias)=t1*ep0(ir,io) end do ! derivative at the muffin-tin surface multiplied by R_MT²/2 apwdfr(io,l,ias)=(p1s(io)*rmt(is)-p0(nr,io))/2.d0 end do end do ! copy to equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then jas=idxas(ja,is) do l=0,lmaxapw do io=1,apword(l,is) apwfr(1:nr,1:2,io,l,jas)=apwfr(1:nr,1:2,io,l,ias) apwdfr(io,l,jas)=apwdfr(io,l,ias) end do end do end if end do ! end loop over atoms and species end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/gengclq.f900000644000000000000000000000013214760372376014200 xustar0030 mtime=1740764414.510360151 30 atime=1740764413.192353309 30 ctime=1740764414.510360151 elk-10.4.5/src/gengclq.f900000644002504400250440000000557414760372376016735 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gengclq ! !INTERFACE: subroutine gengclq ! !USES: use modmain use modtest ! !DESCRIPTION: ! The Fock matrix elements ! $$ V_{ij{\bf k}}\equiv\sum_{l{\bf k'}}\int ! \frac{\Psi^{\dag}_{i{\bf k}}({\bf r})\cdot\Psi_{l{\bf k}'}({\bf r}) ! \Psi^{\dag}_{l{\bf k}'}({\bf r}')\cdot\Psi_{j{\bf k}}({\bf r}')} ! {|{\bf r}-{\bf r'}|}\,d^3r\,d^3r' $$ ! contain a divergent term in the sum over ${\bf k}'$ which behaves as ! $1/q^2$, where ${\bf q}\equiv{\bf k}-{\bf k}'$ is in the first Brillouin ! zone. The resulting convergence with respect to the number of discrete ! $q$-points, $N_q$, is very slow. This routine computes the regularised ! Coulomb Green's function ! \begin{align} ! g({\bf q}_i)=\frac{4\pi}{V}\int_{V_i}\frac{1}{q^2}\,d^3q, ! \end{align} ! where the integral is over the small parallelepiped with volume ! $V=\Omega_{\rm BZ}/N_q$ and centered on the discrete point ${\bf q}_i$. ! This dramatically increases the rate of convergence of methods which involve ! a summation over the $1/q^2$ part of the Coulomb interaction. The above ! integral is evaluated numerically on increasingly finer grids and then ! extrapolated to the continuum. ! ! !REVISION HISTORY: ! Created August 2004 (JKD,SS) ! Changed from genwiq2, July 2017 (JKD) !EOP !BOC implicit none ! local variables integer, parameter :: np=5,ns0=10,nss=20 integer ns,iq,i1,i2,i3,ip real(8) d(3),sm,t1,t2 real(8) v1(3),v2(3),v3(3) real(8) xa(np),ya(np) ! external functions real(8), external :: polynm ! allocate global gclq array if (allocated(gclq)) deallocate(gclq) allocate(gclq(nqpt)) ! begin loop over q-points, note that the vectors vqc are assumed to be in the ! first Brillouin zone do iq=1,nqpt ! loop over different subdivisions ns=ns0 do ip=1,np ! subdivision vectors in lattice coordinates d(1:3)=1.d0/dble(ngridq(1:3)*2*ns) ! compute the integral of 1/q² sm=0.d0 do i1=-ns,ns-1 t1=dble(i1)*d(1) v1(1:3)=vqc(1:3,iq)+t1*bvec(1:3,1) do i2=-ns,ns-1 t1=dble(i2)*d(2) v2(1:3)=v1(1:3)+t1*bvec(1:3,2) do i3=-ns,ns-1 t1=dble(i3)*d(3) v3(1:3)=v2(1:3)+t1*bvec(1:3,3) t2=v3(1)**2+v3(2)**2+v3(3)**2 if (t2 > 1.d-14) sm=sm+1.d0/t2 end do end do end do t1=1.d0/dble(2*ns) xa(ip)=t1 ya(ip)=fourpi*sm*t1**3 ! increment number of subdivisions ns=ns+nss end do ! extrapolate the volume element to zero with a polynomial gclq(iq)=polynm(0,np,xa,ya,0.d0) end do ! zero the Green's function at q = 0 if required if (t0gclq0) gclq(1)=0.d0 ! write gclq to test file call writetest(700,"regularised Coulomb Green''s function (gclq)",nv=nqpt, & tol=1.d-8,rva=gclq) end subroutine !EOC elk-10.4.5/src/PaxHeaders/addbfsm.f900000644000000000000000000000013214760372376014160 xustar0030 mtime=1740764414.511360157 30 atime=1740764413.193353314 30 ctime=1740764414.511360157 elk-10.4.5/src/addbfsm.f900000644002504400250440000000163014760372376016702 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine addbfsm use modmain implicit none ! local variables integer idm,is,ias,npc real(8) t1 ! add the global fixed spin moment B-field to the Kohn-Sham field if ((abs(fsmtype) == 1).or.(abs(fsmtype) == 3)) then do idm=1,ndmag t1=bfsmc(idm) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) bsmt(1:npc,ias,idm)=bsmt(1:npc,ias,idm)+t1 end do bsirc(1:ngtc,idm)=bsirc(1:ngtc,idm)+t1*cfrc(1:ngtc) end do end if ! add the muffin-tin fields if ((abs(fsmtype) == 2).or.(abs(fsmtype) == 3)) then do idm=1,ndmag do ias=1,natmtot is=idxis(ias) npc=npcmt(is) t1=bfsmcmt(idm,ias) bsmt(1:npc,ias,idm)=bsmt(1:npc,ias,idm)+t1 end do end do end if end subroutine elk-10.4.5/src/PaxHeaders/genylmv.f900000644000000000000000000000013214760372376014241 xustar0030 mtime=1740764414.513360167 30 atime=1740764413.195353324 30 ctime=1740764414.513360167 elk-10.4.5/src/genylmv.f900000644002504400250440000000707514760372376016774 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: genylmv ! !INTERFACE: pure subroutine genylmv(t4pil,lmax,v,ylm) ! !INPUT/OUTPUT PARAMETERS: ! t4pil : .true. if the plane wave prefactor should be included (in,logical) ! lmax : maximum angular momentum (in,integer) ! v : input vector (in,real(3)) ! ylm : array of spherical harmonics (out,complex((lmax+1)**2)) ! !DESCRIPTION: ! Generates a sequence of spherical harmonics, including the Condon-Shortley ! phase, evaluated at angles $(\theta,\phi)$ for $0 eps) then t1=v(3)/r if (t1 >= 1.d0) then st=0.d0 ct=1.d0 else if (t1 <= -1.d0) then st=0.d0 ct=-1.d0 else st=sqrt(1.d0-t1**2) ct=t1 end if if ((abs(v(1)) > eps).or.(abs(v(2)) > eps)) then t1=1.d0/sqrt(v(1)**2+v(2)**2) sp=t1*v(2) cp=t1*v(1) else sp=0.d0 cp=1.d0 end if else st=0.d0 ct=1.d0 sp=0.d0 cp=1.d0 end if z1=cmplx(cp,sp,8) ylm(3)=0.48860251190291992159d0*ct ylm(4)=-0.34549414947133547927d0*st*z1 ylm(2)=-conjg(ylm(4)) do l=2,lmax lm1=(l+1)**2 lm2=l**2 lm3=(l-1)**2+1 lm4=lm2+1 ylm(lm1)=-st*sqrt(dble(2*l+1)/dble(2*l))*z1*ylm(lm2) if (mod(l,2) == 0) then ylm(lm4)=conjg(ylm(lm1)) else ylm(lm4)=-conjg(ylm(lm1)) end if lm1=lm1-1 ylm(lm1)=ct*sqrt(dble(2*l+1))*ylm(lm2) lm4=lm4+1 if (mod(l-1,2) == 0) then ylm(lm4)=conjg(ylm(lm1)) else ylm(lm4)=-conjg(ylm(lm1)) end if t1=ct*sqrt(dble((2*l-1)*(2*l+1))) t2=sqrt(dble((2*l+1))/dble(2*l-3)) do m=l-2,1,-1 lm1=lm1-1; lm2=lm2-1; lm3=lm3-1; lm4=lm4+1 t3=1.d0/sqrt(dble((l-m)*(l+m))) t4=t2*sqrt(dble((l-m-1)*(l+m-1))) ylm(lm1)=t3*(t1*ylm(lm2)-t4*ylm(lm3)) if (mod(m,2) == 0) then ylm(lm4)=conjg(ylm(lm1)) else ylm(lm4)=-conjg(ylm(lm1)) end if end do lm1=lm1-1; lm2=lm2-1; lm3=lm3-1 t3=1.d0/dble(l) t4=t2*dble(l-1) ylm(lm1)=t3*(t1*ylm(lm2)-t4*ylm(lm3)) end do ! multiply by 4π (-i)ˡ if required if (t4pil) then ylm(1)=fourpi*ylm(1) do l=1,lmax lm1=l**2+1; lm2=lm1+2*l select case(mod(l,4)) case(0) ylm(lm1:lm2)=fourpi*ylm(lm1:lm2) case(1) ylm(lm1:lm2)=fourpi*zmi*ylm(lm1:lm2) case(2) ylm(lm1:lm2)=-fourpi*ylm(lm1:lm2) case default ylm(lm1:lm2)=fourpi*zi*ylm(lm1:lm2) end select end do end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/olpfv.f900000644000000000000000000000013214760372376013706 xustar0030 mtime=1740764414.514360172 30 atime=1740764413.197353335 30 ctime=1740764414.514360172 elk-10.4.5/src/olpfv.f900000644002504400250440000000204414760372376016430 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine olpfv(nmatp,ngp,igpig,apwalm,o) use modmain use modomp implicit none ! arguments integer, intent(in) :: nmatp,ngp,igpig(ngkmax) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) complex(8), intent(out) :: o(nmatp,nmatp) ! local variables integer is,ias,j,nthd ! interstitial contribution call olpistl(ngp,igpig,nmatp,o) ! APW-APW contribution do ias=1,natmtot is=idxis(ias) call olpaa(tefvr,is,ngp,apwalm(:,:,:,ias),nmatp,o) end do ! zero the APW-lo and lo-lo part of the matrix do j=ngp+1,nmatp o(1:j,j)=0.d0 end do call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call olpalo(is,ias,ngp,apwalm(:,:,:,ias),nmatp,o) call olplolo(is,ias,ngp,nmatp,o) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/hmlfv.f900000644000000000000000000000013114760372376013673 xustar0030 mtime=1740764414.515360177 29 atime=1740764413.19835334 30 ctime=1740764414.515360177 elk-10.4.5/src/hmlfv.f900000644002504400250440000000213014760372376016412 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmlfv(nmatp,ngp,igpig,vgpc,apwalm,h) use modmain use modomp implicit none ! arguments integer, intent(in) :: nmatp,ngp,igpig(ngkmax) real(8), intent(in) :: vgpc(3,ngkmax) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) complex(8), intent(out) :: h(nmatp,nmatp) ! local variables integer is,ias,j,nthd ! interstitial contribution call hmlistl(ngp,igpig,vgpc,nmatp,h) ! APW-APW contribution do ias=1,natmtot is=idxis(ias) call hmlaa(tefvr,is,ias,ngp,apwalm(:,:,:,ias),nmatp,h) end do ! zero the APW-lo and lo-lo part of the matrix do j=ngp+1,nmatp h(1:j,j)=0.d0 end do call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call hmlalo(is,ias,ngp,apwalm(:,:,:,ias),nmatp,h) call hmllolo(is,ias,ngp,nmatp,h) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/genexpmt.f900000644000000000000000000000013114760372376014406 xustar0030 mtime=1740764414.516360183 29 atime=1740764413.20035335 30 ctime=1740764414.516360183 elk-10.4.5/src/genexpmt.f900000644002504400250440000000273614760372376017141 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genexpmt(ngp,jlgpr,ylmgp,ld,sfacgp,expmt) use modmain implicit none ! arguments integer, intent(in) :: ngp real(8), intent(in) :: jlgpr(njcmax,nspecies,ngp) complex(8), intent(in) :: ylmgp(lmmaxo,ngp) integer, intent(in) :: ld complex(8), intent(in) :: sfacgp(ld,natmtot) complex(8), intent(out) :: expmt(npcmtmax,natmtot,ngp) ! local variables integer ig,is,ia,ias integer nrc,nrci,irc,npc integer l,lma,lmb,i,j real(8) t1 complex(8) z1 ! automatic arrays complex(8) ylm(lmmaxo),zfmt(npcmtmax) do ig=1,ngp ylm(1:lmmaxo)=conjg(ylmgp(1:lmmaxo,ig)) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) i=0 j=0 do irc=1,nrci do l=0,lmaxi j=j+1 t1=jlgpr(j,is,ig) lma=l**2+1; lmb=lma+2*l zfmt(i+lma:i+lmb)=t1*ylm(lma:lmb) end do i=i+lmmaxi end do do irc=nrci+1,nrc do l=0,lmaxo j=j+1 t1=jlgpr(j,is,ig) lma=l**2+1; lmb=lma+2*l zfmt(i+lma:i+lmb)=t1*ylm(lma:lmb) end do i=i+lmmaxo end do ! convert to spherical coordinates call zbshtip(nrc,nrci,zfmt) ! mutiply by phase factors and store for all atoms do ia=1,natoms(is) ias=idxas(ia,is) z1=sfacgp(ig,ias) expmt(1:npc,ias,ig)=z1*zfmt(1:npc) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/sphcover.f900000644000000000000000000000013214760372376014411 xustar0030 mtime=1740764414.517360188 30 atime=1740764413.202353361 30 ctime=1740764414.517360188 elk-10.4.5/src/sphcover.f900000644002504400250440000000254414760372376017140 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sphcover ! !INTERFACE: subroutine sphcover(n,tp) ! !INPUT/OUTPUT PARAMETERS: ! n : number of required points (in,integer) ! tp : (theta, phi) coordinates (out,real(2,n)) ! !DESCRIPTION: ! Produces a set of $N$ points which cover the unit sphere nearly optimally. ! The points in spherical $(\theta,\phi)$ coordinates are generated using the ! explicit `golden section' formula: ! \begin{align*} ! \theta_k&=\arccos\left[1-\left(k-\tfrac{1}{2}\right)\delta z\right] \\ ! \phi_k&=(k-1)\delta\phi, ! \end{align*} ! where $\delta z=2/n$ and $\delta\phi=\pi(1-\sqrt{5})$. ! ! !REVISION HISTORY: ! Created April 2008 (JKD) ! Improved covering, October 2009 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(out) :: tp(2,n) ! local variables integer k real(8), parameter :: pi=3.1415926535897932385d0 real(8) z,dz,p,dp if (n < 1) then write(*,*) write(*,'("Error(sphcover): n < 1 : ",I8)') n write(*,*) stop end if dz=2.d0/dble(n) z=1.d0-dz/2.d0 tp(1,1)=acos(z) dp=pi*(1.d0-sqrt(5.d0)) p=0.d0 tp(2,1)=p do k=2,n z=z-dz tp(1,k)=acos(z) p=p+dp tp(2,k)=mod(p,2.d0*pi) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/genppts.f900000644000000000000000000000013214760372376014240 xustar0030 mtime=1740764414.518360193 30 atime=1740764413.203353366 30 ctime=1740764414.518360193 elk-10.4.5/src/genppts.f900000644002504400250440000001366414760372376016774 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: genppts ! !INTERFACE: subroutine genppts(tfbz,nsym,sym,ngridp,npptnr,epslat,bvec,boxl,nppt,ipvip, & ipvipnr,ivp,vpl,vpc,wppt,wpptnr) ! !INPUT/OUTPUT PARAMETERS: ! tfbz : .true. if vpl and vpc should be mapped to the first Brillouin zone ! (in,logical) ! nsym : number of point group symmetries used for reduction, set to 1 for ! no reduction (in,integer) ! sym : symmetry matrices in lattice coordinates (in,integer(3,3,*)) ! ngridp : p-point grid sizes (in,integer(3)) ! npptnr : number of non-reduced p-points: ngridp(1)*ngridp(2)*ngridp(3) ! (in,integer) ! epslat : tolerance for determining identical vectors (in,real) ! bvec : reciprocal lattice vectors (in,real(3,3)) ! boxl : corners of box containing p-points in lattice coordinates, the ! zeroth vector is the origin (in,real(3,0:3)) ! nppt : total number of p-points (out,integer) ! ipvip : map from (i1,i2,i3) to reduced p-point index ! (out,integer(0:ngridp(1)-1,0:ngridp(2)-1,0:ngridp(3)-1)) ! ipvipnr : map from (i1,i2,i3) to non-reduced p-point index ! (out,integer(0:ngridp(1)-1,0:ngridp(2)-1,0:ngridp(3)-1)) ! ivp : integer coordinates of the p-points ! (out,integer(3,ngridp(1)*ngridp(2)*ngridp(3))) ! vpl : lattice coordinates of each p-point ! (out,real(3,ngridp(1)*ngridp(2)*ngridp(3))) ! vpc : Cartesian coordinates of each p-point ! (out,real(3,ngridp(1)*ngridp(2)*ngridp(3))) ! wppt : weights of each reduced p-point ! (out,real(ngridp(1)*ngridp(2)*ngridp(3))) ! wpptnr : weight of each non-reduced p-point (out,real) ! !DESCRIPTION: ! This routine is used for generating $k$-point or $q$-point sets. Since these ! are stored in global arrays, the points passed to this and other routines ! are referred to as $p$-points. In lattice coordinates, the ${\bf p}$ vectors ! are given by ! $$ {\bf p}=\left(\begin{matrix} & & \\ ! {\bf B}_2-{\bf B}_1 & {\bf B}_3-{\bf B}_1 & {\bf B}_4-{\bf B}_1 \\ ! & & \end{matrix}\right) ! \left(\begin{matrix}i_1/n_1 \\ i_2/n_2 \\ i_3/n_3 \end{matrix}\right) ! +{\bf B}_1 $$ ! where $i_j$ runs from 0 to $n_j-1$, and the ${\bf B}$ vectors define the ! corners of a box with ${\bf B}_1$ as the origin. If {\tt tfbz} is ! {\tt .true.} then each {\tt vpl} vector is mapped to the first Brillouin ! zone. If {\tt tfbz} is {\tt .false.} and then the coordinates of each ! {\tt vpl} are mapped to the $[0,1)$ interval. The $p$-point weights are ! stored in {\tt wppt} and the array {\tt ipvip} contains the map from the ! integer coordinates to the reduced index. ! ! !REVISION HISTORY: ! Created August 2002 (JKD) ! Updated April 2007 (JKD) ! Added mapping to the first Brillouin zone, September 2008 (JKD) ! Made independent of modmain, February 2010 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tfbz integer, intent(in) :: nsym,sym(3,3,*),ngridp(3),npptnr real(8), intent(in) :: epslat,bvec(3,3),boxl(3,0:3) integer, intent(out) :: nppt integer, intent(out) :: ipvip(0:ngridp(1)-1,0:ngridp(2)-1,0:ngridp(3)-1) integer, intent(out) :: ipvipnr(0:ngridp(1)-1,0:ngridp(2)-1,0:ngridp(3)-1) integer, intent(out) :: ivp(3,npptnr) real(8), intent(out) :: vpl(3,npptnr),vpc(3,npptnr) real(8), intent(out) :: wppt(npptnr),wpptnr ! local variables integer i1,i2,i3,i integer isym,ip,jp real(8) v1(3),v2(3),v3(3) real(8) b(3,3),t1 if ((ngridp(1) < 1).or.(ngridp(2) < 1).or.(ngridp(3) < 1)) then write(*,*) write(*,'("Error(genppts): invalid ngridp : ",3I8)') ngridp write(*,*) stop end if if (npptnr /= ngridp(1)*ngridp(2)*ngridp(3)) then write(*,*) write(*,'("Error(genppts): mismatched npptnr and ngridp : ",4I8)') npptnr, & ngridp write(*,*) stop end if ! box vector matrix b(1:3,1)=boxl(1:3,1)-boxl(1:3,0) b(1:3,2)=boxl(1:3,2)-boxl(1:3,0) b(1:3,3)=boxl(1:3,3)-boxl(1:3,0) ! weight of each non-reduced p-point wpptnr=1.d0/dble(ngridp(1)*ngridp(2)*ngridp(3)) ip=0 jp=npptnr do i3=0,ngridp(3)-1 v1(3)=dble(i3)/dble(ngridp(3)) do i2=0,ngridp(2)-1 v1(2)=dble(i2)/dble(ngridp(2)) do i1=0,ngridp(1)-1 v1(1)=dble(i1)/dble(ngridp(1)) call r3mv(b,v1,v2) v2(1:3)=v2(1:3)+boxl(1:3,0) ! map vector components to [0,1) call r3frac(epslat,v2) if (nsym > 1) then ! determine if this point is equivalent to one already in the set do isym=1,nsym call i3mtrv(sym(:,:,isym),v2,v3) call r3frac(epslat,v3) do i=1,ip t1=abs(vpl(1,i)-v3(1))+abs(vpl(2,i)-v3(2))+abs(vpl(3,i)-v3(3)) if (t1 < epslat) then ! equivalent p-point found so add to existing weight ipvip(i1,i2,i3)=i wppt(i)=wppt(i)+wpptnr ! add new point to back of set ipvipnr(i1,i2,i3)=jp ivp(1,jp)=i1; ivp(2,jp)=i2; ivp(3,jp)=i3 vpl(1:3,jp)=v2(1:3) wppt(jp)=0.d0 jp=jp-1 goto 10 end if end do end do end if ! add new point to front of set ip=ip+1 ipvip(i1,i2,i3)=ip ipvipnr(i1,i2,i3)=ip ivp(1,ip)=i1; ivp(2,ip)=i2; ivp(3,ip)=i3 vpl(1:3,ip)=v2(1:3) wppt(ip)=wpptnr 10 continue end do end do end do nppt=ip do ip=1,npptnr ! map vpl to the first Brillouin zone if required if (tfbz) call vecfbz(epslat,bvec,vpl(:,ip)) ! determine the Cartesian coordinates of the p-points call r3mv(bvec,vpl(:,ip),vpc(:,ip)) end do return contains pure subroutine i3mtrv(a,x,y) implicit none ! arguments integer, intent(in) :: a(3,3) real(8), intent(in) :: x(3) real(8), intent(out) :: y(3) y(1)=a(1,1)*x(1)+a(2,1)*x(2)+a(3,1)*x(3) y(2)=a(1,2)*x(1)+a(2,2)*x(2)+a(3,2)*x(3) y(3)=a(1,3)*x(1)+a(2,3)*x(2)+a(3,3)*x(3) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/eveqnzg.f900000644000000000000000000000013214760372376014237 xustar0030 mtime=1740764414.519360198 30 atime=1740764413.205353376 30 ctime=1740764414.519360198 elk-10.4.5/src/eveqnzg.f900000644002504400250440000000203614760372376016762 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnzg(n,ld,a,w) use modomp implicit none ! arguments integer, intent(in) :: n,ld complex(8), intent(inout) :: a(ld,n) complex(8), intent(out) :: w(n) ! local variables integer lwork,info integer nthd,nts ! automatic arrays real(8) rwork(2*n) ! allocatable arrays complex(8), allocatable :: vr(:,:),work(:) lwork=2*n allocate(vr(n,n),work(lwork)) ! enable MKL parallelism call holdthd(maxthdmkl,nthd) nts=mkl_set_num_threads_local(nthd) ! determine the eigenvalues and right eigenvectors call zgeev('N','V',n,a,ld,w,vr,1,vr,n,work,lwork,rwork,info) nts=mkl_set_num_threads_local(0) call freethd(nthd) if (info /= 0) then write(*,*) write(*,'("Error(eveqnzg): diagonalisation failed")') write(*,'(" ZGEEV returned INFO = ",I8)') info write(*,*) stop end if ! copy right eigenvectors to output array a(1:n,1:n)=vr(1:n,1:n) deallocate(vr,work) end subroutine elk-10.4.5/src/PaxHeaders/fderiv.f900000644000000000000000000000013214760372376014037 xustar0030 mtime=1740764414.520360203 30 atime=1740764413.207353387 30 ctime=1740764414.520360203 elk-10.4.5/src/fderiv.f900000644002504400250440000000324014760372376016560 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: fderiv ! !INTERFACE: subroutine fderiv(m,n,x,f,g) ! !INPUT/OUTPUT PARAMETERS: ! m : order of derivative (in,integer) ! n : number of points (in,integer) ! x : abscissa array (in,real(n)) ! f : function array (in,real(n)) ! g : (anti-)derivative of f (out,real(n)) ! !DESCRIPTION: ! Given function $f$ defined on a set of points $x_i$ then if $m\ge 0$ this ! routine computes the $m$th derivative of $f$ at each point. If $m=-1$ the ! anti-derivative of $f$ given by ! $$ g(x_i)=\int_{x_1}^{x_i} f(x)\,dx $$ ! is calculated. Both derivatives and integrals are computed by first fitting ! the function to a clamped cubic spline. ! ! !REVISION HISTORY: ! Created May 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: m,n real(8), intent(in) :: x(n),f(n) real(8), intent(out) :: g(n) ! local variables integer i real(8) sm,dx ! automatic arrays real(8) cf(3,n) if (n < 1) then write(*,*) write(*,'("Error(fderiv): n < 1 : ",I8)') n write(*,*) stop end if ! high accuracy integration/differentiation from spline interpolation call spline(n,x,f,cf) select case(m) case(:-1) g(1)=0.d0 sm=0.d0 do i=1,n-1 dx=x(i+1)-x(i) sm=sm+dx*(f(i) & +dx*(0.5d0*cf(1,i) & +dx*(0.3333333333333333333d0*cf(2,i) & +dx*0.25d0*cf(3,i)))) g(i+1)=sm end do case(1) g(1:n)=cf(1,1:n) case(2) g(1:n)=2.d0*cf(2,1:n) case(3) g(1:n)=6.d0*cf(3,1:n) case(4:) g(1:n)=0.d0 end select end subroutine !EOC elk-10.4.5/src/PaxHeaders/genpmat.f900000644000000000000000000000013214760372376014213 xustar0030 mtime=1740764414.521360208 30 atime=1740764413.208353392 30 ctime=1740764414.521360208 elk-10.4.5/src/genpmat.f900000644002504400250440000000151114760372376016733 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genpmat use modmain use modmpi use modomp implicit none ! local variables integer ik,nthd if (mp_mpi) write(*,*) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(genpmat_) write(*,'("Info(genpmat): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(genpmat_) call putpmat(ik) end do !$OMP END PARALLEL DO call freethd(nthd) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/genexpmat.f900000644000000000000000000000013214760372376014550 xustar0030 mtime=1740764414.523360219 30 atime=1740764413.210353402 30 ctime=1740764414.523360219 elk-10.4.5/src/genexpmat.f900000644002504400250440000001247414760372376017302 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genexpmat(vpl,expmt,emat) use modmain implicit none ! arguments real(8), intent(in) :: vpl(3) complex(8), intent(in) :: expmt(npcmtmax,natmtot) complex(8), intent(out) :: emat(nstsv,nstsv) ! local variables integer ist,jst,ispn,i,j,k,l integer is,ia,ias,nrc,nrci integer npc,ngp,ngpq,igp,ifg real(8) vpc(3),vpql(3),vpqc(3),t1 complex(8) z1 ! allocatable arrays integer, allocatable :: igpig(:),igpqig(:) real(8), allocatable :: vgpl(:,:),vgpc(:,:),gpc(:) real(8), allocatable :: vgpql(:,:),vgpqc(:,:),gpqc(:) complex(8), allocatable :: sfacgp(:,:),sfacgpq(:,:) complex(8), allocatable :: apwalm1(:,:,:,:),apwalm2(:,:,:,:) complex(8), allocatable :: evecfv1(:,:),evecfv2(:,:) complex(8), allocatable :: evecsv1(:,:),evecsv2(:,:) complex(8), allocatable :: wfmt1(:),wfmt2(:,:) complex(8), allocatable :: zfir(:),z(:),em(:,:) ! external functions complex(8), external :: zfmtinp,zdotc ! check if q-vector is zero t1=abs(vecql(1))+abs(vecql(2))+abs(vecql(3)) if (t1 < epslat) then emat(:,:)=0.d0 do i=1,nstsv emat(i,i)=1.d0 end do return end if ! allocate local arrays allocate(igpig(ngkmax),igpqig(ngkmax)) allocate(vgpl(3,ngkmax),vgpc(3,ngkmax),gpc(ngkmax)) allocate(vgpql(3,ngkmax),vgpqc(3,ngkmax),gpqc(ngkmax)) allocate(sfacgp(ngkmax,natmtot),sfacgpq(ngkmax,natmtot)) allocate(apwalm1(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(apwalm2(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv1(nmatmax,nstfv),evecfv2(nmatmax,nstfv)) if (tevecsv) then allocate(evecsv1(nstsv,nstsv),evecsv2(nstsv,nstsv)) end if allocate(wfmt1(npcmtmax),wfmt2(npcmtmax,nstfv)) allocate(zfir(ngtot),z(ngkmax),em(nstfv,nstfv)) ! p-vector in Cartesian coordinates call r3mv(bvec,vpl,vpc) ! generate the G+p-vectors call gengkvec(ngvc,ivg,vgc,vpl,vpc,gkmax,ngkmax,ngp,igpig,vgpl,vgpc,gpc) ! generate the structure factors call gensfacgp(ngp,vgpc,ngkmax,sfacgp) ! find the matching coefficients for k-point p call match(ngp,vgpc,gpc,sfacgp,apwalm1) ! get the eigenvectors for k-point p call getevecfv(filext,0,vpl,vgpl,evecfv1) ! p+q-vector in lattice coordinates vpql(:)=vpl(:)+vecql(:) ! p+q-vector in Cartesian coordinates call r3mv(bvec,vpql,vpqc) ! generate the G+p+q-vectors call gengkvec(ngvc,ivg,vgc,vpql,vpqc,gkmax,ngkmax,ngpq,igpqig,vgpql,vgpqc,gpqc) ! generate the structure factors call gensfacgp(ngpq,vgpqc,ngkmax,sfacgpq) ! find the matching coefficients for k-point p+q call match(ngpq,vgpqc,gpqc,sfacgpq,apwalm2) ! get the eigenvectors for k-point p+q call getevecfv(filext,0,vpql,vgpql,evecfv2) ! set the first-variational matrix element array to zero em(:,:)=0.d0 !------------------------------------! ! muffin-tin matrix elements ! !------------------------------------! do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do ist=1,nstfv ! calculate the wavefunction for k-point p+q call wfmtfv(ias,ngpq,apwalm2(:,:,:,ias),evecfv2(:,ist),wfmt1) ! convert from spherical harmonics to spherical coordinates call zbsht(nrc,nrci,wfmt1,wfmt2(:,ist)) ! multiply by exp(-iq.r) (conjugate because zfmtinp conjugates first function) wfmt1(1:npc)=conjg(expmt(1:npc,ias))*wfmt2(1:npc,ist) ! convert from spherical coordinates to spherical harmonics call zfsht(nrc,nrci,wfmt1,wfmt2(:,ist)) end do do jst=1,nstfv ! calculate the wavefunction for k-point p call wfmtfv(ias,ngp,apwalm1(:,:,:,ias),evecfv1(:,jst),wfmt1) do ist=1,nstfv em(ist,jst)=em(ist,jst)+zfmtinp(nrc,nrci,wr2cmt(:,is),wfmt2(:,ist), & wfmt1) end do end do ! end loops over atoms and species end do end do !--------------------------------------! ! interstitial matrix elements ! !--------------------------------------! ! compute interstitial wavefunctions for k-point p do jst=1,nstfv zfir(:)=0.d0 do igp=1,ngp ifg=igfft(igpig(igp)) zfir(ifg)=evecfv1(igp,jst) end do ! Fourier transform wavefunction to real-space call zfftifc(3,ngridg,1,zfir) ! multiply with the characteristic function zfir(:)=zfir(:)*cfunir(:) ! Fourier transform back to G-space call zfftifc(3,ngridg,-1,zfir) ! store as wavefunction with G+p+q index do igp=1,ngpq ifg=igfft(igpqig(igp)) z(igp)=zfir(ifg) end do ! add to the first-variational matrix elements do ist=1,nstfv em(ist,jst)=em(ist,jst)+zdotc(ngpq,evecfv2(:,ist),1,z,1) end do end do !-------------------------------------------! ! second-variational matrix elements ! !-------------------------------------------! if (tevecsv) then ! get the second-variational eigenvectors call getevecsv(filext,0,vpl,evecsv1) call getevecsv(filext,0,vpql,evecsv2) do i=1,nstsv do j=1,nstsv z1=0.d0 k=0 do ispn=1,nspinor do ist=1,nstfv k=k+1 l=(ispn-1)*nstfv do jst=1,nstfv l=l+1 z1=z1+em(ist,jst)*conjg(evecsv2(k,i))*evecsv1(l,j) end do end do end do emat(i,j)=z1 end do end do else emat(:,:)=em(:,:) end if deallocate(igpig,igpqig,vgpl,vgpc,gpc) deallocate(vgpql,vgpqc,gpqc,sfacgp,sfacgpq) deallocate(apwalm1,apwalm2,evecfv1,evecfv2) if (tevecsv) deallocate(evecsv1,evecsv2) deallocate(wfmt1,wfmt2,zfir,z,em) end subroutine elk-10.4.5/src/PaxHeaders/writeforces.f900000644000000000000000000000013214760372376015114 xustar0030 mtime=1740764414.524360224 30 atime=1740764413.212353413 30 ctime=1740764414.524360224 elk-10.4.5/src/writeforces.f900000644002504400250440000000153714760372376017644 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2004-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeforces(fnum) use modmain implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,ia,ias write(fnum,*) write(fnum,'("Forces :")') do is=1,nspecies write(fnum,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(fnum,'(" atom : ",I4)') ia write(fnum,'(" Hellmann-Feynman",T30,": ",3F14.8)') forcehf(:,ias) write(fnum,'(" IBS",T30,": ",3F14.8)') forcetot(:,ias)-forcehf(:,ias) write(fnum,'(" total force",T30,": ",3F14.8)') forcetot(:,ias) write(fnum,'(" total magnitude",T30,": ",F14.8)') norm2(forcetot(:,ias)) end do end do end subroutine elk-10.4.5/src/PaxHeaders/r3cross.f900000644000000000000000000000013214760372376014156 xustar0030 mtime=1740764414.525360229 30 atime=1740764413.214353423 30 ctime=1740764414.525360229 elk-10.4.5/src/r3cross.f900000644002504400250440000000134214760372376016700 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3cross ! !INTERFACE: pure subroutine r3cross(x,y,z) ! !INPUT/OUTPUT PARAMETERS: ! x : input vector 1 (in,real(3)) ! y : input vector 2 (in,real(3)) ! z : output cross-product (out,real(3)) ! !DESCRIPTION: ! Returns the cross product of two real 3-vectors. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x(3),y(3) real(8), intent(out) :: z(3) z(1)=x(2)*y(3)-x(3)*y(2) z(2)=x(3)*y(1)-x(1)*y(3) z(3)=x(1)*y(2)-x(2)*y(1) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genspchi0.f900000644000000000000000000000013214760372376014440 xustar0030 mtime=1740764414.526360235 30 atime=1740764413.215353428 30 ctime=1740764414.526360235 elk-10.4.5/src/genspchi0.f900000644002504400250440000001540314760372376017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genspchi0 ! !INTERFACE: subroutine genspchi0(ik,lock,vqpl,jlgqr,ylmgq,sfacgq,chi0) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! ik : k-point from non-reduced set (in,integer) ! lock : OpenMP locks for frequency index of chi0 (in,integer(nwrf)) ! vqpl : input q-point in lattice coordinates (in,real(3)) ! jlgqr : spherical Bessel functions evaluated on the coarse radial mesh for ! all species and G+q-vectors (in,real(njcmax,nspecies,ngrf)) ! ylmgq : spherical harmonics of the G+q-vectors (in,complex(lmmaxo,ngrf)) ! sfacgq : structure factors of G+q-vectors (in,complex(ngrf,natmtot)) ! chi0 : spin-dependent Kohn-Sham response function in G-space ! (out,complex(ngrf,4,ngrf,4,nwrf)) ! !DESCRIPTION: ! Computes the spin-dependent Kohn-Sham response function: ! \begin{align*} ! \chi_{\alpha\beta,\alpha'\beta'}({\bf r},{\bf r}',\omega) ! & \equiv\frac{\delta\rho_{\alpha\beta}({\bf r},\omega)} ! {\delta v_{\alpha'\beta'}({\bf r}',\omega)} \\ ! & =\frac{1}{N_k}\sum_{i{\bf k},j{\bf k}'}(f_{i{\bf k}}-f_{j{\bf k}'}) ! \frac{\langle i{\bf k}|\hat{\rho}_{\beta\alpha}({\bf r})|j{\bf k}'\rangle ! \langle j{\bf k}'|\hat{\rho}_{\alpha'\beta'}({\bf r}')|i{\bf k}\rangle} ! {w+(\varepsilon_{i{\bf k}}-\varepsilon_{j{\bf k}'})+i\eta}, ! \end{align*} ! where $\alpha$ and $\beta$ are spin-coordinates, $N_k$ is the number of ! $k$-points, $f_{i{\bf k}}$ are the occupation numbers, $v$ is the Kohn-Sham ! potential and $\hat{\rho}$ is the spin-density operator. With translational ! symmetry in mind, we adopt the following convention for its Fourier ! transform: ! $$ \chi_{\alpha\beta,\alpha'\beta'}({\bf G},{\bf G}',{\bf q},\omega)= ! \frac{1}{\Omega}\int d^3r\,d^3r'\,e^{-i({\bf G}+{\bf q})\cdot{\bf r}} ! e^{i({\bf G}'+{\bf q})\cdot{\bf r}'} ! \chi_{\alpha\beta,\alpha'\beta'}({\bf r},{\bf r}',\omega). $$ ! Let ! $$ Z_{i{\bf k},j{\bf k}+{\bf q}}^{\alpha\beta}({\bf G})\equiv ! \int d^3r\,e^{i({\bf G}+{\bf q})\cdot{\bf r}} ! \varphi_{j{\bf k}+{\bf q},\alpha}^*({\bf r}) ! \varphi_{i{\bf k},\beta}({\bf r}) $$ ! then the response function in $G$-space can be written ! $$ \chi_{\alpha\beta,\alpha'\beta'}({\bf G},{\bf G}',{\bf q},\omega)= ! \frac{1}{N_k\Omega}\sum_{i{\bf k},j{\bf k}+{\bf q}} ! (f_{i{\bf k}}-f_{j{\bf k}}) ! \frac{\left[Z_{i{\bf k},j{\bf k}+{\bf q}}^{\alpha\beta}({\bf G})\right]^* ! Z_{i{\bf k},j{\bf k}+{\bf q}}^{\alpha'\beta'}({\bf G}')} ! {w+(\varepsilon_{i{\bf k}}-\varepsilon_{j{\bf k}+{\bf q}})+i\eta}. $$ ! ! !REVISION HISTORY: ! Created March 2012 (SS and JKD) !EOP !BOC implicit none ! local variables integer, intent(in) :: ik integer(omp_lock_kind), intent(inout) :: lock(nwrf) real(8), intent(in) :: vqpl(3),jlgqr(njcmax,nspecies,ngrf) complex(8), intent(in) :: ylmgq(lmmaxo,ngrf),sfacgq(ngrf,natmtot) complex(8), intent(inout) :: chi0(ngrf,4,ngrf,4,nwrf) ! local variables logical tz(4) integer isym,jk,jkq,iw integer nst,nstq,ist,jst,kst,lst integer ig,jg,a,b,i,j,nthd real(8) vkql(3),ei,ej,eij,t1 complex(8) z1 ! automatic arrays integer idx(nstsv),idxq(nstsv) integer ngp(nspnfv),ngpq(nspnfv) ! allocatable arrays integer, allocatable :: igpig(:,:),igpqig(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(4), allocatable :: wfmtq(:,:,:,:),wfirq(:,:,:) complex(4), allocatable :: crhomt(:,:),crhoir(:) complex(8), allocatable :: zrhoig(:,:),zw(:),c(:,:,:,:) if (.not.spinpol) then write(*,*) write(*,'("Error(genspchi0): spin-unpolarised calculation")') write(*,*) stop end if ! k+q-vector in lattice coordinates vkql(1:3)=vkl(1:3,ik)+vqpl(1:3) ! equivalent reduced k-points for k and k+q jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) call findkpt(vkql,isym,jkq) ! count and index states at k and k+q in energy window nst=0 do ist=1,nstsv if (abs(evalsv(ist,jk)-efermi) > emaxrf) cycle nst=nst+1 idx(nst)=ist end do nstq=0 do ist=1,nstsv if (abs(evalsv(ist,jkq)-efermi) > emaxrf) cycle nstq=nstq+1 idxq(nstq)=ist end do ! generate the wavefunctions for all states at k and k+q in energy window allocate(igpig(ngkmax,nspnfv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfir(ngtc,nspinor,nst)) call genwfsvp_sp(.false.,.false.,nst,idx,ngdgc,igfc,vkl(:,ik),ngp,igpig,wfmt, & ngtc,wfir) deallocate(igpig) allocate(igpqig(ngkmax,nspnfv)) allocate(wfmtq(npcmtmax,natmtot,nspinor,nstq),wfirq(ngtc,nspinor,nstq)) call genwfsvp_sp(.false.,.false.,nstq,idxq,ngdgc,igfc,vkql,ngpq,igpqig,wfmtq, & ngtc,wfirq) deallocate(igpqig) call holdthd(nst,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(crhomt,crhoir,zrhoig,zw,c) & !$OMP PRIVATE(jst,kst,lst,ei,ej,eij,t1) & !$OMP PRIVATE(iw,i,j,a,b,tz,ig,jg,z1) & !$OMP NUM_THREADS(nthd) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) allocate(zrhoig(ngrf,4),zw(nwrf),c(ngrf,4,ngrf,4)) !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nst kst=idx(ist) ei=evalsv(kst,jk) do jst=1,nstq lst=idxq(jst) t1=wkptnr*omega*(occsv(kst,jk)-occsv(lst,jkq)) if (abs(t1) < 1.d-8) cycle ej=evalsv(lst,jkq) eij=ei-ej ! frequency-dependent part in response function formula for all frequencies do iw=1,nwrf zw(iw)=t1/(eij+wrf(iw)) end do ! compute the complex density in G+q-space i=0 do a=1,2 do b=1,2 i=i+1 ! find which contributions are zero for collinear case tz(i)=.false. if (.not.ncmag) then if (((a == 1).and.(kst > nstfv)).or. & ((a == 2).and.(kst <= nstfv)).or. & ((b == 1).and.(lst > nstfv)).or. & ((b == 2).and.(lst <= nstfv))) then tz(i)=.true. cycle end if end if call gencrho(.true.,.false.,ngtc,wfmt(:,:,a,ist),wfir(:,a,ist), & wfmtq(:,:,b,jst),wfirq(:,b,jst),crhomt,crhoir) call zftcf(ngrf,jlgqr,ylmgq,ngrf,sfacgq,crhomt,crhoir,zrhoig(:,i)) end do end do ! Hermitian part of matrix do j=1,4 if (tz(j)) cycle do jg=1,ngrf z1=conjg(zrhoig(jg,j)) do i=1,4 if (tz(i)) cycle do ig=1,ngrf c(ig,i,jg,j)=zrhoig(ig,i)*z1 end do end do end do end do do iw=1,nwrf z1=zw(iw) call omp_set_lock(lock(iw)) do j=1,4 if (tz(j)) cycle do jg=1,ngrf do i=1,4 if (tz(i)) cycle call zaxpy(ngrf,z1,c(:,i,jg,j),1,chi0(:,i,jg,j,iw),1) end do end do end do call omp_unset_lock(lock(iw)) end do ! end loop over jst end do ! end loop over ist end do !$OMP END DO deallocate(crhomt,crhoir,zrhoig,zw,c) !$OMP END PARALLEL call freethd(nthd) deallocate(wfmt,wfmtq,wfir,wfirq) end subroutine !EOC elk-10.4.5/src/PaxHeaders/potefield.f900000644000000000000000000000013014760372376014531 xustar0029 mtime=1740764414.52736024 30 atime=1740764413.217353439 29 ctime=1740764414.52736024 elk-10.4.5/src/potefield.f900000644002504400250440000000345114760372376017260 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potefield use modmain implicit none ! local variables integer is,ia,ias integer nr,nri,ir integer i,i1,i2,i3 real(8) e,tp(2),r,t1,t2 real(8) v0,e00,elm(-1:1) real(8) v1(3),v2(3) ! constant added to potential so that it is zero at the unit cell center v1(:)=0.5d0*(avec(:,1)+avec(:,2)+avec(:,3)) v0=dot_product(efieldc(:),v1(:)) ! determine the electric field vector in spherical coordinates call sphcrd(efieldc,e,tp) ! coefficients for real spherical harmonics R_1-1, R_10 and R_11 t1=e*sqrt(fourpi/3.d0) elm(-1)=t1*sin(tp(1))*sin(tp(2)) elm(0)=-t1*cos(tp(1)) elm(1)=t1*sin(tp(1))*cos(tp(2)) ! muffin-tin potential do is=1,nspecies nr=nrmt(is) nri=nrmti(is) do ia=1,natoms(is) ias=idxas(ia,is) ! coefficient for R_00 e00=v0-dot_product(efieldc(:),atposc(:,ia,is)) e00=e00*y00i i=1 do ir=1,nr r=rsp(ir,is) vclmt(i,ias)=vclmt(i,ias)+e00 vclmt(i+1,ias)=vclmt(i+1,ias)+elm(-1)*r vclmt(i+2,ias)=vclmt(i+2,ias)+elm(0)*r vclmt(i+3,ias)=vclmt(i+3,ias)+elm(1)*r if (ir <= nri) then i=i+lmmaxi else i=i+lmmaxo end if end do end do end do ! interstitial potential t2=0.5d0*vmaxefc ir=0 do i3=0,ngridg(3)-1 v1(3)=dble(i3)/dble(ngridg(3)) do i2=0,ngridg(2)-1 v1(2)=dble(i2)/dble(ngridg(2)) do i1=0,ngridg(1)-1 v1(1)=dble(i1)/dble(ngridg(1)) ir=ir+1 call r3mv(avec,v1,v2) t1=efieldc(1)*v2(1)+efieldc(2)*v2(2)+efieldc(3)*v2(3) t1=v0-t1 if (abs(t1) < vmaxefc) then vclir(ir)=vclir(ir)+t1 else vclir(ir)=vclir(ir)+sign(t2,t1) end if end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/rhoinit.f900000644000000000000000000000013214760372376014234 xustar0030 mtime=1740764414.528360245 30 atime=1740764413.219353449 30 ctime=1740764414.528360245 elk-10.4.5/src/rhoinit.f900000644002504400250440000000743314760372376016765 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rhoinit ! !INTERFACE: subroutine rhoinit ! !USES: use modmain use modomp ! !DESCRIPTION: ! Initialises the crystal charge density. Inside the muffin-tins it is set to ! the spherical atomic density. In the interstitial region it is taken to be ! constant such that the total charge is correct. Requires that the atomic ! densities have already been calculated. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! local variables integer lmax,is,ia,ias,nthd integer nr,nri,nro,nrs,iro,ir integer nrc,nrci,irco,irc integer l,lm,i0,i1,ig,ifg real(8) x,sm,t1,t2 complex(8) z1,z2 ! automatic arrays real(8) ffg(ngvc),wr(nrspmax),jl(0:lmaxi,nrcmtmax) complex(8) zfmt(npcmtmax),zfft(ngtc) lmax=min(lmaxi,1) ! compute the superposition of all the atomic density tails zfft(1:ngtc)=0.d0 call holdthd(nspecies,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ffg,wr,nr,nrs,nro,ig) & !$OMP PRIVATE(t1,t2,sm,ir,x,ia,ias,ifg) & !$OMP REDUCTION(+:zfft) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do is=1,nspecies nr=nrmt(is) nrs=nrsp(is) nro=nrs-nr+1 ! determine the weights for the radial integral call wsplint(nro,rsp(nr,is),wr(nr)) do ig=1,ngvc t1=gc(ig) ! spherical bessel function j_0(x) times the atomic density tail if (t1 > epslat) then t2=1.d0/t1 sm=0.d0 do ir=nr,nrs x=t1*rsp(ir,is) sm=sm+t2*sin(x)*rhosp(ir,is)*rsp(ir,is)*wr(ir) end do else sm=sum(rhosp(nr:nrs,is)*(rsp(nr:nrs,is)**2)*wr(nr:nrs)) end if ! apply low-pass filter t1=sm*exp(-4.d0*(gc(ig)/gmaxvr)**2) ffg(ig)=(fourpi/omega)*t1 end do do ia=1,natoms(is) ias=idxas(ia,is) do ig=1,ngvc ifg=igfc(ig) zfft(ifg)=zfft(ifg)+ffg(ig)*conjg(sfacg(ig,ias)) end do end do end do !$OMP END PARALLEL DO call freethd(nthd) ! compute the tails in each muffin-tin call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(jl,zfmt,is,nrc,nrci) & !$OMP PRIVATE(irco,ig,ifg,irc,x) & !$OMP PRIVATE(z1,z2,lm,l,i0,i1) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) irco=nrci+1 zfmt(1:npcmt(is))=0.d0 do ig=1,ngvc ifg=igfc(ig) do irc=1,nrc x=gc(ig)*rcmt(irc,is) call sbessel(lmax,x,jl(:,irc)) end do z1=zfft(ifg)*sfacg(ig,ias) do l=0,lmax do lm=l**2+1,(l+1)**2 z2=z1*conjg(ylmg(lm,ig)) i1=lmmaxi*(nrci-1)+lm zfmt(lm:i1:lmmaxi)=zfmt(lm:i1:lmmaxi)+jl(l,1:nrci)*z2 i0=i1+lmmaxi i1=lmmaxo*(nrc-irco)+i0 zfmt(i0:i1:lmmaxo)=zfmt(i0:i1:lmmaxo)+jl(l,irco:nrc)*z2 end do end do end do call ztorfmt(nrc,nrci,zfmt,rhomt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! convert the density from a coarse to a fine radial mesh call rfmtctof(rhomt) ! add the atomic charge density and the excess charge in each muffin-tin t1=chgexs/omega do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 i1=lmmaxi*(nri-1)+1 rhomt(1:i1:lmmaxi,ias)=rhomt(1:i1:lmmaxi,ias)+(t1+rhosp(1:nri,is))*y00i i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 rhomt(i0:i1:lmmaxo,ias)=rhomt(i0:i1:lmmaxo,ias)+(t1+rhosp(iro:nr,is))*y00i end do ! deallocate the global array rhosp as it is not used again deallocate(rhosp) ! interstitial density determined from the atomic tails and excess charge call zfftifc(3,ngdgc,1,zfft) do ir=1,ngtc rhoir(ir)=dble(zfft(ir))+t1 ! make sure that the density is always positive if (rhoir(ir) < 1.d-10) rhoir(ir)=1.d-10 end do ! convert the interstitial density from coarse to fine grid call rfirctof(rhoir,rhoir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/eveqnsv.f900000644000000000000000000000013214760372376014247 xustar0030 mtime=1740764414.530360255 30 atime=1740764413.221353459 30 ctime=1740764414.530360255 elk-10.4.5/src/eveqnsv.f900000644002504400250440000002673214760372376017003 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2010 J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl, ! F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnsv(ngp,igpig,vgpc,apwalm,evalfv,evecfv,evalsvp,evecsv) use modmain use moddftu use modomp implicit none ! arguments integer, intent(in) :: ngp,igpig(ngkmax) real(8), intent(in) :: vgpc(3,ngkmax) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) real(8), intent(in) :: evalfv(nstfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv) real(8), intent(out) :: evalsvp(nstsv) complex(8), intent(out) :: evecsv(nstsv,nstsv) ! local variables logical todsb,socz integer ld,ist,jst,ispn,is,ias integer nrc,nrci,nrco,irco,irc integer l,lm,nm,npc,npc2,npci,ipco integer ngp2,igp,i0,i,j,nthd real(8) ca,a(3),asp(3,3),t1 real(8) ts0,ts1 complex(8) z1,z2,z3 complex(4) c1 ! automatic arrays complex(8) wfmt2(npcmtmax),wfmt4(npcmtmax,3) complex(8) wfmt31(npcmtmax),wfmt32(npcmtmax),wfmt33(npcmtmax) complex(4) wfmt5(npcmtmax),wfgp1(ngkmax),wfgp2(ngkmax),wfgp3(ngkmax) complex(4) wfir1(ngtc),wfir2(ngtc) ! allocatable arrays complex(4), allocatable :: wfmt0(:,:),wfgp0(:,:) complex(8), allocatable :: wfmt1(:,:) ! external functions real(4), external :: sdot complex(4), external :: cdotc ! no calculation of second-variational eigenvectors if (.not.tevecsv) then evalsvp(1:nstsv)=evalfv(1:nstsv) evecsv(1:nstsv,1:nstsv)=0.d0 do i=1,nstsv evecsv(i,i)=1.d0 end do return end if call timesec(ts0) ! coupling constant of the external A-field (-1/c) ca=-1.d0/solsc if (tafield) a(1:3)=ca*afieldc(1:3) if (tafsp) asp(1:3,1:3)=ca*afspc(1:3,1:3) ! check if the off-diagonal spin block of the Hamiltonian is required todsb=(spinpol.and.(ncmag.or.spinorb)) ! special case of spin-orbit coupling and collinear magnetism socz=(spinorb.and.cmagz) ld=lmmaxdm*nspinor call holdthd(nstfv,nthd) ! zero the second-variational Hamiltonian (stored in the eigenvector array) evecsv(1:nstsv,1:nstsv)=0.d0 ! set the diagonal elements equal to the first-variational eigenvalues do ispn=1,nspinor do ist=1,nstfv i=nstfv*(ispn-1)+ist evecsv(i,i)=evalfv(ist) end do end do !-------------------------! ! muffin-tin part ! !-------------------------! allocate(wfmt0(npcmtmax,nstfv),wfmt1(npcmtmax,nstfv)) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfmt2,wfmt31,wfmt32,wfmt33,wfmt4,wfmt5) & !$OMP PRIVATE(ias,is,nrc,nrci,nrco,irco) & !$OMP PRIVATE(npc,npc2,npci,ipco,ist,jst,irc) & !$OMP PRIVATE(t1,i0,i,j,l,nm,lm,z1,z2,z3) & !$OMP NUM_THREADS(nthd) ! begin loop over atoms do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci irco=nrci+1 npc=npcmt(is) npc2=npc*2 npci=npcmti(is) ipco=npci+1 ! compute the first-variational wavefunctions !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv call wfmtfv(ias,ngp,apwalm(:,:,:,ias),evecfv(:,ist),wfmt1(:,ist)) ! multiply wavefunction by integration weights and store as single-precision call zcfmtwr(nrc,nrci,wr2cmt(:,is),wfmt1(:,ist),wfmt0(:,ist)) end do !$OMP END DO ! begin loop over states !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstfv if (spinpol) then ! convert wavefunction to spherical coordinates call zbsht(nrc,nrci,wfmt1(:,jst),wfmt2) ! apply Kohn-Sham effective magnetic field wfmt32(1:npc)=bsmt(1:npc,ias,ndmag)*wfmt2(1:npc) ! convert to spherical harmonics call zfsht(nrc,nrci,wfmt32,wfmt31) ! non-collinear magnetic field if (socz) then wfmt33(1:npc)=0.d0 else if (ncmag) then wfmt32(1:npc)=cmplx(bsmt(1:npc,ias,1),-bsmt(1:npc,ias,2),8)*wfmt2(1:npc) call zfsht(nrc,nrci,wfmt32,wfmt33) end if wfmt32(1:npc)=-wfmt31(1:npc) ! apply spin-orbit coupling if required if (spinorb) then call lopzflmn(lmaxi,nrci,lmmaxi,wfmt1(1,jst),wfmt4,wfmt4(1,2), & wfmt4(1,3)) call lopzflmn(lmaxo,nrco,lmmaxo,wfmt1(ipco,jst),wfmt4(ipco,1), & wfmt4(ipco,2),wfmt4(ipco,3)) ! inner part of muffin-tin do irc=1,nrci t1=socfr(irc,ias) i0=lmmaxi*(irc-1) do i=i0+1,i0+lmmaxi wfmt31(i)=wfmt31(i)+t1*wfmt4(i,3) wfmt32(i)=wfmt32(i)-t1*wfmt4(i,3) wfmt33(i)=wfmt33(i)+t1*(wfmt4(i,1)+zmi*wfmt4(i,2)) end do end do ! outer part of muffin-tin do irc=irco,nrc t1=socfr(irc,ias) i0=npci+lmmaxo*(irc-irco) do i=i0+1,i0+lmmaxo wfmt31(i)=wfmt31(i)+t1*wfmt4(i,3) wfmt32(i)=wfmt32(i)-t1*wfmt4(i,3) wfmt33(i)=wfmt33(i)+t1*(wfmt4(i,1)+zmi*wfmt4(i,2)) end do end do end if else wfmt31(1:npc)=0.d0 end if ! apply muffin-tin DFT+U potential matrix if required if (tvmatmt) then do l=0,lmaxdm if (tvmmt(l,ias)) then nm=2*l+1 lm=l**2+1 i=npci+lm if (l <= lmaxi) then call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,1,lm,1,ias),ld, & wfmt1(lm,jst),lmmaxi,zone,wfmt31(lm),lmmaxi) end if call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,1,lm,1,ias),ld, & wfmt1(i,jst),lmmaxo,zone,wfmt31(i),lmmaxo) if (spinpol) then if (l <= lmaxi) then call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,2,lm,2,ias),ld, & wfmt1(lm,jst),lmmaxi,zone,wfmt32(lm),lmmaxi) end if call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,2,lm,2,ias),ld, & wfmt1(i,jst),lmmaxo,zone,wfmt32(i),lmmaxo) if (todsb) then if (l <= lmaxi) then call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,1,lm,2,ias),ld, & wfmt1(lm,jst),lmmaxi,zone,wfmt33(lm),lmmaxi) end if call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,1,lm,2,ias),ld, & wfmt1(i,jst),lmmaxo,zone,wfmt33(i),lmmaxo) end if end if end if end do end if ! apply vector potential if required if (tafield.or.tafsp) then call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is),wfmt1(:,jst), & npcmtmax,wfmt4) if (tafield) then do i=1,npc z1=zmi*(a(1)*wfmt4(i,1)+a(2)*wfmt4(i,2)+a(3)*wfmt4(i,3)) wfmt31(i)=wfmt31(i)+z1 if (spinpol) wfmt32(i)=wfmt32(i)+z1 end do end if ! apply spin-dependent vector potential if required if (tafsp) then do i=1,npc z3=zmi*(asp(1,3)*wfmt4(i,1)+asp(2,3)*wfmt4(i,2)+asp(3,3)*wfmt4(i,3)) wfmt31(i)=wfmt31(i)+z3 wfmt32(i)=wfmt32(i)-z3 if (ncmag) then z1=asp(1,1)*wfmt4(i,1)+asp(2,1)*wfmt4(i,2)+asp(3,1)*wfmt4(i,3) z2=asp(1,2)*wfmt4(i,1)+asp(2,2)*wfmt4(i,2)+asp(3,2)*wfmt4(i,3) wfmt33(i)=wfmt33(i)+zmi*z1-z2 end if end do end if end if ! add to second-variational Hamiltonian matrix ! upper diagonal block wfmt5(1:npc)=wfmt31(1:npc) do ist=1,jst-1 evecsv(ist,jst)=evecsv(ist,jst)+cdotc(npc,wfmt0(:,ist),1,wfmt5,1) end do evecsv(jst,jst)=evecsv(jst,jst)+sdot(npc2,wfmt0(:,jst),1,wfmt5,1) if (spinpol) then j=jst+nstfv ! lower diagonal block wfmt5(1:npc)=wfmt32(1:npc) do ist=1,jst-1 i=ist+nstfv evecsv(i,j)=evecsv(i,j)+cdotc(npc,wfmt0(:,ist),1,wfmt5,1) end do evecsv(j,j)=evecsv(j,j)+sdot(npc2,wfmt0(:,jst),1,wfmt5,1) ! off-diagonal block if (todsb) then wfmt5(1:npc)=wfmt33(1:npc) do ist=1,nstfv evecsv(ist,j)=evecsv(ist,j)+cdotc(npc,wfmt0(:,ist),1,wfmt5,1) end do end if end if ! end loop over states end do !$OMP END DO ! end loop over atoms end do !$OMP END PARALLEL deallocate(wfmt0,wfmt1) !---------------------------! ! interstitial part ! !---------------------------! if (spinpol.or.tafield) then if (socz) todsb=.false. ngp2=ngp*2 allocate(wfgp0(ngp,nstfv)) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfir1,wfir2,wfgp1,wfgp2,wfgp3) & !$OMP PRIVATE(ist,jst,igp,t1,c1,i,j) & !$OMP NUM_THREADS(nthd) ! make single-precision copy of wavefunction !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv wfgp0(1:ngp,ist)=evecfv(1:ngp,ist) end do !$OMP END DO ! begin loop over states !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstfv wfir1(1:ngtc)=0.e0 do igp=1,ngp wfir1(igfc(igpig(igp)))=wfgp0(igp,jst) end do ! Fourier transform wavefunction to real-space call cfftifc(3,ngdgc,1,wfir1) ! multiply with magnetic field and transform to G-space if (spinpol) then wfir2(1:ngtc)=bsirc(1:ngtc,ndmag)*wfir1(1:ngtc) call cfftifc(3,ngdgc,-1,wfir2) do igp=1,ngp wfgp1(igp)=wfir2(igfc(igpig(igp))) end do wfgp2(1:ngp)=-wfgp1(1:ngp) if (ncmag) then wfir2(1:ngtc)=cmplx(bsirc(1:ngtc,1),-bsirc(1:ngtc,2),8)*wfir1(1:ngtc) call cfftifc(3,ngdgc,-1,wfir2) do igp=1,ngp wfgp3(igp)=wfir2(igfc(igpig(igp))) end do end if else wfgp1(1:ngp)=0.e0 end if ! apply vector potential if required if (tafield) then wfir1(1:ngtc)=0.e0 do igp=1,ngp t1=a(1)*vgpc(1,igp)+a(2)*vgpc(2,igp)+a(3)*vgpc(3,igp) wfir1(igfc(igpig(igp)))=t1*wfgp0(igp,jst) end do call cfftifc(3,ngdgc,1,wfir1) wfir1(1:ngtc)=wfir1(1:ngtc)*cfrc(1:ngtc) call cfftifc(3,ngdgc,-1,wfir1) do igp=1,ngp c1=wfir1(igfc(igpig(igp))) wfgp1(igp)=wfgp1(igp)+c1 if (spinpol) wfgp2(igp)=wfgp2(igp)+c1 end do end if ! apply spin-dependent vector potential if required if (tafsp) then do j=1,3 if (sum(abs(asp(1:3,j))) < 1.d-8) cycle wfir1(1:ngtc)=0.e0 do igp=1,ngp t1=asp(1,j)*vgpc(1,igp)+asp(2,j)*vgpc(2,igp)+asp(3,j)*vgpc(3,igp) wfir1(igfc(igpig(igp)))=t1*wfgp0(igp,jst) end do call cfftifc(3,ngdgc,1,wfir1) wfir1(1:ngtc)=wfir1(1:ngtc)*cfrc(1:ngtc) call cfftifc(3,ngdgc,-1,wfir1) if (j == 1) then do igp=1,ngp wfgp3(igp)=wfgp3(igp)+wfir1(igfc(igpig(igp))) end do else if (j == 2) then do igp=1,ngp c1=wfir1(igfc(igpig(igp))) wfgp3(igp)=wfgp3(igp)+cmi*c1 end do else do igp=1,ngp c1=wfir1(igfc(igpig(igp))) wfgp1(igp)=wfgp1(igp)+c1 wfgp2(igp)=wfgp2(igp)-c1 end do end if end do end if ! add to second-variational Hamiltonian matrix ! upper diagonal block do ist=1,jst-1 evecsv(ist,jst)=evecsv(ist,jst)+cdotc(ngp,wfgp0(:,ist),1,wfgp1,1) end do evecsv(jst,jst)=evecsv(jst,jst)+sdot(ngp2,wfgp0(:,jst),1,wfgp1,1) if (spinpol) then j=jst+nstfv ! lower diagonal block do ist=1,jst-1 i=ist+nstfv evecsv(i,j)=evecsv(i,j)+cdotc(ngp,wfgp0(:,ist),1,wfgp2,1) end do evecsv(j,j)=evecsv(j,j)+sdot(ngp2,wfgp0(:,jst),1,wfgp2,1) ! off-diagonal block if (todsb) then do ist=1,nstfv evecsv(ist,j)=evecsv(ist,j)+cdotc(ngp,wfgp0(:,ist),1,wfgp3,1) end do end if end if ! end loop over states end do !$OMP END DO !$OMP END PARALLEL deallocate(wfgp0) end if call freethd(nthd) if (ncmag.or.spinorb.or.(.not.spinpol)) then ! spins are coupled; or spin-unpolarised: full diagonalisation call eveqnzh(nstsv,nstsv,evecsv,evalsvp) else ! spins not coupled: block diagonalise H call eveqnzh(nstfv,nstsv,evecsv,evalsvp) evecsv(nstfv+1:nstsv,1:nstfv)=0.d0 evecsv(1:nstfv,nstfv+1:nstsv)=0.d0 i=nstfv+1 call eveqnzh(nstfv,nstsv,evecsv(i,i),evalsvp(i)) end if call timesec(ts1) !$OMP ATOMIC timesv=timesv+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/roteuler.f900000644000000000000000000000012714760372376014425 xustar0029 mtime=1740764414.53136026 29 atime=1740764413.22335347 29 ctime=1740764414.53136026 elk-10.4.5/src/roteuler.f900000644002504400250440000000535114760372376017147 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: roteuler ! !INTERFACE: subroutine roteuler(rot,ang) ! !INPUT/OUTPUT PARAMETERS: ! rot : proper rotation matrix (in,real(3,3)) ! ang : Euler angles (alpha, beta, gamma) (out,real(3)) ! !DESCRIPTION: ! Given a rotation matrix ! \begin{align*} ! &R(\alpha,\beta,\gamma)=\\ ! &\left(\begin{matrix} ! \cos\gamma\cos\beta\cos\alpha-\sin\gamma\sin\alpha & ! \cos\gamma\cos\beta\sin\alpha+\sin\gamma\cos\alpha & ! -\cos\gamma\sin\beta \\ ! -\sin\gamma\cos\beta\cos\alpha-\cos\gamma\sin\alpha & ! -\sin\gamma\cos\beta\sin\alpha+\cos\gamma\cos\alpha & ! \sin\gamma\sin\beta \\ ! \sin\beta\cos\alpha & ! \sin\beta\sin\alpha & ! \cos\beta ! \end{matrix}\right), ! \end{align*} ! this routine determines the Euler angles, $(\alpha,\beta,\gamma)$. This ! corresponds to the so-called `$y$-convention', which involves the following ! successive rotations of the coordinate system: ! \begin{itemize} ! \item[1.]{The $x_1$-, $x_2$-, $x_3$-axes are rotated anticlockwise through ! an angle $\alpha$ about the $x_3$ axis} ! \item[2.]{The $x_1'$-, $x_2'$-, $x_3'$-axes are rotated anticlockwise ! through an angle $\beta$ about the $x_2'$ axis} ! \item[3.]{The $x_1''$-, $x_2''$-, $x_3''$-axes are rotated anticlockwise ! through an angle $\gamma$ about the $x_3''$ axis} ! \end{itemize} ! Note that the Euler angles are not necessarily unique for a given rotation ! matrix. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) ! Fixed problem thanks to Frank Wagner, June 2013 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rot(3,3) real(8), intent(out) :: ang(3) ! local variables real(8), parameter :: eps=1.d-8 real(8), parameter :: pi=3.1415926535897932385d0 real(8) det ! find the determinant det=rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) & +rot(2,1)*(rot(3,2)*rot(1,3)-rot(1,2)*rot(3,3)) & +rot(3,1)*(rot(1,2)*rot(2,3)-rot(2,2)*rot(1,3)) if (abs(det-1.d0) > eps) then write(*,*) write(*,'("Error(roteuler): matrix improper or not unitary")') write(*,'(" Determinant : ",G18.10)') det write(*,*) stop end if if ((abs(rot(3,1)) > eps).or.(abs(rot(3,2)) > eps)) then ang(1)=atan2(rot(3,2),rot(3,1)) if (abs(rot(3,1)) > abs(rot(3,2))) then ang(2)=atan2(rot(3,1)/cos(ang(1)),rot(3,3)) else ang(2)=atan2(rot(3,2)/sin(ang(1)),rot(3,3)) end if ang(3)=atan2(rot(2,3),-rot(1,3)) else ang(1)=atan2(rot(1,2),rot(1,1)) if (rot(3,3) > 0.d0) then ang(2)=0.d0 ang(3)=0.d0 else ang(2)=pi ang(3)=pi end if end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/genrmesh.f900000644000000000000000000000013114760372376014367 xustar0030 mtime=1740764414.532360266 29 atime=1740764413.22535348 30 ctime=1740764414.532360266 elk-10.4.5/src/genrmesh.f900000644002504400250440000001045514760372376017117 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genrmesh ! !INTERFACE: subroutine genrmesh ! !USES: use modmain use modvars ! !DESCRIPTION: ! Generates the coarse and fine radial meshes for each atomic species in the ! crystal. Also determines which points are in the inner part of the ! muffin-tin using the value of {\tt fracinr}. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) !EOP !BOC implicit none ! local variables integer is,nr,nrc,ir,irc,l real(8) t1 ! estimate the number of radial mesh points to infinity nrspmax=1 do is=1,nspecies ! logarithmic mesh t1=log(rmaxsp(is)/rminsp(is))/log(rmt(is)/rminsp(is)) t1=dble(nrmt(is)-1)*t1 nrsp(is)=nint(t1)+1 nrspmax=max(nrspmax,nrsp(is)) end do ! compute and store (R_mt)ˡ if (allocated(rmtl)) deallocate(rmtl) allocate(rmtl(0:lmaxo+3,nspecies)) do is=1,nspecies rmtl(0,is)=1.d0 do l=1,lmaxo+3 rmtl(l,is)=rmtl(l-1,is)*rmt(is) end do end do ! generate the radial meshes if (allocated(rsp)) deallocate(rsp) allocate(rsp(nrspmax,nspecies)) if (allocated(rlmt)) deallocate(rlmt) allocate(rlmt(nrmtmax,-lmaxo-1:lmaxo+2,nspecies)) if (allocated(wrmt)) deallocate(wrmt) allocate(wrmt(nrmtmax,nspecies)) if (allocated(wr2mt)) deallocate(wr2mt) allocate(wr2mt(nrmtmax,nspecies)) if (allocated(wprmt)) deallocate(wprmt) allocate(wprmt(4,nrmtmax,nspecies)) if (allocated(wcrmt)) deallocate(wcrmt) allocate(wcrmt(12,nrmtmax,nspecies)) do is=1,nspecies ! generate logarithmic radial mesh t1=log(rmt(is)/rminsp(is))/dble(nrmt(is)-1) do ir=1,nrsp(is) rsp(ir,is)=rminsp(is)*exp(dble(ir-1)*t1) end do ! calculate rˡ on the fine radial mesh nr=nrmt(is) rlmt(1:nr,-1,is)=1.d0/rsp(1:nr,is) rlmt(1:nr,0,is)=1.d0 rlmt(1:nr,1,is)=rsp(1:nr,is) do l=-2,-lmaxo-1,-1 rlmt(1:nr,l,is)=rlmt(1:nr,l+1,is)*rlmt(1:nr,-1,is) end do do l=2,lmaxo+2 rlmt(1:nr,l,is)=rlmt(1:nr,l-1,is)*rlmt(1:nr,1,is) end do ! determine the weights for spline integration on the fine radial mesh call wsplint(nr,rsp(:,is),wrmt(:,is)) ! multiply by r² and store in separate array wr2mt(1:nr,is)=wrmt(1:nr,is)*rlmt(1:nr,2,is) ! determine the weights for partial integration on fine radial mesh call wsplintp(nr,rsp(:,is),wprmt(:,:,is)) ! determine the weights for the spline coefficients call wspline(nr,rsp(:,is),wcrmt(:,:,is)) end do ! determine the fraction of the muffin-tin radius which defines the inner part if (fracinr < 0.d0) fracinr=sqrt(dble(lmmaxi)/dble(lmmaxo)) ! set up the coarse radial meshes and find the inner part of the muffin-tin ! where rho is calculated with lmaxi if (allocated(rcmt)) deallocate(rcmt) allocate(rcmt(nrcmtmax,nspecies)) if (allocated(rlcmt)) deallocate(rlcmt) allocate(rlcmt(nrcmtmax,-lmaxo-1:lmaxo+2,nspecies)) if (allocated(wr2cmt)) deallocate(wr2cmt) allocate(wr2cmt(nrcmtmax,nspecies)) if (allocated(wprcmt)) deallocate(wprcmt) allocate(wprcmt(4,nrcmtmax,nspecies)) if (allocated(wcrcmt)) deallocate(wcrcmt) allocate(wcrcmt(12,nrcmtmax,nspecies)) do is=1,nspecies t1=fracinr*rmt(is) nrmti(is)=1 nrcmti(is)=1 do ir=1,nrmt(is),lradstp irc=(ir-1)/lradstp+1 rcmt(irc,is)=rsp(ir,is) if (rsp(ir,is) < t1) then nrmti(is)=ir nrcmti(is)=irc end if end do ! store rˡ on the coarse radial mesh do l=-lmaxo-1,lmaxo+2 do ir=1,nrmt(is),lradstp irc=(ir-1)/lradstp+1 rlcmt(irc,l,is)=rlmt(ir,l,is) end do end do ! determine the weights for spline integration on the coarse radial mesh nrc=nrcmt(is) call wsplint(nrc,rcmt(:,is),wr2cmt(:,is)) ! multiply by r² wr2cmt(1:nrc,is)=wr2cmt(1:nrc,is)*rlcmt(1:nrc,2,is) ! determine the weights for partial integration on coarse radial mesh call wsplintp(nrc,rcmt(:,is),wprcmt(:,:,is)) ! determine the weights for the spline coefficients call wspline(nrc,rcmt(:,is),wcrcmt(:,:,is)) end do ! write to VARIABLES.OUT if (wrtvars) then call writevars('nrsp',nv=nspecies,iva=nrsp) call writevars('nrmt',nv=nspecies,iva=nrmt) call writevars('nrmti',nv=nspecies,iva=nrmti) call writevars('lradstp',iv=lradstp) call writevars('nrcmt',nv=nspecies,iva=nrcmt) call writevars('nrcmti',nv=nspecies,iva=nrcmti) do is=1,nspecies call writevars('rsp',nv=nrmt(is),rva=rsp(:,is)) end do end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/splint.f900000644000000000000000000000013114760372376014070 xustar0030 mtime=1740764414.533360271 29 atime=1740764413.22735349 30 ctime=1740764414.533360271 elk-10.4.5/src/splint.f900000644002504400250440000000340514760372376016615 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function splint(n,x,f) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x(n),f(n) ! local variables integer i real(8) x0,x1,x2,x3,y0,y1,y2,y3 real(8) t0,t1,t2,t3,t4,t5,t6,t7 ! external functions real(8), external :: polynm if (n <= 4) then splint=polynm(-1,n,x,f,x(n)) return end if ! fit piecewise cubic spline to data and integrate x0=x(1) x1=x(2)-x0; x2=x(3)-x0; x3=x(4)-x0 t4=x1-x2; t5=x1-x3; t6=x2-x3 y0=f(1) y1=f(2)-y0; y2=f(3)-y0; y3=f(4)-y0 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=0.5d0/(t3*t4*t5*t6) t3=t3*y2 t7=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 y1=t3*t6-t1*t5; y3=t2*t5-t3*t4; y2=t1*t4-t2*t6 t1=x1*y1+x2*y2+x3*y3 t2=y1+y2+y3 splint=x2*(y0+t0*(t1+x2*(0.5d0*t7*x2-0.6666666666666666667d0*t2))) do i=3,n-3 x0=x(i) x1=x(i-1)-x0; x2=x(i+1)-x0; x3=x(i+2)-x0 t4=x1-x2; t5=x1-x3; t6=x2-x3; t3=x1*x3 y0=f(i) y1=f(i-1)-y0; y2=f(i+1)-y0; y3=f(i+2)-y0 t1=x1*x2*y3; t2=x2*x3*y1 t0=0.5d0/(t3*t4*t5*t6) t3=t3*y2 t7=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 y1=t3*t6-t1*t5; y2=t1*t4-t2*t6; y3=t2*t5-t3*t4 t1=x1*y1+x2*y2+x3*y3 t2=y1+y2+y3 splint=splint+x2*(y0+t0*(t1+x2*(0.5d0*t7*x2-0.6666666666666666667d0*t2))) end do x0=x(n-2) x1=x(n-3)-x0; x2=x(n-1)-x0; x3=x(n)-x0 t4=x1-x2; t5=x1-x3; t6=x2-x3 y0=f(n-2) y1=f(n-3)-y0; y2=f(n-1)-y0; y3=f(n)-y0 t1=x1*x2; t2=x2*x3*y1; t3=x1*x3*y2 t0=0.5d0/(t1*t4*t5*t6) t1=t1*y3 t7=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 y1=t3*t6-t1*t5; y2=t1*t4-t2*t6; y3=t2*t5-t3*t4 t1=x1*y1+x2*y2+x3*y3 t2=y1+y2+y3 splint=splint+x3*(y0+t0*(t1+x3*(0.5d0*t7*x3-0.6666666666666666667d0*t2))) end function elk-10.4.5/src/PaxHeaders/wavefcr.f900000644000000000000000000000013214760372376014215 xustar0030 mtime=1740764414.535360281 30 atime=1740764413.229353501 30 ctime=1740764414.535360281 elk-10.4.5/src/wavefcr.f900000644002504400250440000000441014760372376016736 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2011 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine wavefcr(tsh,lrstp,is,ia,ist,m,ld,wfcr) use modmain implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: lrstp,is,ia,ist ! pass in m-1/2 integer, intent(in) :: m integer, intent(in) :: ld complex(4), intent(out) :: wfcr(ld,2) ! local variables integer ias,nr,nri,ir integer k,l,lm1,lm2 integer i,i1,i2 real(8) c1,c2,t0,t1,t2 l=lsp(ist,is) k=ksp(ist,is) if (l > lmaxo) then wfcr(:,:)=0.e0 return end if ias=idxas(ia,is) ! calculate the Clebsch-Gordon coefficients t1=sqrt(dble(l+m+1)/dble(2*l+1)) t2=sqrt(dble(l-m)/dble(2*l+1)) if (k == l+1) then c1=t1 c2=t2 else c1=t2 c2=-t1 end if if (abs(m) <= l) then lm1=l*(l+1)+m+1 else lm1=0 end if if (abs(m+1) <= l) then lm2=l*(l+1)+m+2 else lm2=0 end if nr=nrmt(is) nri=nrmti(is) ! zero the wavefunction if (lrstp == 1) then wfcr(1:npmt(is),1:2)=0.e0 else wfcr(1:npcmt(is),1:2)=0.e0 end if !----------------------------------! ! inner part of muffin-tin ! !----------------------------------! if (l > lmaxi) goto 10 if (tsh) then i1=lm1 i2=lm2 else i=0 end if do ir=1,nri,lrstp ! major component of radial wavefunction t0=rwfcr(ir,1,ist,ias)*rlmt(ir,-1,is) if (tsh) then if (lm1 > 0) wfcr(i1,1)=t0*c1 if (lm2 > 0) wfcr(i2,2)=t0*c2 i1=i1+lmmaxi i2=i2+lmmaxi else t1=t0*c1 t2=t0*c2 if (lm1 > 0) wfcr(i+1:i+lmmaxi,1)=t1*zbshti(1:lmmaxi,lm1) if (lm2 > 0) wfcr(i+1:i+lmmaxi,2)=t2*zbshti(1:lmmaxi,lm2) i=i+lmmaxi end if end do !----------------------------------! ! outer part of muffin-tin ! !----------------------------------! 10 continue if (lrstp == 1) then i=lmmaxi*nrmti(is) else i=lmmaxi*nrcmti(is) end if if (tsh) then i1=i+lm1 i2=i+lm2 end if do ir=nri+lrstp,nr,lrstp t0=rwfcr(ir,1,ist,ias)*rlmt(ir,-1,is) if (tsh) then if (lm1 > 0) wfcr(i1,1)=t0*c1 if (lm2 > 0) wfcr(i2,2)=t0*c2 i1=i1+lmmaxo i2=i2+lmmaxo else t1=t0*c1 t2=t0*c2 if (lm1 > 0) wfcr(i+1:i+lmmaxo,1)=t1*zbshto(1:lmmaxo,lm1) if (lm2 > 0) wfcr(i+1:i+lmmaxo,2)=t2*zbshto(1:lmmaxo,lm2) i=i+lmmaxo end if end do end subroutine elk-10.4.5/src/PaxHeaders/lopzflm.f900000644000000000000000000000013214760372376014243 xustar0030 mtime=1740764414.536360286 30 atime=1740764413.231353511 30 ctime=1740764414.536360286 elk-10.4.5/src/lopzflm.f900000644002504400250440000000360514760372376016771 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: lopzflm ! !INTERFACE: pure subroutine lopzflm(lmax,zflm,ld,zlflm) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum angular momentum (in,integer) ! zflm : coefficients of input spherical harmonic expansion ! (in,complex((lmax+1)**2)) ! ld : leading dimension (in,integer) ! zlflm : coefficients of output spherical harmonic expansion ! (out,complex(ld,3)) ! !DESCRIPTION: ! Applies the angular momentum operator $\hat{\bf L}$ to a function expanded ! in terms of complex spherical harmonics. This makes use of the identities ! \begin{align*} ! (L_x+iL_y)Y_{lm}(\theta,\phi)&=\sqrt{(l-m)(l+m+1)}Y_{lm+1}(\theta,\phi)\\ ! (L_x-iL_y)Y_{lm}(\theta,\phi)&=\sqrt{(l+m)(l-m+1)}Y_{lm-1}(\theta,\phi)\\ ! L_zY_{lm}(\theta,\phi)&=mY_{lm}(\theta,\phi). ! \end{align*} ! ! !REVISION HISTORY: ! Created March 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax complex(8), intent(in) :: zflm(*) integer, intent(in) :: ld complex(8), intent(out) :: zlflm(ld,3) ! local variables integer l,m,lm real(8) t1 complex(8), parameter :: zi=(0.d0,1.d0),zmi=(0.d0,-1.d0) complex(8) z1 lm=0 do l=0,lmax do m=-l,l lm=lm+1 if (m == -l) then zlflm(lm,1)=0.d0 zlflm(lm,2)=0.d0 end if if (m < l) then t1=0.5d0*sqrt(dble((l-m)*(l+m+1))) z1=t1*zflm(lm) zlflm(lm+1,1)=z1 zlflm(lm+1,2)=zmi*z1 end if if (m > -l) then t1=0.5d0*sqrt(dble((l+m)*(l-m+1))) z1=t1*zflm(lm) zlflm(lm-1,1)=zlflm(lm-1,1)+z1 zlflm(lm-1,2)=zlflm(lm-1,2)+zi*z1 end if if (m /= 0) then zlflm(lm,3)=dble(m)*zflm(lm) else zlflm(lm,3)=0.d0 end if end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/brzint.f900000644000000000000000000000013214760372376014070 xustar0030 mtime=1740764414.537360291 30 atime=1740764413.232353517 30 ctime=1740764414.537360291 elk-10.4.5/src/brzint.f900000644002504400250440000001170214760372376016613 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: brzint ! !INTERFACE: subroutine brzint(nsm,ngridk,nsk,ivkik,nw,wint,n,ld,e,f,g) ! !USES: use modomp ! !INPUT/OUTPUT PARAMETERS: ! nsm : level of smoothing for output function (in,integer) ! ngridk : k-point grid size (in,integer(3)) ! nsk : k-point subdivision grid size (in,integer(3)) ! ivkik : map from (i1,i2,i3) to k-point index ! (in,integer(0:ngridk(1)-1,0:ngridk(2)-1,0:ngridk(3)-1)) ! nw : number of energy divisions (in,integer) ! wint : energy interval (in,real(2)) ! n : number of functions to integrate (in,integer) ! ld : leading dimension (in,integer) ! e : array of energies as a function of k-points (in,real(ld,*)) ! f : array of weights as a function of k-points (in,real(ld,*)) ! g : output function (out,real(nw)) ! !DESCRIPTION: ! Given energy and weight functions, $e$ and $f$, on the Brillouin zone and a ! set of equidistant energies $\omega_i$, this routine computes the integrals ! $$ g(\omega_i)=\frac{\Omega}{(2\pi)^3}\int_{\rm BZ} f({\bf k}) ! \delta(\omega_i-e({\bf k}))d{\bf k}, $$ ! where $\Omega$ is the unit cell volume. This is done by first interpolating ! $e$ and $f$ on a finer $k$-point grid using the trilinear method. Then for ! each $e({\bf k})$ on the finer grid the nearest $\omega_i$ is found and ! $f({\bf k})$ is accumulated in $g(\omega_i)$. If the output function is ! noisy then either {\tt nsk} should be increased or {\tt nw} decreased. ! Alternatively, the output function can be artificially smoothed up to a ! level given by {\tt nsm}. See routine {\tt fsmooth}. ! ! !REVISION HISTORY: ! Created October 2003 (JKD) ! Improved efficiency, May 2007 (Sebastian Lebegue) ! Added parallelism, March 2020 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nsm,ngridk(3),nsk(3) integer, intent(in) :: ivkik(0:ngridk(1)-1,0:ngridk(2)-1,0:ngridk(3)-1) integer, intent(in) :: nw real(8), intent(in) :: wint(2) integer, intent(in) :: n,ld real(8), intent(in) :: e(ld,*),f(ld,*) real(8), intent(out) :: g(nw) ! local variables integer nk,i1,i2,i3,j1,j2,j3,k1,k2,k3,i,iw,nthd integer i000,i001,i010,i011,i100,i101,i110,i111 real(8) wd,dw,dwi,w1,t1,t2 ! automatic arrays real(8) f0(n),f1(n),e0(n),e1(n) real(8) f00(n),f01(n),f10(n),f11(n) real(8) e00(n),e01(n),e10(n),e11(n) if ((ngridk(1) < 1).or.(ngridk(2) < 1).or.(ngridk(3) < 1)) then write(*,*) write(*,'("Error(brzint): ngridk < 1 : ",3I8)') ngridk write(*,*) stop end if if ((nsk(1) < 1).or.(nsk(2) < 1).or.(nsk(3) < 1)) then write(*,*) write(*,'("Error(brzint): nsk < 1 : ",3I8)') nsk write(*,*) stop end if ! total number of k-points nk=ngridk(1)*ngridk(2)*ngridk(3) ! length of interval wd=wint(2)-wint(1) ! energy step size dw=wd/dble(nw) dwi=1.d0/dw w1=wint(1)*dwi g(1:nw)=0.d0 call holdthd(nk,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(f0,f1,e0,e1) & !$OMP PRIVATE(f00,f01,f10,f11) & !$OMP PRIVATE(e00,e01,e10,e11) & !$OMP PRIVATE(k1,k2,k3,i1,i2,i3) & !$OMP PRIVATE(i000,i001,i010,i011) & !$OMP PRIVATE(i100,i101,i110,i111) & !$OMP PRIVATE(t1,t2,i,iw) & !$OMP REDUCTION(+:g) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) & !$OMP COLLAPSE(3) do j1=0,ngridk(1)-1 do j2=0,ngridk(2)-1 do j3=0,ngridk(3)-1 k1=mod(j1+1,ngridk(1)) k2=mod(j2+1,ngridk(2)) k3=mod(j3+1,ngridk(3)) i000=ivkik(j1,j2,j3); i001=ivkik(j1,j2,k3) i010=ivkik(j1,k2,j3); i011=ivkik(j1,k2,k3) i100=ivkik(k1,j2,j3); i101=ivkik(k1,j2,k3) i110=ivkik(k1,k2,j3); i111=ivkik(k1,k2,k3) do i1=0,nsk(1)-1 t2=dble(i1)/dble(nsk(1)) t1=1.d0-t2 f00(1:n)=f(1:n,i000)*t1+f(1:n,i100)*t2 f01(1:n)=f(1:n,i001)*t1+f(1:n,i101)*t2 f10(1:n)=f(1:n,i010)*t1+f(1:n,i110)*t2 f11(1:n)=f(1:n,i011)*t1+f(1:n,i111)*t2 t1=t1*dwi t2=t2*dwi e00(1:n)=e(1:n,i000)*t1+e(1:n,i100)*t2-w1 e01(1:n)=e(1:n,i001)*t1+e(1:n,i101)*t2-w1 e10(1:n)=e(1:n,i010)*t1+e(1:n,i110)*t2-w1 e11(1:n)=e(1:n,i011)*t1+e(1:n,i111)*t2-w1 do i2=0,nsk(2)-1 t2=dble(i2)/dble(nsk(2)) t1=1.d0-t2 f0(1:n)=f00(1:n)*t1+f10(1:n)*t2 f1(1:n)=f01(1:n)*t1+f11(1:n)*t2 e0(1:n)=e00(1:n)*t1+e10(1:n)*t2 e1(1:n)=e01(1:n)*t1+e11(1:n)*t2 do i3=0,nsk(3)-1 t2=dble(i3)/dble(nsk(3)) t1=1.d0-t2 do i=1,n iw=nint(e0(i)*t1+e1(i)*t2)+1 if ((iw >= 1).and.(iw <= nw)) g(iw)=g(iw)+f0(i)*t1+f1(i)*t2 end do end do end do end do end do end do end do !$OMP END PARALLEL DO call freethd(nthd) ! normalise function t1=dw*dble(nk)*dble(nsk(1)*nsk(2)*nsk(3)) t1=1.d0/t1 g(1:nw)=t1*g(1:nw) ! smooth output function if required if (nsm > 0) call fsmooth(nsm,nw,g) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rotdmat.f900000644000000000000000000000013214760372376014232 xustar0030 mtime=1740764414.538360297 30 atime=1740764413.234353527 30 ctime=1740764414.538360297 elk-10.4.5/src/rotdmat.f900000644002504400250440000000462414760372376016762 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rotdmat(rspl,rspn,lmax,nspinor,ld,dmat1,dmat2) implicit none ! arguments real(8), intent(in) :: rspl(3,3),rspn(3,3) integer, intent(in) :: lmax,nspinor,ld complex(8), intent(in) :: dmat1(ld,nspinor,ld,nspinor) complex(8), intent(inout) :: dmat2(ld,nspinor,ld,nspinor) ! local variables integer lds,ispn,jspn,p integer lmmax,l,lm1,lm2,nm real(8), parameter :: eps=1.d-8 real(8) det,ang(3),angi(3) real(8) v(3),th complex(8), parameter :: zzero=(0.d0,0.d0),zone=(1.d0,0.d0) complex(8) su2(2,2),a(2,2),b(2,2) ! allocatable arrays complex(8), allocatable :: dm(:,:,:,:),c(:,:),d(:,:) ! external functions real(8), external :: r3mdet lmmax=(lmax+1)**2 allocate(dm(ld,nspinor,ld,nspinor)) allocate(c(lmmax,lmmax),d(lmmax,lmmax)) ! find the determinant of the spatial rotation matrix det=r3mdet(rspl) ! calculate the Euler angles of the proper rotation if (det > 0.d0) then p=1 call roteuler(rspl,ang) else p=-1 call roteuler(-rspl(:,:),ang) end if ! inverse rotation: the matrix is to be rotated, not the spherical harmonics angi(1)=-ang(3) angi(2)=-ang(2) angi(3)=-ang(1) ! determine the rotation matrix for complex spherical harmonics call ylmrot(p,angi,lmax,lmmax,d) ! apply (l,m) rotation matrix as U*D*conjg(U') lds=ld*nspinor do ispn=1,nspinor do jspn=1,nspinor lm1=1 do l=0,lmax nm=2*l+1 call zgemm('N','N',nm,lmmax,nm,zone,d(lm1,lm1),lmmax, & dmat1(lm1,ispn,1,jspn),lds,zzero,c(lm1,1),lmmax) lm1=lm1+nm end do lm1=1 do l=0,lmax nm=2*l+1 call zgemm('N','C',lmmax,nm,nm,zone,c(1,lm1),lmmax,d(lm1,lm1),lmmax, & zzero,dm(1,ispn,lm1,jspn),lds) lm1=lm1+nm end do end do end do ! spin rotation if required if (nspinor == 2) then ! convert spin rotation matrix to axis-angle form call rotaxang(eps,rspn,det,v,th) ! find the SU(2) representation of the rotation matrix call axangsu2(v,th,su2) ! apply SU(2) symmetry matrix as U*D*U† and add to dmat2 do lm1=1,lmmax do lm2=1,lmmax a(:,:)=dm(lm1,:,lm2,:) call z2mm(su2,a,b) call z2mmct(b,su2,a) dmat2(lm1,:,lm2,:)=dmat2(lm1,:,lm2,:)+a(:,:) end do end do else dmat2(1:lmmax,1,1:lmmax,1)=dmat2(1:lmmax,1,1:lmmax,1)+dm(1:lmmax,1,1:lmmax,1) end if deallocate(dm,c,d) end subroutine elk-10.4.5/src/PaxHeaders/genylmg.f900000644000000000000000000000013214760372376014222 xustar0030 mtime=1740764414.540360307 30 atime=1740764413.236353537 30 ctime=1740764414.540360307 elk-10.4.5/src/genylmg.f900000644002504400250440000000143714760372376016751 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genylmg ! !INTERFACE: subroutine genylmg ! !USES: use modmain ! !DESCRIPTION: ! Generates a set of spherical harmonics, $4\pi(-i)^l Y_{lm}(\hat{\bf G})$, ! with angular momenta up to {\tt lmaxo} for the set of ${\bf G}$-vectors. ! See the routine {\tt genylmv}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! local variables integer ig ! allocate global G-vector spherical harmonic array if (allocated(ylmg)) deallocate(ylmg) allocate(ylmg(lmmaxo,ngvec)) do ig=1,ngvec call genylmv(.true.,lmaxo,vgc(:,ig),ylmg(:,ig)) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/gentaucr.f900000644000000000000000000000013214760372376014370 xustar0030 mtime=1740764414.541360312 30 atime=1740764413.237353542 30 ctime=1740764414.541360312 elk-10.4.5/src/gentaucr.f900000644002504400250440000000352414760372376017116 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gentaucr use modmain use modomp implicit none ! local variables integer ist,ispn,jspn integer is,ia,ias,nthd integer nr,nri,np,i,m ! allocatable arrays complex(4), allocatable :: wfcr(:,:) complex(8), allocatable :: zfmt(:),gzfmt(:,:) taucr(1:npmtmax,1:natmtot,1:nspinor)=0.d0 call holdthd(natmtot,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfcr,zfmt,gzfmt) & !$OMP PRIVATE(is,ia,nr,nri,np) & !$OMP PRIVATE(ist,m,ispn,jspn,i) & !$OMP NUM_THREADS(nthd) allocate(wfcr(npmtmax,2),zfmt(npmtmax),gzfmt(npmtmax,3)) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ia=idxia(ias) nr=nrmt(is) nri=nrmti(is) np=npmt(is) do ist=1,nstsp(is) if (spcore(ist,is)) then do m=-ksp(ist,is),ksp(ist,is)-1 ! generate the core wavefunction in spherical harmonics (pass in m-1/2) call wavefcr(.true.,1,is,ia,ist,m,npmtmax,wfcr) do ispn=1,2 if (spinpol) then jspn=ispn else jspn=1 end if ! compute the gradient of the wavefunction zfmt(1:np)=wfcr(1:np,ispn) call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),zfmt,npmtmax,gzfmt) do i=1,3 ! convert gradient to spherical coordinates call zbsht(nr,nri,gzfmt(:,i),zfmt) ! add to total in muffin-tin taucr(1:np,ias,jspn)=taucr(1:np,ias,jspn) & +0.5d0*(dble(zfmt(1:np))**2+aimag(zfmt(1:np))**2) end do end do end do end if end do ! convert core tau to spherical harmonics do ispn=1,nspinor call rfshtip(nr,nri,taucr(:,ias,ispn)) end do end do !$OMP END DO deallocate(wfcr,zfmt,gzfmt) !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/readinput.f900000644000000000000000000000013214760372376014553 xustar0030 mtime=1740764414.542360318 30 atime=1740764413.239353553 30 ctime=1740764414.542360318 elk-10.4.5/src/readinput.f900000644002504400250440000015072514760372376017307 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: readinput ! !INTERFACE: subroutine readinput ! !USES: use modmain use moddftu use modrdm use modphonon use modtest use modrandom use modpw use modtddft use modulr use modvars use modgw use modbog use modw90 use modtdhfc use modmpi use modomp use modramdisk ! !DESCRIPTION: ! Reads in the input parameters from the file {\tt elk.in}. Also sets default ! values for the input parameters. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) !EOP !BOC implicit none ! local variables logical lv integer is,ia,ias,ios integer i,j,k,l real(8) sc,sc1,sc2,sc3 real(8) scx,scy,scz real(8) scu,scu1,scu2,scu3 real(8) solscf,zn real(8) axang(4),rot(3,3) real(8) rndavec,v(3),t1 character(256) block,symb,str !------------------------! ! default values ! !------------------------! ntasks=0 avec(:,:)=0.d0 avec(1,1)=1.d0 avec(2,2)=1.d0 avec(3,3)=1.d0 davec(:,:)=0.d0 sc=1.d0 sc1=1.d0 sc2=1.d0 sc3=1.d0 scx=1.d0 scy=1.d0 scz=1.d0 epslat=1.d-6 primcell=.false. tshift=.true. ngridk(:)=1 dngridk(:)=0 vkloff(:)=0.d0 autokpt=.false. radkpt=40.d0 reducek=1 ngridq(:)=-1 reduceq=1 rgkmax=7.d0 drgkmax=0.d0 gmaxvr=12.d0 dgmaxvr=0.d0 lmaxapw=8 dlmaxapw=0 lmaxo=6 dlmaxo=0 lmaxi=1 fracinr=0.01d0 trhonorm=.true. xctype(1)=3 xctype(2:3)=0 xctsp(1)=3 xctsp(2:3)=0 ktype(1)=52 ktype(2:3)=0 stype=3 swidth=0.001d0 autoswidth=.false. mstar=10.d0 epsocc=1.d-10 epschg=1.d-3 nempty0=4.d0 dnempty0=0.d0 maxscl=200 mixtype=3 mixsave=.false. amixpm(1)=0.05d0 amixpm(2)=1.d0 ! Broyden parameters recommended by M. Meinert mixsdb=5 broydpm(1)=0.4d0 broydpm(2)=0.15d0 epspot=1.d-6 epsengy=1.d-4 epsforce=5.d-3 epsstress=2.d-3 molecule=.false. nspecies=0 natoms(:)=0 atposl(:,:,:)=0.d0 datposl(:,:,:)=0.d0 atposc(:,:,:)=0.d0 bfcmt0(:,:,:)=0.d0 sppath='' scrpath='' nvp1d=2 if (allocated(vvlp1d)) deallocate(vvlp1d) allocate(vvlp1d(3,nvp1d)) vvlp1d(:,1)=0.d0 vvlp1d(:,2)=1.d0 npp1d=200 ip01d=1 vclp2d(:,:)=0.d0 vclp2d(1,1)=1.d0 vclp2d(2,2)=1.d0 np2d(:)=40 vclp3d(:,:)=0.d0 vclp3d(1,1)=1.d0 vclp3d(2,2)=1.d0 vclp3d(3,3)=1.d0 np3d(:)=20 nwplot=500 ngrkf=100 nswplot=1 wplot(1)=-0.5d0 wplot(2)=0.5d0 dosocc=.false. tpdos=.true. dosmsum=.false. dosssum=.false. lmirep=.true. spinpol=.false. spinorb=.false. socscf=1.d0 atpopt=1 maxatpstp=200 tau0atp=0.2d0 deltast=0.005d0 avecref(:,:)=0.d0 latvopt=0 maxlatvstp=30 tau0latv=0.2d0 lradstp=4 chgexs=0.d0 dchgexs=0.d0 scissor=0.d0 noptcomp=1 ! list of all optical tensor components do k=1,3; do j=1,3; do i=1,3 l=(k-1)*9+(j-1)*3+i optcomp(:,l)=[i,j,k] end do; end do; end do optcomp(:,1)=1 intraband=.false. evaltol=-1.d0 epsband=1.d-12 demaxbnd=2.5d0 autolinengy=.false. deapw=0.2d0 delorb=0.05d0 dlefe=-0.1d0 bfieldc0(:)=0.d0 dbfieldc0(:)=0.d0 efieldc(:)=0.d0 dmaxefc=1.d6 afieldc(:)=0.d0 dafieldc(:)=0.d0 afspc(:,:)=0.d0 dafspc(:,:)=0.d0 fsmtype=0 momfix(:)=0.d0 dmomfix(:)=0.d0 mommtfix(:,:,:)=1.d6 taufsm=0.01d0 rmtdelta=0.05d0 isgkmax=-1 symtype=1 deltaph=0.01d0 nphwrt=1 if (allocated(vqlwrt)) deallocate(vqlwrt) allocate(vqlwrt(3,nphwrt)) vqlwrt(:,:)=0.d0 notelns=0 tforce=.false. maxitoep=400 tau0oep=0.1d0 nkstlist=1 kstlist(:,1)=1 vklem(:)=0.d0 deltaem=0.025d0 ndspem=1 nosource=.false. spinsprl=.false. ssdph=.true. vqlss(:)=0.d0 dvqlss(:)=0.d0 nwrite=0 dftu=0 inpdftu=1 ndftu=0 ujdu(:,:)=0.d0 fdu(:,:)=0.d0 edu(:,:)=0.d0 lamdu(:)=0.d0 udufix(:)=0.d0 dudufix(:)=0.d0 tmwrite=.false. rdmxctype=2 rdmmaxscl=2 maxitn=200 maxitc=0 taurdmn=0.5d0 taurdmc=0.25d0 rdmalpha=0.656d0 rdmtemp=0.d0 reducebf=1.d0 ptnucl=.true. tefvr=.true. tefvit=.false. minitefv=6 maxitefv=4 befvit=0.25d0 epsefvit=1.d-5 vecql(:)=0.d0 mustar=0.15d0 sqados(1:2)=0.d0 sqados(3)=1.d0 test=.false. spincore=.false. solscf=1.d0 emaxelnes=-1.2d0 wsfac(1)=-1.1d6; wsfac(2)=1.1d6 vhmat(:,:)=0.d0 vhmat(1,1)=1.d0 vhmat(2,2)=1.d0 vhmat(3,3)=1.d0 reduceh=.true. hybrid0=.false. hybridc=1.d0 ecvcut=-3.5d0 esccut=-0.4d0 gmaxrf=3.d0 emaxrf=1.d6 ntemp=40 nvbse0=2 ncbse0=3 nvxbse=0 ncxbse=0 bsefull=.false. hxbse=.true. hdbse=.true. fxctype=-1 fxclrc(1)=0.d0 fxclrc(2)=0.d0 rndatposc=0.d0 rndbfcmt=0.d0 rndavec=0.d0 hmaxvr=20.d0 hkmax=12.d0 lorbcnd=.false. lorbordc=3 nrmtscf=1.d0 dnrmtscf=0.d0 lmaxdos=3 epsdev=0.0025d0 npmae0=-1 wrtvars=.false. ftmtype=0 ntmfix=0 tauftm=0.1d0 cmagz=.false. axang(:)=0.d0 dncgga=1.d-8 tstime=1000.d0 dtimes=0.1d0 npulse=0 nramp=0 nstep=0 ntswrite(1)=500 ntswrite(2)=1 nxoapwlo=0 nxlo=0 tdrho1d=.false. tdrho2d=.false. tdrho3d=.false. tdmag1d=.false. tdmag2d=.false. tdmag3d=.false. tdjr1d=.false. tdjr2d=.false. tdjr3d=.false. tddos=.false. tdlsj=.false. tdjtk=.false. tdxrmk=.false. rndevt0=0.d0 sxcscf=1.d0 dsxcscf=0.d0 avecu(:,:)=0.d0 avecu(1,1)=1.d0 avecu(2,2)=1.d0 avecu(3,3)=1.d0 scu=1.d0 scu1=1.d0 scu2=1.d0 scu3=1.d0 q0cut=0.d0 rndbfcu=0.d0 bfielduc(:)=0.d0 efielduc(:)=0.d0 tplotq0=.true. trdvclr=.false. wmaxgw=-10.d0 twdiag=.false. tsediag=.false. actype=10 npole=3 nspade=100 tfav0=.true. rmtscf=1.d0 mrmtav=0 rmtall=-1.d0 maxthd=0 maxthd1=0 maxthdmkl=0 maxlvl=4 tdphi=0.d0 thetamld=45.d0*pi/180.d0 ntsbackup=0 ! Wannier90 variables seedname='wannier' num_wann=0 num_bands=0 num_iter=500 dis_num_iter=500 trial_step=1.d-3 nxlwin=0 wrtunk=.false. tbdip=.false. tjr=.false. tauefm=0.01d0 epsefm=1.d-6 ehfb=1.d0 t0gclq0=.false. tafindt=.false. afindpm(:)=0.d0 afindpm(2)=1.d0 nkspolar=4 ntsforce=100 wphcut=1.d-6 ephscf(1)=8.d0 ephscf(2)=0.02d0 anomalous=.false. tephde=.false. bdiag=.false. ecutb=0.001d0 ediag=.false. pwxpsn=2 ramdisk=.true. wrtdsk=.true. epsdmat=1.d-8 tm3old=.false. batch=.false. tafspt=.false. trdatdv=.false. atdfc=0.d0 maxforce=-1.d0 msmgmt=0 ntsorth=1000 deltabf=0.5d0 jtconst0=.false. trmt0=.true. ksgwrho=.false. npfftg=4 npfftgc=4 npfftq=4 npfftw=4 tphnat=.false. ecutthc=0.01d0 tbdipu=.false. bdipscf=1.d0 !--------------------------! ! read from elk.in ! !--------------------------! open(50,file='elk.in',status='OLD',form='FORMATTED',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error opening elk.in")') write(*,*) stop end if 10 continue read(50,*,end=30) block ! check for a comment if ((block(1:1) == '!').or.(block(1:1) == '#')) goto 10 select case(trim(block)) case('tasks') do i=1,maxtasks read(50,'(A)',err=20) str if (trim(str) == '') then if (i == 1) then write(*,*) write(*,'("Error(readinput): no tasks to perform")') write(*,*) stop end if ntasks=i-1 goto 10 end if read(str,*,iostat=ios) tasks(i) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading tasks")') write(*,'("(blank line required after tasks block)")') write(*,*) stop end if end do write(*,*) write(*,'("Error(readinput): too many tasks")') write(*,'("Adjust maxtasks in modmain and recompile code")') write(*,*) stop case('species') ! generate a species file call genspecies(50) case('fspecies') ! generate fractional species files do is=1,maxspecies read(50,'(A)',err=20) str if (trim(str) == '') goto 10 read(str,*,iostat=ios) zn,symb if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading fractional species")') write(*,'("(blank line required after fspecies block)")') write(*,*) stop end if if (zn > 0.d0) then write(*,*) write(*,'("Error(readinput): fractional nuclear Z > 0 : ",G18.10)') zn write(*,*) stop end if call genfspecies(zn,symb) end do write(*,*) write(*,'("Error(readinput): too many fractional nucleus species")') write(*,*) stop case('avec') do i=1,3 read(50,'(A)',err=20) str read(str,*,err=20) avec(:,i) read(str,*,iostat=ios) avec(:,i),davec(:,i) end do case('scale') read(50,*,err=20) sc case('scale1') read(50,*,err=20) sc1 case('scale2') read(50,*,err=20) sc2 case('scale3') read(50,*,err=20) sc3 case('scalex') read(50,*,err=20) scx case('scaley') read(50,*,err=20) scy case('scalez') read(50,*,err=20) scz case('epslat') read(50,*,err=20) epslat if (epslat <= 0.d0) then write(*,*) write(*,'("Error(readinput): epslat <= 0 : ",G18.10)') epslat write(*,*) stop end if case('primcell') read(50,*,err=20) primcell case('tshift') read(50,*,err=20) tshift case('autokpt') read(50,*,err=20) autokpt case('radkpt') read(50,*,err=20) radkpt if (radkpt <= 0.d0) then write(*,*) write(*,'("Error(readinput): radkpt <= 0 : ",G18.10)') radkpt write(*,*) stop end if case('ngridk') read(50,'(A)',err=20) str read(str,*,err=20) ngridk(:) read(str,*,iostat=ios) ngridk(:),dngridk(:) if (any(ngridk(:) < 1)) then write(*,*) write(*,'("Error(readinput): invalid ngridk : ",3I8)') ngridk write(*,*) stop end if autokpt=.false. case('vkloff') read(50,*,err=20) vkloff(:) if (any(vkloff(:) < 0.d0).or.any(vkloff(:) >= 1.d0)) then write(*,*) write(*,'("Error(readinput): vkloff components should be in [0,1) : ",& &3G18.10)') vkloff write(*,*) stop end if case('reducek') read(50,*,err=20) reducek case('ngridq') read(50,*,err=20) ngridq(:) if (any(ngridq(:) < 1)) then write(*,*) write(*,'("Error(readinput): invalid ngridq : ",3I8)') ngridq write(*,*) stop end if case('reduceq') read(50,*,err=20) reduceq case('rgkmax') read(50,'(A)',err=20) str read(str,*,err=20) rgkmax read(str,*,iostat=ios) rgkmax,drgkmax if (rgkmax <= 0.d0) then write(*,*) write(*,'("Error(readinput): rgkmax <= 0 : ",G18.10)') rgkmax write(*,*) stop end if case('gmaxvr') read(50,'(A)',err=20) str read(str,*,err=20) gmaxvr read(str,*,iostat=ios) gmaxvr,dgmaxvr case('lmaxapw') read(50,'(A)',err=20) str read(str,*,err=20) lmaxapw read(str,*,iostat=ios) lmaxapw,dlmaxapw if (lmaxapw < 0) then write(*,*) write(*,'("Error(readinput): lmaxapw < 0 : ",I8)') lmaxapw write(*,*) stop end if if (lmaxapw >= maxlapw) then write(*,*) write(*,'("Error(readinput): lmaxapw too large : ",I8)') lmaxapw write(*,'("Adjust maxlapw in modmain and recompile code")') write(*,*) stop end if case('lmaxo','lmaxvr') read(50,'(A)',err=20) str read(str,*,err=20) lmaxo read(str,*,iostat=ios) lmaxo,dlmaxo if (lmaxo < 3) then write(*,*) write(*,'("Error(readinput): lmaxo < 3 : ",I8)') lmaxo write(*,*) stop end if case('lmaxi','lmaxinr') read(50,*,err=20) lmaxi if (lmaxi < 1) then write(*,*) write(*,'("Error(readinput): lmaxi < 1 : ",I8)') lmaxi write(*,*) stop end if case('lmaxmat') read(50,*,err=20) write(*,'("Info(readinput): variable ''lmaxmat'' is no longer used")') case('fracinr') read(50,*,err=20) fracinr case('trhonorm') read(50,*,err=20) trhonorm case('spinpol') read(50,*,err=20) spinpol case('spinorb') read(50,*,err=20) spinorb case('socscf') read(50,*,err=20) socscf if (socscf < 0.d0) then write(*,*) write(*,'("Error(readinput): socscf < 0 : ",G18.10)') socscf write(*,*) stop end if case('xctype') read(50,'(A)',err=20) str str=trim(str)//' 0 0' read(str,*,err=20) xctype(:) case('xctsp') read(50,'(A)',err=20) str str=trim(str)//' 0 0' read(str,*,err=20) xctsp(:) case('ktype') read(50,'(A)',err=20) str str=trim(str)//' 0 0' read(str,*,err=20) ktype(:) if (ktype(3) /= 0) then write(*,*) write(*,'("Error(readinput): ktype(3) should be zero : ",I8)') ktype(3) write(*,*) stop end if case('stype') read(50,*,err=20) stype case('swidth') read(50,*,err=20) swidth if (swidth < 1.d-9) then write(*,*) write(*,'("Error(readinput): swidth too small or negative : ",G18.10)') & swidth write(*,*) stop end if case('autoswidth') read(50,*,err=20) autoswidth case('mstar') read(50,*,err=20) mstar if (mstar <= 0.d0) then write(*,*) write(*,'("Error(readinput): mstar <= 0 : ",G18.10)') mstar write(*,*) stop end if case('epsocc') read(50,*,err=20) epsocc if (epsocc <= 0.d0) then write(*,*) write(*,'("Error(readinput): epsocc <= 0 : ",G18.10)') epsocc write(*,*) stop end if case('epschg') read(50,*,err=20) epschg if (epschg <= 0.d0) then write(*,*) write(*,'("Error(readinput): epschg <= 0 : ",G18.10)') epschg write(*,*) stop end if case('nempty','nempty0') read(50,'(A)',err=20) str read(str,*,err=20) nempty0 read(str,*,iostat=ios) nempty0,dnempty0 if (nempty0 <= 0.d0) then write(*,*) write(*,'("Error(readinput): nempty <= 0 : ",G18.10)') nempty0 write(*,*) stop end if case('mixtype') read(50,*,err=20) mixtype case('mixsave') read(50,*,err=20) mixsave case('amixpm','beta0','betamax') if (trim(block) == 'amixpm') then read(50,*,err=20) amixpm(:) else if (trim(block) == 'beta0') then read(50,*,err=20) amixpm(1) else read(50,*,err=20) amixpm(2) end if if (amixpm(1) < 0.d0) then write(*,*) write(*,'("Error(readinput): beta0 [amixpm(1)] < 0 : ",G18.10)') amixpm(1) write(*,*) stop end if if ((amixpm(2) < 0.d0).or.(amixpm(2) > 1.d0)) then write(*,*) write(*,'("Error(readinput): betamax [amixpm(2)] not in [0,1] : ",G18.10)')& amixpm(2) write(*,*) stop end if case('mixsdb') read(50,*,err=20) mixsdb if (mixsdb < 2) then write(*,*) write(*,'("Error(readinput): mixsdb < 2 : ",I8)') mixsdb write(*,*) stop end if case('broydpm') read(50,*,err=20) broydpm(:) if ((broydpm(1) < 0.d0).or.(broydpm(1) > 1.d0).or. & (broydpm(2) < 0.d0).or.(broydpm(2) > 1.d0)) then write(*,*) write(*,'("Error(readinput): invalid Broyden mixing parameters : ",& &2G18.10)') broydpm write(*,*) stop end if case('maxscl') read(50,*,err=20) maxscl if (maxscl < 0) then write(*,*) write(*,'("Error(readinput): maxscl < 0 : ",I8)') maxscl write(*,*) stop end if case('epspot') read(50,*,err=20) epspot case('epsengy') read(50,*,err=20) epsengy case('epsforce') read(50,*,err=20) epsforce case('epsstress') read(50,*,err=20) epsstress case('sppath') read(50,*,err=20) sppath sppath=adjustl(sppath) case('scrpath') read(50,*,err=20) scrpath case('molecule') read(50,*,err=20) molecule case('atoms') read(50,*,err=20) nspecies if (nspecies < 1) then write(*,*) write(*,'("Error(readinput): nspecies < 1 : ",I8)') nspecies write(*,*) stop end if if (nspecies > maxspecies) then write(*,*) write(*,'("Error(readinput): nspecies too large : ",I8)') nspecies write(*,'("Adjust maxspecies in modmain and recompile code")') write(*,*) stop end if do is=1,nspecies read(50,*,err=20) spfname(is) spfname(is)=adjustl(spfname(is)) read(50,*,err=20) natoms(is) if (natoms(is) < 1) then write(*,*) write(*,'("Error(readinput): natoms < 1 : ",I8)') natoms(is) write(*,'(" for species ",I4)') is write(*,*) stop end if if (natoms(is) > maxatoms) then write(*,*) write(*,'("Error(readinput): natoms too large : ",I8)') natoms(is) write(*,'(" for species ",I4)') is write(*,'("Adjust maxatoms in modmain and recompile code")') write(*,*) stop end if do ia=1,natoms(is) read(50,'(A)',err=20) str read(str,*,err=20) atposl(:,ia,is) read(str,*,iostat=ios) atposl(:,ia,is),bfcmt0(:,ia,is),datposl(:,ia,is) end do end do case('plot1d') read(50,*,err=20) nvp1d,npp1d if (nvp1d < 1) then write(*,*) write(*,'("Error(readinput): nvp1d < 1 : ",I8)') nvp1d write(*,*) stop end if if (npp1d < nvp1d) then write(*,*) write(*,'("Error(readinput): npp1d < nvp1d : ",2I8)') npp1d,nvp1d write(*,*) stop end if if (allocated(vvlp1d)) deallocate(vvlp1d) allocate(vvlp1d(3,nvp1d)) do i=1,nvp1d read(50,*,err=20) vvlp1d(:,i) end do case('ip01d') read(50,*,err=20) ip01d if (ip01d < 1) then write(*,*) write(*,'("Error(readinput): ip01d < 1 : ",I8)') ip01d write(*,*) stop end if case('plot2d') read(50,*,err=20) vclp2d(:,0) read(50,*,err=20) vclp2d(:,1) read(50,*,err=20) vclp2d(:,2) read(50,*,err=20) np2d(:) if ((np2d(1) < 1).or.(np2d(2) < 1)) then write(*,*) write(*,'("Error(readinput): np2d < 1 : ",2I8)') np2d write(*,*) stop end if case('plot3d') read(50,*,err=20) vclp3d(:,0) read(50,*,err=20) vclp3d(:,1) read(50,*,err=20) vclp3d(:,2) read(50,*,err=20) vclp3d(:,3) read(50,*,err=20) np3d(:) if ((np3d(1) < 1).or.(np3d(2) < 1).or.(np3d(3) < 1)) then write(*,*) write(*,'("Error(readinput): np3d < 1 : ",3I8)') np3d write(*,*) stop end if case('wplot','dos') read(50,*,err=20) nwplot,ngrkf,nswplot if (nwplot < 2) then write(*,*) write(*,'("Error(readinput): nwplot < 2 : ",I8)') nwplot write(*,*) stop end if if (ngrkf < 1) then write(*,*) write(*,'("Error(readinput): ngrkf < 1 : ",I8)') ngrkf write(*,*) stop end if if (nswplot < 0) then write(*,*) write(*,'("Error(readinput): nswplot < 0 : ",I8)') nswplot write(*,*) stop end if read(50,*,err=20) wplot(:) if (wplot(1) > wplot(2)) then write(*,*) write(*,'("Error(readinput): wplot(1) > wplot(2) : ",2G18.10)') wplot write(*,*) stop end if case('dosocc') read(50,*,err=20) dosocc case('tpdos') read(50,*,err=20) tpdos case('dosmsum') read(50,*,err=20) dosmsum case('dosssum') read(50,*,err=20) dosssum case('lmirep') read(50,*,err=20) lmirep case('atpopt') read(50,*,err=20) atpopt case('maxatpstp','maxatmstp') read(50,*,err=20) maxatpstp if (maxatpstp < 1) then write(*,*) write(*,'("Error(readinput): maxatpstp < 1 : ",I8)') maxatpstp write(*,*) stop end if case('tau0atp','tau0atm') read(50,*,err=20) tau0atp case('deltast') read(50,*,err=20) deltast if (deltast <= 0.d0) then write(*,*) write(*,'("Error(readinput): deltast <= 0 : ",G18.10)') deltast write(*,*) stop end if case('avecref') read(50,*,err=20) avecref(:,1) read(50,*,err=20) avecref(:,2) read(50,*,err=20) avecref(:,3) case('latvopt') read(50,*,err=20) latvopt case('maxlatvstp') read(50,*,err=20) maxlatvstp if (maxlatvstp < 1) then write(*,*) write(*,'("Error(readinput): maxlatvstp < 1 : ",I8)') maxlatvstp write(*,*) stop end if case('tau0latv') read(50,*,err=20) tau0latv case('nstfsp') read(50,*,err=20) write(*,'("Info(readinput): variable ''nstfsp'' is no longer used")') case('lradstp') read(50,*,err=20) lradstp if (lradstp < 1) then write(*,*) write(*,'("Error(readinput): lradstp < 1 : ",I8)') lradstp write(*,*) stop end if case('chgexs') read(50,'(A)',err=20) str read(str,*,err=20) chgexs read(str,*,iostat=ios) chgexs,dchgexs case('nprad') read(50,*,err=20) write(*,'("Info(readinput): variable ''nprad'' is no longer used")') case('scissor') read(50,*,err=20) scissor case('noptcomp') read(50,*,err=20) noptcomp if ((noptcomp < 1).or.(noptcomp > 27)) then write(*,*) write(*,'("Error(readinput): noptcomp should be from 1 to 27 : ",I8)') & noptcomp write(*,*) stop end if case('optcomp') do i=1,27 read(50,'(A)',err=20) str if (trim(str) == '') then if (i == 1) then write(*,*) write(*,'("Error(readinput): empty optical component list")') write(*,*) stop end if noptcomp=i-1 goto 10 end if str=trim(str)//' 1 1' read(str,*,iostat=ios) optcomp(:,i) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading optical component list")') write(*,'("(blank line required after optcomp block)")') write(*,*) stop end if if (any(optcomp(:,i) < 1).or.any(optcomp(:,i) > 3)) then write(*,*) write(*,'("Error(readinput): invalid optcomp : ",3I8)') optcomp(:,i) write(*,*) stop end if end do write(*,*) write(*,'("Error(readinput): optical component list too long")') write(*,*) stop case('intraband') read(50,*,err=20) intraband case('evaltol') read(50,*,err=20) evaltol case('deband') read(50,*,err=20) write(*,'("Info(readinput): variable ''deband'' is no longer used")') case('epsband') read(50,*,err=20) epsband if (epsband <= 0.d0) then write(*,*) write(*,'("Error(readinput): epsband <= 0 : ",G18.10)') epsband write(*,*) stop end if case('demaxbnd') read(50,*,err=20) demaxbnd if (demaxbnd <= 0.d0) then write(*,*) write(*,'("Error(readinput): demaxbnd <= 0 : ",G18.10)') demaxbnd write(*,*) stop end if case('autolinengy') read(50,*,err=20) autolinengy case('deapw') read(50,*,err=20) deapw if (abs(deapw) < 1.d-8) then write(*,*) write(*,'("Error(readinput): invalid deapw : ",G18.10)') deapw write(*,*) stop end if case('delorb') read(50,*,err=20) delorb if (abs(delorb) < 1.d-8) then write(*,*) write(*,'("Error(readinput): invalid delorb : ",G18.10)') delorb write(*,*) stop end if case('dlefe') read(50,*,err=20) dlefe case('bfieldc') read(50,'(A)',err=20) str read(str,*,err=20) bfieldc0(:) read(str,*,iostat=ios) bfieldc0(:),dbfieldc0(:) case('efieldc') read(50,*,err=20) efieldc(:) case('dmaxefc') read(50,*,err=20) dmaxefc if (dmaxefc < 0) then write(*,*) write(*,'("Error(readinput): dmaxefc < 0 : ",G18.10)') dmaxefc write(*,*) stop end if case('afieldc') read(50,'(A)',err=20) str read(str,*,err=20) afieldc(:) read(str,*,iostat=ios) afieldc(:),dafieldc(:) case('afspc') do i=1,3 read(50,'(A)',err=20) str read(str,*,err=20) afspc(i,:) read(str,*,iostat=ios) afspc(i,:),dafspc(i,:) end do case('fsmtype','fixspin') read(50,*,err=20) fsmtype case('momfix') read(50,'(A)',err=20) str read(str,*,err=20) momfix(:) read(str,*,iostat=ios) momfix(:),dmomfix(:) case('mommtfix') do ias=1,maxspecies*maxatoms read(50,'(A)',err=20) str if (trim(str) == '') goto 10 read(str,*,iostat=ios) is,ia,mommtfix(:,ia,is) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading muffin-tin fixed spin & &moments")') write(*,'("(blank line required after mommtfix block")') write(*,*) stop end if end do case('taufsm') read(50,*,err=20) taufsm if (taufsm < 0.d0) then write(*,*) write(*,'("Error(readinput): taufsm < 0 : ",G18.10)') taufsm write(*,*) stop end if case('autormt') read(50,*,err=20) write(*,'("Info(readinput): variable ''autormt'' is no longer used")') case('rmtdelta') read(50,*,err=20) rmtdelta if (rmtdelta < 0.d0) then write(*,*) write(*,'("Warning(readinput): rmtdelta < 0 : ",G18.10)') rmtdelta end if case('isgkmax') read(50,*,err=20) isgkmax case('nosym') read(50,*,err=20) lv if (lv) symtype=0 case('symtype') read(50,*,err=20) symtype if ((symtype < 0).or.(symtype > 2)) then write(*,*) write(*,'("Error(readinput): symtype not defined : ",I8)') symtype write(*,*) stop end if case('deltaph') read(50,*,err=20) deltaph if (deltaph <= 0.d0) then write(*,*) write(*,'("Error(readinput): deltaph <= 0 : ",G18.10)') deltaph write(*,*) stop end if case('phwrite') read(50,*,err=20) nphwrt if (nphwrt < 1) then write(*,*) write(*,'("Error(readinput): nphwrt < 1 : ",I8)') nphwrt write(*,*) stop end if if (allocated(vqlwrt)) deallocate(vqlwrt) allocate(vqlwrt(3,nphwrt)) do i=1,nphwrt read(50,*,err=20) vqlwrt(:,i) end do case('notes') if (allocated(notes)) deallocate(notes) allocate(notes(0)) notelns=0 do read(50,'(A)') str if (trim(str) == '') goto 10 notes=[notes(1:notelns),str] notelns=notelns+1 end do case('tforce') read(50,*,err=20) tforce case('tfibs') read(50,*,err=20) write(*,'("Info(readinput): variable ''tfibs'' is no longer used")') case('maxitoep') read(50,*,err=20) maxitoep if (maxitoep < 1) then write(*,*) write(*,'("Error(readinput): maxitoep < 1 : ",I8)') maxitoep write(*,*) stop end if case('tauoep') read(50,*,err=20) write(*,'("Info(readinput): variable ''tauoep'' is no longer used")') case('tau0oep') read(50,*,err=20) tau0oep if (tau0oep < 0.d0) then write(*,*) write(*,'("Error(readinput): tau0oep < 0 : ",G18.10)') tau0oep write(*,*) stop end if case('kstlist') do i=1,maxkst read(50,'(A)',err=20) str if (trim(str) == '') then if (i == 1) then write(*,*) write(*,'("Error(readinput): empty k-point and state list")') write(*,*) stop end if nkstlist=i-1 goto 10 end if str=trim(str)//' 1' read(str,*,iostat=ios) kstlist(:,i) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading k-point and state list")') write(*,'("(blank line required after kstlist block)")') write(*,*) stop end if end do write(*,*) write(*,'("Error(readinput): k-point and state list too long")') write(*,*) stop case('vklem') read(50,*,err=20) vklem case('deltaem') read(50,*,err=20) deltaem if (deltaem <= 0.d0) then write(*,*) write(*,'("Error(readinput): deltaem <= 0 : ",G18.10)') deltaem write(*,*) stop end if case('ndspem') read(50,*,err=20) ndspem if ((ndspem < 1).or.(ndspem > 4)) then write(*,*) write(*,'("Error(readinput): ndspem out of range : ",I8)') ndspem write(*,*) stop end if case('nosource') read(50,*,err=20) nosource case('spinsprl') read(50,*,err=20) spinsprl case('ssdph') read(50,*,err=20) ssdph case('vqlss') read(50,'(A)',err=20) str read(str,*,err=20) vqlss read(str,*,iostat=ios) vqlss,dvqlss case('nwrite') read(50,*,err=20) nwrite case('DFT+U','dft+u','lda+u') read(50,*,err=20) dftu,inpdftu do i=1,maxdftu read(50,'(A)',err=20) str if (trim(str) == '') then ndftu=i-1 goto 10 end if select case(inpdftu) case(1) read(str,*,iostat=ios) is,l,ujdu(1:2,i) case(2) read(str,*,iostat=ios) is,l,(fdu(k,i),k=0,2*l,2) case(3) read(str,*,iostat=ios) is,l,(edu(k,i),k=0,l) case(4) read(str,*,iostat=ios) is,l,lamdu(i) case(5) read(str,*,iostat=ios) is,l,udufix(i),dudufix(i) read(str,*,iostat=ios) is,l,udufix(i) case default write(*,*) write(*,'("Error(readinput): invalid inpdftu : ",I8)') inpdftu write(*,*) stop end select if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading DFT+U parameters")') write(*,'("(blank line required after dft+u block)")') write(*,*) stop end if if ((is < 1).or.(is >= maxspecies)) then write(*,*) write(*,'("Error(readinput): invalid species number in dft+u block : ", & &I8)') is write(*,*) stop end if if (l < 0) then write(*,*) write(*,'("Error(readinput): l < 0 in dft+u block : ",I8)') l write(*,*) stop end if if (l > lmaxdm) then write(*,*) write(*,'("Error(readinput): l > lmaxdm in dft+u block : ",2I8)') l,lmaxdm write(*,*) stop end if ! check for repeated entries do j=1,i-1 if ((is == isldu(1,j)).and.(l == isldu(2,j))) then write(*,*) write(*,'("Error(readinput): repeated entry in DFT+U block")') write(*,*) stop end if end do isldu(1,i)=is isldu(2,i)=l end do write(*,*) write(*,'("Error(readinput): too many DFT+U entries")') write(*,'("Adjust maxdftu in modmain and recompile code")') write(*,*) stop case('tmwrite','tmomlu') read(50,*,err=20) tmwrite case('readadu','readalu') read(50,*,err=20) write(*,'("Info(readinput): variable ''readadu'' is no longer used")') case('rdmxctype') read(50,*,err=20) rdmxctype case('rdmmaxscl') read(50,*,err=20) rdmmaxscl if (rdmmaxscl < 0) then write(*,*) write(*,'("Error(readinput): rdmmaxscl < 0 : ",I8)') rdmmaxscl write(*,*) end if case('maxitn') read(50,*,err=20) maxitn case('maxitc') read(50,*,err=20) maxitc case('taurdmn') read(50,*,err=20) taurdmn if (taurdmn < 0.d0) then write(*,*) write(*,'("Error(readinput): taurdmn < 0 : ",G18.10)') taurdmn write(*,*) stop end if case('taurdmc') read(50,*,err=20) taurdmc if (taurdmc < 0.d0) then write(*,*) write(*,'("Error(readinput): taurdmc < 0 : ",G18.10)') taurdmc write(*,*) stop end if case('rdmalpha') read(50,*,err=20) rdmalpha if ((rdmalpha <= 0.d0).or.(rdmalpha >= 1.d0)) then write(*,*) write(*,'("Error(readinput): rdmalpha not in (0,1) : ",G18.10)') rdmalpha write(*,*) stop end if case('rdmtemp') read(50,*,err=20) rdmtemp if (rdmtemp < 0.d0) then write(*,*) write(*,'("Error(readinput): rdmtemp < 0 : ",G18.10)') rdmtemp write(*,*) stop end if case('reducebf') read(50,*,err=20) reducebf if ((reducebf < 0.49d0).or.(reducebf > 1.d0)) then write(*,*) write(*,'("Error(readinput): reducebf not in [0.5,1] : ",G18.10)') reducebf write(*,*) stop end if case('ptnucl') read(50,*,err=20) ptnucl case('tefvr','tseqr') read(50,*,err=20) tefvr case('tefvit','tseqit') read(50,*,err=20) tefvit case('minitefv','minseqit') read(50,*,err=20) minitefv if (minitefv < 1) then write(*,*) write(*,'("Error(readinput): minitefv < 1 : ",I8)') minitefv write(*,*) stop end if case('maxitefv','maxseqit') read(50,*,err=20) maxitefv if (maxitefv < 1) then write(*,*) write(*,'("Error(readinput): maxitefv < 1 : ",I8)') maxitefv write(*,*) stop end if case('befvit','bseqit') read(50,*,err=20) befvit if (befvit <= 0.d0) then write(*,*) write(*,'("Error(readinput): befvit <= 0 : ",G18.10)') befvit write(*,*) stop end if case('epsefvit','epsseqit') read(50,*,err=20) epsefvit if (epsefvit < 0.d0) then write(*,*) write(*,'("Error(readinput): epsefvit < 0 : ",G18.10)') epsefvit write(*,*) stop end if case('nseqit') read(50,*,err=20) write(*,'("Info(readinput): variable ''nseqit'' is no longer used")') case('tauseq') read(50,*,err=20) write(*,'("Info(readinput): variable ''tauseq'' is no longer used")') case('vecql') read(50,*,err=20) vecql(:) case('mustar') read(50,*,err=20) mustar case('sqados') read(50,*,err=20) sqados(:) case('test') read(50,*,err=20) test case('frozencr') read(50,*,err=20) write(*,'("Info(readinput): variable ''frozencr'' is no longer used")') case('spincore') read(50,*,err=20) spincore case('solscf') read(50,*,err=20) solscf if (solscf < 0.d0) then write(*,*) write(*,'("Error(readinput): solscf < 0 : ",G18.10)') solscf write(*,*) stop end if case('emaxelnes') read(50,*,err=20) emaxelnes case('wsfac') read(50,*,err=20) wsfac(:) case('vhmat') read(50,*,err=20) vhmat(1,:) read(50,*,err=20) vhmat(2,:) read(50,*,err=20) vhmat(3,:) case('reduceh') read(50,*,err=20) reduceh case('hybrid') read(50,*,err=20) hybrid0 case('hybridc','hybmix') read(50,*,err=20) hybridc if ((hybridc < 0.d0).or.(hybridc > 1.d0)) then write(*,*) write(*,'("Error(readinput): invalid hybridc : ",G18.10)') hybridc write(*,*) stop end if case('ecvcut') read(50,*,err=20) ecvcut case('esccut') read(50,*,err=20) esccut case('nvbse') read(50,*,err=20) nvbse0 if (nvbse0 < 0) then write(*,*) write(*,'("Error(readinput): nvbse < 0 : ",I8)') nvbse0 write(*,*) stop end if case('ncbse') read(50,*,err=20) ncbse0 if (ncbse0 < 0) then write(*,*) write(*,'("Error(readinput): ncbse < 0 : ",I8)') ncbse0 write(*,*) stop end if case('istxbse') do i=1,maxxbse read(50,'(A)',err=20) str if (trim(str) == '') then if (i == 1) then write(*,*) write(*,'("Error(readinput): empty BSE extra valence state list")') write(*,*) stop end if nvxbse=i-1 goto 10 end if read(str,*,iostat=ios) istxbse(i) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading BSE valence state list")') write(*,'("(blank line required after istxbse block)")') write(*,*) stop end if end do write(*,*) write(*,'("Error(readinput): BSE extra valence state list too long")') write(*,*) stop case('jstxbse') do i=1,maxxbse read(50,'(A)',err=20) str if (trim(str) == '') then if (i == 1) then write(*,*) write(*,'("Error(readinput): empty BSE extra conduction state list")') write(*,*) stop end if ncxbse=i-1 goto 10 end if read(str,*,iostat=ios) jstxbse(i) if (ios /= 0) then write(*,*) write(*,'("Error(readinput): error reading BSE conduction state list")') write(*,'("(blank line required after jstxbse block)")') write(*,*) stop end if end do write(*,*) write(*,'("Error(readinput): BSE extra conduction state list too long")') write(*,*) stop case('bsefull') read(50,*,err=20) bsefull case('hxbse') read(50,*,err=20) hxbse case('hdbse') read(50,*,err=20) hdbse case('gmaxrf','gmaxrpa') read(50,*,err=20) gmaxrf if (gmaxrf < 0.d0) then write(*,*) write(*,'("Error(readinput): gmaxrf < 0 : ",G18.10)') gmaxrf write(*,*) stop end if case('emaxrf') read(50,*,err=20) emaxrf if (emaxrf < 0.d0) then write(*,*) write(*,'("Error(readinput): emaxrf < 0 : ",G18.10)') emaxrf write(*,*) stop end if case('fxctype') read(50,'(A)',err=20) str str=trim(str)//' 0 0' read(str,*,err=20) fxctype case('fxclrc') read(50,'(A)',err=20) str str=trim(str)//' 0.0' read(str,*,err=20) fxclrc(:) case('ntemp') read(50,*,err=20) ntemp if (ntemp < 1) then write(*,*) write(*,'("Error(readinput): ntemp < 1 : ",I8)') ntemp write(*,*) stop end if case('trimvg') write(*,'("Info(readinput): variable ''trimvg'' is no longer used")') read(50,*,err=20) case('rndstate','rndseed') read(50,*,err=20) rndstate(0) rndstate(0)=abs(rndstate(0)) case('rndatposc') read(50,*,err=20) rndatposc case('rndbfcmt') read(50,*,err=20) rndbfcmt case('rndavec') read(50,*,err=20) rndavec case('c_tb09') read(50,*,err=20) write(*,'("Info(readinput): variable ''c_tb09'' is no longer used")') case('lowq','highq','vhighq','uhighq') read(50,*,err=20) lv if (lv) then if (trim(block) == 'lowq') then rgkmax=6.5d0 gmaxvr=10.d0 lmaxapw=7 lmaxo=5 nxlo=2 lorbcnd=.true. radkpt=25.d0 autokpt=.true. vkloff(:)=0.5d0 nempty0=4.d0 epspot=1.d-5 epsengy=5.d-4 epsforce=1.d-2 epsstress=3.d-3 autolinengy=.true. gmaxrf=2.5d0 lradstp=6 else if (trim(block) == 'highq') then ! parameter set for high-quality calculation rgkmax=max(rgkmax,8.d0) gmaxvr=max(gmaxvr,16.d0) lmaxapw=max(lmaxapw,9) lmaxo=max(lmaxo,7) nrmtscf=max(nrmtscf,1.5d0) nxlo=max(nxlo,2) lorbcnd=.true. radkpt=max(radkpt,50.d0) autokpt=.true. vkloff(:)=0.d0 nempty0=max(nempty0,10.d0) epspot=min(epspot,1.d-7) epsengy=min(epsengy,1.d-5) epsforce=min(epsforce,5.d-4) epsstress=min(epsstress,1.d-3) autolinengy=.true. gmaxrf=max(gmaxrf,4.d0) else if (trim(block) == 'vhighq') then ! parameter set for very high-quality calculation rgkmax=max(rgkmax,9.d0) gmaxvr=max(gmaxvr,18.d0) lmaxapw=max(lmaxapw,11) lmaxo=max(lmaxo,8) nrmtscf=max(nrmtscf,2.d0) nxlo=max(nxlo,3) lorbcnd=.true. radkpt=max(radkpt,90.d0) autokpt=.true. vkloff(:)=0.d0 nempty0=max(nempty0,20.d0) epspot=min(epspot,1.d-7) epsengy=min(epsengy,1.d-6) epsforce=min(epsforce,2.d-4) epsstress=min(epsstress,5.d-4) autolinengy=.true. gmaxrf=max(gmaxrf,5.d0) else ! parameter set for ultra high-quality calculation rgkmax=max(rgkmax,10.d0) gmaxvr=max(gmaxvr,20.d0) lmaxapw=max(lmaxapw,12) lmaxo=max(lmaxo,9) nrmtscf=max(nrmtscf,4.d0) nxlo=max(nxlo,3) lorbcnd=.true. radkpt=max(radkpt,120.d0) autokpt=.true. vkloff(:)=0.d0 nempty0=max(nempty0,40.d0) epspot=min(epspot,1.d-7) epsengy=min(epsengy,1.d-6) epsforce=min(epsforce,1.d-4) epsstress=min(epsstress,2.d-4) autolinengy=.true. gmaxrf=max(gmaxrf,6.d0) end if if (mp_mpi) then write(*,*) write(*,'("Info(readinput): parameters set by ",A," option")') trim(block) write(*,'(" rgkmax : ",G18.10)') rgkmax write(*,'(" gmaxvr : ",G18.10)') gmaxvr write(*,'(" lmaxapw : ",I4)') lmaxapw write(*,'(" lmaxo : ",I4)') lmaxo write(*,'(" nrmtscf : ",G18.10)') nrmtscf write(*,'(" nxlo : ",I4)') nxlo write(*,'(" lorbcnd : ",L1)') lorbcnd write(*,'(" radkpt : ",G18.10)') radkpt write(*,'(" autokpt : ",L1)') autokpt write(*,'(" vkloff : ",3G18.10)') vkloff write(*,'(" nempty0 : ",G18.10)') nempty0 write(*,'(" epspot : ",G18.10)') epspot write(*,'(" epsengy : ",G18.10)') epsengy write(*,'(" epsforce : ",G18.10)') epsforce write(*,'(" epsstress : ",G18.10)') epsstress write(*,'(" autolinengy : ",L1)') autolinengy write(*,'(" gmaxrf : ",G18.10)') gmaxrf if (trim(block) == 'lowq') then write(*,'(" lradstp : ",I4)') lradstp end if end if end if case('hmaxvr') read(50,*,err=20) hmaxvr if (hmaxvr < 0.d0) then write(*,*) write(*,'("Error(readinput): hmaxvr < 0 : ",G18.10)') hmaxvr write(*,*) stop end if case('hkmax') read(50,*,err=20) hkmax if (hkmax <= 0.d0) then write(*,*) write(*,'("Error(readinput): hkmax <= 0 : ",G18.10)') hkmax write(*,*) stop end if case('lorbcnd') read(50,*,err=20) lorbcnd case('lorbordc') read(50,*,err=20) lorbordc if (lorbordc < 2) then write(*,*) write(*,'("Error(readinput): lorbordc < 2 : ",I8)') lorbordc write(*,*) stop end if if (lorbordc > maxlorbord) then write(*,*) write(*,'("Error(readinput): lorbordc too large : ",I8)') lorbordc write(*,'("Adjust maxlorbord in modmain and recompile code")') write(*,*) stop end if case('nrmtscf') read(50,'(A)',err=20) str read(str,*,err=20) nrmtscf read(str,*,iostat=ios) nrmtscf,dnrmtscf if (nrmtscf < 0.5d0) then write(*,*) write(*,'("Error(readinput): nrmtscf < 0.5 : ",G18.10)') nrmtscf write(*,*) stop end if case('lmaxdos') read(50,*,err=20) lmaxdos if (lmaxdos < 0) then write(*,*) write(*,'("Error(readinput): lmaxdos < 0 : ",I8)') lmaxdos write(*,*) stop end if case('epsdev') read(50,*,err=20) epsdev if (epsdev <= 0.d0) then write(*,*) write(*,'("Error(readinput): epsdev <= 0 : ",G18.10)') epsdev write(*,*) stop end if case('msmooth') read(50,*,err=20) write(*,'("Info(readinput): variable ''msmooth'' is no longer used")') case('npmae') read(50,*,err=20) npmae0 case('wrtvars') read(50,*,err=20) wrtvars case('ftmtype') read(50,*,err=20) ftmtype case('tmomfix') write(*,*) write(*,'("Error(readinput): variable ''tmomfix'' is no longer used")') write(*,'(" use tm3fix instead")') write(*,*) stop case('tm3fix') read(50,*,err=20) ntmfix if (ntmfix < 1) then write(*,*) write(*,'("Error(readinput): ntmfix < 1 : ",I8)') ntmfix write(*,*) stop end if if (allocated(itmfix)) deallocate(itmfix) allocate(itmfix(7,ntmfix)) if (allocated(wkprfix)) deallocate(wkprfix) allocate(wkprfix(ntmfix)) do i=1,ntmfix read(50,*,err=20) is,ia,l if ((is < 1).or.(ia < 1).or.(l < 0)) then write(*,*) write(*,'("Error(readinput): invalid is, ia or l in tm3fix block : ",& &3I8)') is,ia,l write(*,*) stop end if itmfix(1,i)=is itmfix(2,i)=ia itmfix(3,i)=l ! read k, p, r, t for the 3-index tensor read(50,*,err=20) itmfix(4:7,i) ! read 3-index tensor component with conventional normalisation read(50,*,err=20) wkprfix(i) end do case('tauftm') read(50,*,err=20) tauftm if (tauftm < 0.d0) then write(*,*) write(*,'("Error(readinput): tauftm < 0 : ",G18.10)') tauftm write(*,*) stop end if case('ftmstep') read(50,*,err=20) write(*,'("Info(readinput): variable ''ftmstep'' is no longer used")') case('cmagz','forcecmag') read(50,*,err=20) cmagz case('rotavec') read(50,*,err=20) axang(:) case('tstime') read(50,*,err=20) tstime if (tstime <= 0.d0) then write(*,*) write(*,'("Error(readinput): tstime <= 0 : ",G18.10)') tstime write(*,*) stop end if case('dtimes') read(50,*,err=20) dtimes if (dtimes <= 0.d0) then write(*,*) write(*,'("Error(readinput): dtimes <= 0 : ",G18.10)') dtimes write(*,*) stop end if case('pulse') read(50,*,err=20) npulse if (npulse < 1) then write(*,*) write(*,'("Error(readinput): npulse < 1 : ",I8)') npulse write(*,*) stop end if if (allocated(pulse)) deallocate(pulse) allocate(pulse(12,npulse)) do i=1,npulse read(50,'(A)',err=20) str str=trim(str)//' 1.0 0.0 0.0 0.0' read(str,*,err=20) pulse(:,i) end do case('ramp') read(50,*,err=20) nramp if (nramp < 1) then write(*,*) write(*,'("Error(readinput): nramp < 1 : ",I8)') nramp write(*,*) stop end if if (allocated(ramp)) deallocate(ramp) allocate(ramp(12,nramp)) do i=1,nramp read(50,'(A)',err=20) str str=trim(str)//' 1.0 0.0 0.0 0.0' read(str,*,err=20) ramp(:,i) end do case('step') read(50,*,err=20) nstep if (nstep < 1) then write(*,*) write(*,'("Error(readinput): nstep < 1 : ",I8)') nstep write(*,*) stop end if if (allocated(step)) deallocate(step) allocate(step(9,nstep)) do i=1,nstep read(50,'(A)',err=20) str str=trim(str)//' 1.0 0.0 0.0 0.0' read(str,*,err=20) step(:,i) end do case('ncgga') read(50,*,err=20) write(*,'("Info(readinput): variable ''ncgga'' is no longer used")') case('dncgga') read(50,*,err=20) dncgga if (dncgga < 0.d0) then write(*,*) write(*,'("Error(readinput): dncgga < 0 : ",G18.10)') dncgga write(*,*) stop end if case('ntswrite') read(50,'(A)',err=20) str str=trim(str)//' 1' read(str,*,err=20) ntswrite(:) case('nxoapwlo','nxapwlo') read(50,*,err=20) nxoapwlo if (nxoapwlo < 0) then write(*,*) write(*,'("Error(readinput): nxoapwlo < 0 : ",I8)') nxoapwlo write(*,*) stop end if case('nxlo') read(50,*,err=20) nxlo if (nxlo < 0) then write(*,*) write(*,'("Error(readinput): nxlo < 0 : ",I8)') nxlo write(*,*) stop end if case('tdrho1d') read(50,*,err=20) tdrho1d case('tdrho2d') read(50,*,err=20) tdrho2d case('tdrho3d') read(50,*,err=20) tdrho3d case('tdmag1d') read(50,*,err=20) tdmag1d case('tdmag2d') read(50,*,err=20) tdmag2d case('tdmag3d') read(50,*,err=20) tdmag3d case('tdjr1d','tdcd1d') read(50,*,err=20) tdjr1d case('tdjr2d','tdcd2d') read(50,*,err=20) tdjr2d case('tdjr3d','tdcd3d') read(50,*,err=20) tdjr3d case('tddos') read(50,*,err=20) tddos case('tdlsj') read(50,*,err=20) tdlsj case('tdjtk') read(50,*,err=20) tdjtk case('tdxrmk') read(50,*,err=20) tdxrmk case('epseph') read(50,*,err=20) write(*,'("Info(readinput): variable ''epseph'' is no longer used")') case('rndevt0') read(50,*,err=20) rndevt0 case('sxcscf','ssxc','rstsf') read(50,'(A)',err=20) str read(str,*,err=20) sxcscf read(str,*,iostat=ios) sxcscf,dsxcscf case('tempk') read(50,*,err=20) tempk if (tempk <= 0.d0) then write(*,*) write(*,'("Error(readinput): tempk <= 0 : ",G18.10)') tempk write(*,*) stop end if ! set Fermi-Dirac smearing stype=3 ! set the smearing width swidth=kboltz*tempk case('avecu') read(50,*,err=20) avecu(:,1) read(50,*,err=20) avecu(:,2) read(50,*,err=20) avecu(:,3) case('scaleu') read(50,*,err=20) scu case('scaleu1') read(50,*,err=20) scu1 case('scaleu2') read(50,*,err=20) scu2 case('scaleu3') read(50,*,err=20) scu3 case('q0cut') read(50,*,err=20) q0cut if (q0cut < 0.d0) then write(*,*) write(*,'("Error(readinput): q0cut < 0 : ",G18.10)') q0cut write(*,*) stop end if case('rndbfcu') read(50,*,err=20) rndbfcu case('bfielduc') read(50,*,err=20) bfielduc case('efielduc') read(50,*,err=20) efielduc case('tplotq0') read(50,*,err=20) tplotq0 case('trdvclr') read(50,*,err=20) trdvclr case('evtype') read(50,*,err=20) write(*,'("Info(readinput): variable ''evtype'' is no longer used")') case('wmaxgw') read(50,*,err=20) wmaxgw case('twdiag') read(50,*,err=20) twdiag case('tsediag') read(50,*,err=20) tsediag case('actype') read(50,*,err=20) actype case('npole') read(50,*,err=20) npole if (npole < 1) then write(*,*) write(*,'("Error(readinput): npole < 1 : ",I8)') npole write(*,*) stop end if case('nspade') read(50,*,err=20) nspade if (nspade < 1) then write(*,*) write(*,'("Error(readinput): nspade < 1 : ",I8)') nspade write(*,*) stop end if case('tfav0') read(50,*,err=20) tfav0 case('rmtscf') read(50,*,err=20) rmtscf if (rmtscf <= 0.d0) then write(*,*) write(*,'("Error(readinput): rmtscf <= 0 : ",G18.10)') rmtscf write(*,*) stop end if case('mrmtav') read(50,*,err=20) mrmtav case('rmtall') read(50,*,err=20) rmtall case('maxthd','omp_num_threads','OMP_NUM_THREADS') read(50,*,err=20) maxthd case('maxthd1') read(50,*,err=20) maxthd1 case('maxthdmkl') read(50,*,err=20) maxthdmkl case('maxlvl','omp_max_active_levels','OMP_MAX_ACTIVE_LEVELS') read(50,*,err=20) maxlvl if (maxlvl < 1) then write(*,*) write(*,'("Error(readinput): maxlvl < 1 : ",I8)') maxlvl write(*,*) stop end if case('stable') read(50,*,err=20) lv if (lv) then autolinengy=.true. mrmtav=1 lmaxapw=max(lmaxapw,10) gmaxvr=max(gmaxvr,24.d0) msmgmt=max(msmgmt,4) if (mp_mpi) then write(*,*) write(*,'("Info(readinput): parameters set by stable option")') write(*,'(" autolinengy : ",L1)') autolinengy write(*,'(" mrmtav : ",I4)') mrmtav write(*,'(" lmaxapw : ",I4)') lmaxapw write(*,'(" gmaxvr : ",G18.10)') gmaxvr write(*,'(" msmgmt : ",I4)') msmgmt end if end if case('metagga') read(50,*,err=20) lv if (lv) then lmaxi=max(lmaxi,2) gmaxvr=max(gmaxvr,16.d0) nrmtscf=max(nrmtscf,3.d0) msmgmt=max(msmgmt,4) epspot=1.d6 epsengy=min(epsengy,1.d-6) if (mp_mpi) then write(*,*) write(*,'("Info(readinput): parameters set by metagga option")') write(*,'(" lmaxi : ",I4)') lmaxi write(*,'(" gmaxvr : ",G18.10)') gmaxvr write(*,'(" nrmtscf : ",G18.10)') nrmtscf write(*,'(" msmgmt : ",I4)') msmgmt write(*,'(" epspot : ",G18.10)') epspot write(*,'(" epsengy : ",G18.10)') epsengy end if end if case('t0tdlr') read(50,*,err=20) write(*,'("Info(readinput): variable ''t0tdlr'' is no longer used")') case('tdphi') read(50,*,err=20) tdphi ! convert phase from degrees to radians tdphi=tdphi*pi/180.d0 case('thetamld') read(50,*,err=20) thetamld ! convert MLD angle from degrees to radians thetamld=thetamld*pi/180.d0 case('ntsbackup') read(50,*,err=20) ntsbackup case('seedname') read(50,*,err=20) seedname seedname=adjustl(seedname) case('num_wann') read(50,*,err=20) num_wann case('idxw90','wann_bands') read(50,'(A)',err=20) str num_bands=1024 if (allocated(idxw90)) deallocate(idxw90) allocate(idxw90(num_bands)) call numlist(str,num_bands,idxw90) case('num_iter') read(50,*,err=20) num_iter case('dis_num_iter') read(50,*,err=20) dis_num_iter case('trial_step') read(50,*,err=20) trial_step case('xlwin','wannierExtra') if (allocated(xlwin)) deallocate(xlwin) allocate(xlwin(0)) nxlwin=0 do read(50,'(A)',err=20) str if (trim(str) == '') goto 10 xlwin=[xlwin(1:nxlwin),str] nxlwin=nxlwin+1 end do case('wrtunk') read(50,*,err=20) wrtunk case('tbdip') read(50,*,err=20) tbdip case('tjr','tcden') read(50,*,err=20) tjr case('tauefm') read(50,*,err=20) tauefm case('epsefm') read(50,*,err=20) epsefm case('ehfb') read(50,*,err=20) ehfb case('t0gclq0') read(50,*,err=20) t0gclq0 case('tafindt') read(50,*,err=20) tafindt case('afindscf') read(50,*,err=20) write(*,'("Info(readinput): variable ''afindscf'' is no longer used")') case('afindpm') read(50,*,err=20) afindpm(:) if (afindpm(2) == 0.d0) then write(*,*) write(*,'("Error(readinput): afindpm(2) = 0")') write(*,*) stop end if case('nkspolar') read(50,*,err=20) nkspolar if (nkspolar < 1) then write(*,*) write(*,'("Error(readinput): nkspolar < 1 : ",I8)') nkspolar write(*,*) stop end if case('ntsforce') read(50,*,err=20) ntsforce if (ntsforce < 1) then write(*,*) write(*,'("Error(readinput): ntsforce < 1 : ",I8)') ntsforce write(*,*) stop end if case('wphcut') read(50,*,err=20) wphcut if (wphcut <= 0.d0) then write(*,*) write(*,'("Error(readinput): wphcut <= 0 : ",G18.10)') wphcut write(*,*) stop end if case('ephscf') read(50,*,err=20) ephscf(:) case('anomalous') read(50,*,err=20) anomalous case('tephde') read(50,*,err=20) tephde case('bdiag') read(50,*,err=20) bdiag case('ecutb') read(50,*,err=20) ecutb if (ecutb <= 0.d0) then write(*,*) write(*,'("Error(readinput): ecutb <= 0 : ",G18.10)') ecutb write(*,*) stop end if case('ediag') read(50,*,err=20) ediag case('pwxpsn') read(50,*,err=20) pwxpsn if (pwxpsn < 1) then write(*,*) write(*,'("Error(readinput): pwxpsn < 1 : ",I8)') pwxpsn write(*,*) stop end if case('ramdisk') read(50,*,err=20) ramdisk case('wrtdsk') read(50,*,err=20) wrtdsk case('epsdmat') read(50,*,err=20) epsdmat case('tm3old') read(50,*,err=20) tm3old case('batch') read(50,*,err=20) batch case('tafspt') read(50,*,err=20) tafspt case('trdatdv') read(50,*,err=20) trdatdv case('atdfc') read(50,*,err=20) atdfc if (atdfc < 0.d0) then write(*,*) write(*,'("Error(readinput): atdfc < 0 : ",G18.10)') atdfc write(*,*) stop end if case('maxforce') read(50,*,err=20) maxforce case('msmgmt','msmg2mt') read(50,*,err=20) msmgmt case('ntsorth') read(50,*,err=20) ntsorth case('deltabf') read(50,*,err=20) deltabf if (deltabf <= 0.d0) then write(*,*) write(*,'("Error(readinput): deltabf <= 0 : ",G18.10)') deltabf write(*,*) stop end if case('jtconst0') read(50,*,err=20) jtconst0 case('trmt0') read(50,*,err=20) trmt0 case('ksgwrho') read(50,*,err=20) ksgwrho case('npfftg') read(50,*,err=20) npfftg case('npfftgc') read(50,*,err=20) npfftgc case('npfftq') read(50,*,err=20) npfftq case('npfftw') read(50,*,err=20) npfftw case('tphnat') read(50,*,err=20) tphnat case('ecutthc') read(50,*,err=20) ecutthc if (ecutthc <= 0.d0) then write(*,*) write(*,'("Error(readinput): ecutthc <= 0 : ",G18.10)') ecutthc write(*,*) stop end if case('tbdipu') read(50,*,err=20) tbdipu case('bdipscf') read(50,*,err=20) bdipscf case('') goto 10 case default write(*,*) write(*,'("Error(readinput): invalid block name : ",A)') trim(block) write(*,*) stop end select goto 10 20 continue write(*,*) write(*,'("Error(readinput): error reading from elk.in")') write(*,'("Problem occurred in ''",A,"'' block")') trim(block) write(*,'("Check input convention in manual")') write(*,*) stop 30 continue close(50) ! scale the speed of light solsc=sol*solscf ! scale and rotate the lattice vectors (not referenced again in code) avec(:,:)=sc*avec(:,:) avec(:,1)=sc1*avec(:,1) avec(:,2)=sc2*avec(:,2) avec(:,3)=sc3*avec(:,3) avec(1,:)=scx*avec(1,:) avec(2,:)=scy*avec(2,:) avec(3,:)=scz*avec(3,:) t1=axang(4) if (t1 /= 0.d0) then t1=t1*pi/180.d0 call axangrot(axang(:),t1,rot) do i=1,3 v(:)=avec(:,i) call r3mv(rot,v,avec(:,i)) end do end if ! randomise lattice vectors if required if (rndavec > 0.d0) then do i=1,3 do j=1,3 t1=rndavec*(randomu()-0.5d0) avec(i,j)=avec(i,j)+t1 end do end do end if ! check if reference lattice vectors should be used tavref=(any(abs(avecref(:,:)) > epslat)) ! case of isolated molecule if (molecule) then ! convert atomic positions from Cartesian to lattice coordinates call r3minv(avec,ainv) do is=1,nspecies do ia=1,natoms(is) call r3mv(ainv,atposl(:,ia,is),v) atposl(:,ia,is)=v(:) end do end do end if ! randomise atomic positions if required if (rndatposc > 0.d0) then call r3minv(avec,ainv) do is=1,nspecies do ia=1,natoms(is) call r3mv(avec,atposl(:,ia,is),v) do i=1,3 t1=rndatposc*(randomu()-0.5d0) v(i)=v(i)+t1 end do call r3mv(ainv,v,atposl(:,ia,is)) end do end do end if ! randomise the muffin-tin magnetic fields if required if (rndbfcmt > 0.d0) then do is=1,nspecies do ia=1,natoms(is) do i=1,3 t1=rndbfcmt*(randomu()-0.5d0) bfcmt0(i,ia,is)=bfcmt0(i,ia,is)+t1 end do end do end do end if ! set fxctype to fxctype if required if (fxctype(1) == -1) fxctype(:)=xctype(:) ! find primitive cell if required if (primcell) call findprimcell ! scale the ultracell vectors if required avecu(:,1)=scu1*avecu(:,1) avecu(:,2)=scu2*avecu(:,2) avecu(:,3)=scu3*avecu(:,3) avecu(:,:)=scu*avecu(:,:) ! read in atomic species data call readspecies return end subroutine !EOC elk-10.4.5/src/PaxHeaders/numlist.f900000644000000000000000000000013214760372376014253 xustar0030 mtime=1740764414.544360328 30 atime=1740764413.242353568 30 ctime=1740764414.544360328 elk-10.4.5/src/numlist.f900000644002504400250440000000273214760372376017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin, ! Lars Nordstrom and J. K. Dewhurst. This file is distributed under the terms of ! the GNU General Public License. See the file COPYING for license details. !BOP ! !ROUTINE: numlist ! !INTERFACE: subroutine numlist(str,n,list) ! !INPUT/OUTPUT PARAMETERS: ! str : string to be converted to list of numbers (in,character(*)) ! n : on entry, the maximum allowed number of elements; on exit, the number ! of elements in the list (inout,integer) ! list : list of elements (out,integer(n)) ! !DESCRIPTION: ! Converts a space- or comma-separated string of integers, including ranges, ! to a list. For example, the string `{\tt 1,2,10-13 5 6}' would be converted ! to the list {\tt 1,2,10,11,12,13,5,6}. ! ! !REVISION HISTORY: ! Created May 2015 (Manh Duc Le) !EOP !BOC implicit none ! arguments character(*), intent(in) :: str integer, intent(inout) :: n integer, intent(out) :: list(n) ! local variables integer i0,i1,i,j,m,ios ! automatic arrays integer l(n) i=0 i0=1 do m=index(str(i0:),'-') if (m == 0) then i1=256 else i1=i0+m-2 end if l(:)=0 read(str(i0:i1),*,iostat=ios) l if (i > 0) then do j=list(i)+1,l(1)-1 if (i == n) return i=i+1 list(i)=j end do end if do j=1,n if (l(j) == 0) exit if (i == n) return i=i+1 list(i)=l(j) end do if (m == 0) then n=i return end if i0=i0+m end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/hermite.f900000644000000000000000000000013214760372376014215 xustar0030 mtime=1740764414.545360333 30 atime=1740764413.244353579 30 ctime=1740764414.545360333 elk-10.4.5/src/hermite.f900000644002504400250440000000266114760372376016744 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: hermite ! !INTERFACE: real(8) function hermite(n,x) ! !INPUT/OUTPUT PARAMETERS: ! n : order of Hermite polynomial (in,integer) ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the $n$th Hermite polynomial. The recurrence relation ! $$ H_i(x)=2xH_{i-1}(x)-2nH_{i-2}(x), $$ ! with $H_0=1$ and $H_1=2x$, is used. This procedure is numerically stable ! and accurate to near machine precision for $n\le 20$. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x ! local variables integer i real(8) h1,h2,ht ! fast return if possible if (n == 0) then hermite=1.d0 return else if (n == 1) then hermite=2.d0*x return else if (n == 2) then hermite=4.d0*x**2-2.d0 return end if if (n < 0) then write(*,*) write(*,'("Error(hermite): n < 0 : ",I8)') n write(*,*) stop end if if (n > 20) then write(*,*) write(*,'("Error(hermite): n out of range : ",I8)') n write(*,*) stop end if if (abs(x) > 1.d15) then write(*,*) write(*,'("Error(hermite): x out of range : ",G18.10)') x write(*,*) stop end if h1=2.d0*x h2=1.d0 do i=2,n ht=2.d0*(x*h1-dble(i-1)*h2) h2=h1 h1=ht end do hermite=h1 end function !EOC elk-10.4.5/src/PaxHeaders/rvfcross.f900000644000000000000000000000013214760372376014427 xustar0030 mtime=1740764414.546360338 30 atime=1740764413.245353584 30 ctime=1740764414.546360338 elk-10.4.5/src/rvfcross.f900000644002504400250440000000420614760372376017153 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rvfcross ! !INTERFACE: subroutine rvfcross(rvfmt1,rvfir1,rvfmt2,rvfir2,rvfmt3,rvfir3) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! rvfmt1 : first input muffin-tin field (in,real(npmtmax,natmtot,3)) ! rvfir1 : first input interstitial field (in,real(ngtot,3)) ! rvfmt2 : second input muffin-tin field (in,real(npmtmax,natmtot,3)) ! rvfir2 : second input interstitial field (in,real(ngtot,3)) ! rvfmt3 : output muffin-tin field (out,real(npmtmax,natmtot,3)) ! rvfir3 : output interstitial field (out,real(ngtot,3)) ! !DESCRIPTION: ! Given two real vector fields, ${\bf f}_1$ and ${\bf f}_2$, defined over the ! entire unit cell, this routine computes the local cross product ! $$ {\bf f}_3({\bf r})\equiv{\bf f}_1({\bf r})\times{\bf f}_2({\bf r}). $$ ! ! !REVISION HISTORY: ! Created February 2007 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rvfmt1(npmtmax,natmtot,3),rvfir1(ngtot,3) real(8), intent(in) :: rvfmt2(npmtmax,natmtot,3),rvfir2(ngtot,3) real(8), intent(out) :: rvfmt3(npmtmax,natmtot,3),rvfir3(ngtot,3) ! local variables integer is,ias,nr,nri,ir,i real(8) v1(3),v2(3),v3(3) ! allocatable arrays real(8), allocatable :: rvfmt4(:,:),rvfmt5(:,:) !---------------------------! ! muffin-tin region ! !---------------------------! allocate(rvfmt4(npmtmax,3),rvfmt5(npmtmax,3)) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) do i=1,3 call rbsht(nr,nri,rvfmt1(:,ias,i),rvfmt4(:,i)) call rbsht(nr,nri,rvfmt2(:,ias,i),rvfmt5(:,i)) end do do i=1,npmt(is) v1(:)=rvfmt4(i,:) v2(:)=rvfmt5(i,:) call r3cross(v1,v2,v3) rvfmt4(i,:)=v3(:) end do do i=1,3 call rfsht(nr,nri,rvfmt4(:,i),rvfmt3(:,ias,i)) end do end do deallocate(rvfmt4,rvfmt5) !-----------------------------! ! interstitial region ! !-----------------------------! do ir=1,ngtot v1(:)=rvfir1(ir,:) v2(:)=rvfir2(ir,:) call r3cross(v1,v2,v3) rvfir3(ir,:)=v3(:) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/genfspecies.f900000644000000000000000000000013214760372376015053 xustar0030 mtime=1740764414.547360343 30 atime=1740764413.247353594 30 ctime=1740764414.547360343 elk-10.4.5/src/genfspecies.f900000644002504400250440000000644214760372376017603 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genfspecies(zn,symb) use modmain use modmpi implicit none ! arguments real(8), intent(in) :: zn character(*), intent(in) :: symb ! local variables integer, parameter :: nit=4 integer nst,ist,jst integer nmax,in,il,ik integer nrm,nr,ir,it integer n(maxstsp),l(maxstsp),k(maxstsp) integer idx(maxstsp),iv(maxstsp) real(8) rm,rmin,rmax real(8) mass,t1,t2,t3 real(8) occ(maxstsp),eval(maxstsp),rv(maxstsp) character(64) name ! allocatable arrays real(8), allocatable :: r(:),rho(:),vr(:),rwf(:,:,:) ! external functions real(8), external :: massnucl name='Fractional species' ! set up the initial occupation numbers occ(:)=0.d0 t1=abs(zn) nmax=1 ist=0 do in=1,maxstsp do il=0,in-1 do ik=max(il,1),il+1 t2=dble(2*ik) t2=min(t2,t1) ist=ist+1 n(ist)=in l(ist)=il k(ist)=ik occ(ist)=t2 if (t2 > epsocc) nmax=in t1=t1-t2 if (ist == maxstsp) then if (t1 > epsocc) then write(*,*) write(*,'("Error(genfspecies): too many states for fractional & &species ",A)') trim(symb) write(*,*) stop else goto 10 end if end if end do end do end do 10 continue ! minimum radius rmin=2.d-6/sqrt(abs(zn)) ! initial maximum radius rmax=100.d0 ! initial muffin-tin radius rm=2.d0 ! number of points to muffin-tin radius nrm=100*(nmax+1) ! iterate the solution but not to self-consistency do it=1,nit ! number of points to effective infinity t1=log(rm/rmin) t2=log(rmax/rmin) t3=dble(nrm)*t2/t1 nr=int(t3) allocate(r(nr),rho(nr),vr(nr),rwf(nr,2,maxstsp)) ! generate logarithmic radial mesh t2=t1/dble(nrm-1) do ir=1,nr r(ir)=rmin*exp(dble(ir-1)*t2) end do ! solve the Kohn-Sham-Dirac equation for the atom call atom(sol,.true.,zn,maxstsp,n,l,k,occ,3,0,nr,r,eval,rho,vr,rwf) ! check for spurious eigenvalues do ist=2,maxstsp if (eval(ist) < eval(1)) eval(ist)=1.d6 end do ! recompute the effective infinity do ir=nr,1,-1 if (rho(ir) > 1.d-20) then rmax=1.75d0*r(ir) exit end if end do ! estimate the muffin-tin radius do ir=nr,1,-1 if (rho(ir) > 2.d-2) then rm=r(ir) exit end if end do if (rm < 1.d0) rm=1.d0 if (rm > 3.2d0) rm=3.2d0 ! sort the eigenvalues call sortidx(maxstsp,eval,idx) ! recompute the occupation numbers occ(:)=0.d0 t1=abs(zn) do ist=1,maxstsp jst=idx(ist) ik=k(jst) t2=dble(2*ik) t2=min(t2,t1) occ(jst)=t2 t1=t1-t2 end do deallocate(r,rho,vr,rwf) end do ! rearrange the arrays iv(:)=n(:) n(:)=iv(idx(:)) iv(:)=l(:) l(:)=iv(idx(:)) iv(:)=k(:) k(:)=iv(idx(:)) rv(:)=occ(:) occ(:)=rv(idx(:)) rv(:)=eval(:) eval(:)=rv(idx(:)) ! find the number of occupied states nst=0 do ist=1,maxstsp if (occ(ist) < epsocc) then nst=ist exit end if end do ! estimate the nuclear mass mass=massnucl(zn) ! convert from 'atomic mass units' to atomic units mass=mass*amu ! write the species file call writespecies(symb,name,zn,mass,rmin,rm,rmax,nrm,nst,n,l,k,occ,eval) if (mp_mpi) then write(*,'("Info(genfspecies): wrote fractional species file ",A,".in")') & trim(symb) end if end subroutine elk-10.4.5/src/PaxHeaders/atpstep.f900000644000000000000000000000013214760372376014240 xustar0030 mtime=1740764414.548360349 30 atime=1740764413.249353605 30 ctime=1740764414.548360349 elk-10.4.5/src/atpstep.f900000644002504400250440000000352314760372376016765 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: atpstep ! !INTERFACE: subroutine atpstep ! !USES: use modmain use modmpi ! !DESCRIPTION: ! Makes a geometry optimisation step and updates the current atomic positions ! according to the force on each atom. If ${\bf r}_{ij}^m$ is the position and ! ${\bf F}_{ij}^m$ is the force acting on it for atom $j$ of species $i$ and ! after time step $m$, then the new position is calculated by ! $$ {\bf r}_{ij}^{m+1}={\bf r}_{ij}^m+\tau_{ij}^m\left({\bf F}_{ij}^m ! +{\bf F}_{ij}^{m-1}\right), $$ ! where $\tau_{ij}^m$ is a parameter governing the size of the displacement. ! If ${\bf F}_{ij}^m\cdot{\bf F}_{ij}^{m-1}>0$ then $\tau_{ij}^m$ is ! increased, otherwise it is decreased. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ias,n real(8) t1 do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! compute the dot-product between the current and previous total force t1=dot_product(forcetot(1:3,ias),forcetotp(1:3,ias)) ! if the force is in the same direction then increase step size parameter if (t1 > 0.d0) then tauatp(ias)=tauatp(ias)+tau0atp else tauatp(ias)=tau0atp end if ! make atomic position step atposc(1:3,ia,is)=atposc(1:3,ia,is)+tauatp(ias)*(forcetot(1:3,ias) & +forcetotp(1:3,ias)) end do end do ! each MPI process should have identical atomic positions n=3*maxatoms*maxspecies call mpi_bcast(atposc,n,mpi_double_precision,0,mpicom,ierror) do is=1,nspecies do ia=1,natoms(is) ! compute the lattice coordinates of the atomic positions call r3mv(ainv,atposc(:,ia,is),atposl(:,ia,is)) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/dmatls.f900000644000000000000000000000013214760372376014044 xustar0030 mtime=1740764414.549360354 30 atime=1740764413.251353615 30 ctime=1740764414.549360354 elk-10.4.5/src/dmatls.f900000644002504400250440000000162114760372376016566 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dmatls(dmat,xl,xs) use modmain implicit none ! arguments complex(8), intent(in) :: dmat(lmmaxo,nspinor,lmmaxo,nspinor) real(8), intent(out) :: xl(3),xs(3) ! local variables integer ispn,lm ! automatic arrays complex(8) zlflm(lmmaxo,3) ! compute tr(LD) xl(:)=0.d0 do ispn=1,nspinor do lm=1,lmmaxo call lopzflm(lmaxo,dmat(:,ispn,lm,ispn),lmmaxo,zlflm) xl(:)=xl(:)+dble(zlflm(lm,:)) end do end do ! compute tr(sigma D) xs(:)=0.d0 if (spinpol) then do lm=1,lmmaxo xs(1)=xs(1)+dble(dmat(lm,2,lm,1)+dmat(lm,1,lm,2)) xs(2)=xs(2)+dble(-zi*dmat(lm,2,lm,1)+zi*dmat(lm,1,lm,2)) xs(3)=xs(3)+dble(dmat(lm,1,lm,1)-dmat(lm,2,lm,2)) end do ! S = 1/2 sigma xs(:)=0.5d0*xs(:) end if end subroutine elk-10.4.5/src/PaxHeaders/writeengy.f900000644000000000000000000000013114760372376014574 xustar0030 mtime=1740764414.551360364 29 atime=1740764413.25235362 30 ctime=1740764414.551360364 elk-10.4.5/src/writeengy.f900000644002504400250440000000305014760372376017315 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine writeengy(fnum) use modmain use moddftu implicit none ! arguments integer, intent(in) :: fnum write(fnum,*) write(fnum,'("Energies :")') write(fnum,'(" Fermi",T30,": ",G22.12)') efermi write(fnum,'(" sum of eigenvalues",T30,": ",G22.12)') evalsum write(fnum,'(" electron kinetic",T30,": ",G22.12)') engykn write(fnum,'(" core electron kinetic",T30,": ",G22.12)') engykncr write(fnum,'(" Coulomb",T30,": ",G22.12)') engycl write(fnum,'(" Coulomb potential",T30,": ",G22.12)') engyvcl write(fnum,'(" nuclear-nuclear",T30,": ",G22.12)') engynn write(fnum,'(" electron-nuclear",T30,": ",G22.12)') engyen write(fnum,'(" Hartree",T30,": ",G22.12)') engyhar write(fnum,'(" Madelung",T30,": ",G22.12)') engymad write(fnum,'(" xc potential",T30,": ",G22.12)') engyvxc if (spinpol) then write(fnum,'(" xc effective B-field",T30,": ",G22.12)') engybxc write(fnum,'(" external B-field",T30,": ",G22.12)') engybext end if write(fnum,'(" exchange",T30,": ",G22.12)') engyx write(fnum,'(" correlation",T30,": ",G22.12)') engyc if (dftu /= 0) then write(fnum,'(" DFT+U",T30,": ",G22.12)') engydu end if if (stype == 3) then write(fnum,'(" electron entropic",T30,": ",G22.12)') engyts end if write(fnum,'(" total energy",T30,": ",G22.12)') engytot if (spinpol) then write(fnum,'(" (external B-field energy excluded from total)")') end if flush(fnum) end subroutine elk-10.4.5/src/PaxHeaders/writechg.f900000644000000000000000000000013214760372376014374 xustar0030 mtime=1740764414.552360369 30 atime=1740764413.254353631 30 ctime=1740764414.552360369 elk-10.4.5/src/writechg.f900000644002504400250440000000225114760372376017116 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine writechg(fnum) use modmain implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,ia,ias ! write charges write(fnum,*) write(fnum,'("Charges :")') write(fnum,'(" core",T30,": ",G18.10)') chgcrtot write(fnum,'(" valence",T30,": ",G18.10)') chgval write(fnum,'(" interstitial",T30,": ",G18.10)') chgir write(fnum,'(" muffin-tins (core leakage)")') do is=1,nspecies write(fnum,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(fnum,'(" atom ",I4,T30,": ",G18.10," (",G18.10,")")') ia, & chgmt(ias),chgcrlk(ias) end do end do write(fnum,'(" total in muffin-tins",T30,": ",G18.10)') chgmttot if (chgexs /= 0.d0) then write(fnum,'(" excess",T30,": ",G18.10)') chgexs end if write(fnum,'(" total calculated charge",T30,": ",G18.10)') chgcalc write(fnum,'(" total charge",T30,": ",G18.10)') chgtot write(fnum,'(" error",T30,": ",G18.10)') abs(chgtot-chgcalc) flush(fnum) end subroutine elk-10.4.5/src/PaxHeaders/genlofr.f900000644000000000000000000000013214760372376014214 xustar0030 mtime=1740764414.553360375 30 atime=1740764413.256353641 30 ctime=1740764414.553360375 elk-10.4.5/src/genlofr.f900000644002504400250440000001126514760372376016743 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genlofr ! !INTERFACE: subroutine genlofr ! !USES: use modmain ! !DESCRIPTION: ! Generates the local-orbital radial functions. This is done by integrating ! the scalar relativistic Schr\"{o}dinger equation (or its energy deriatives) ! at the current linearisation energies using the spherical part of the ! Kohn-Sham potential. For each local-orbital, a linear combination of ! {\tt lorbord} radial functions is constructed such that its radial ! derivatives up to order ${\tt lorbord}-1$ are zero at the muffin-tin radius. ! This function is normalised and the radial Hamiltonian applied to it. The ! results are stored in the global array {\tt lofr}. ! ! !REVISION HISTORY: ! Created March 2003 (JKD) ! Copied to equivalent atoms, February 2010 (A. Kozhevnikov and JKD) !EOP !BOC implicit none ! local variables integer is,ia,ja,ias,jas integer nr,nri,iro,ir,i integer i0,i1,nn,l,info integer ilo,jlo,io,jo real(8) e,t1 ! automatic arrays integer ipiv(nplorb) real(8) vr(nrmtmax),fr(nrmtmax) real(8) p0(nrmtmax,lorbordmax),p1(nrmtmax) real(8) q0(nrmtmax),q1(nrmtmax),ep0(nrmtmax,lorbordmax) real(8) p0c(nrmtmax,nlomax),ep0c(nrmtmax,nlomax) real(8) ya(nplorb),a(nplorb,nplorb),b(nplorb) ! external functions real(8), external :: polynm do is=1,nspecies nr=nrmt(is) nri=nrmti(is) iro=nri+1 do ia=1,natoms(is) ! perform calculation for only the first equivalent atom if (.not.tfeqat(ia,is)) cycle ias=idxas(ia,is) ! use spherical part of potential i1=lmmaxi*(nri-1)+1 vr(1:nri)=vsmt(1:i1:lmmaxi,ias)*y00 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 vr(iro:nr)=vsmt(i0:i1:lmmaxo,ias)*y00 do ilo=1,nlorb(is) l=lorbl(ilo,is) do jo=1,lorbord(ilo,is) ! linearisation energy accounting for energy derivative e=lorbe(jo,ilo,ias)+dble(lorbdm(jo,ilo,is))*delorb ! integrate the radial Schrodinger equation call rschrodint(solsc,l,e,nr,rlmt(:,1,is),vr,nn,p0(:,jo),p1,q0,q1) ep0(1:nr,jo)=e*p0(1:nr,jo) ! normalise radial functions fr(1:nr)=p0(1:nr,jo)**2 t1=dot_product(wrmt(1:nr,is),fr(1:nr)) t1=1.d0/sqrt(abs(t1)) p0(1:nr,jo)=t1*p0(1:nr,jo) ep0(1:nr,jo)=t1*ep0(1:nr,jo) ! set up the matrix of radial derivatives do i=1,nplorb ir=nr-nplorb+i ya(i)=p0(ir,jo)*rlmt(ir,-1,is) end do a(1,jo)=ya(nplorb) ir=nr-nplorb+1 do io=2,lorbord(ilo,is) a(io,jo)=polynm(io-1,nplorb,rlmt(ir,1,is),ya,rmt(is)) end do end do ! set up the target vector b(1:nplorb)=0.d0 b(lorbord(ilo,is))=1.d0 ! solve the linear system call dgesv(lorbord(ilo,is),1,a,nplorb,ipiv,b,nplorb,info) if (info /= 0) goto 10 ! generate linear combination of radial functions p0c(1:nr,ilo)=0.d0 ep0c(1:nr,ilo)=0.d0 do io=1,lorbord(ilo,is) t1=b(io) p0c(1:nr,ilo)=p0c(1:nr,ilo)+t1*p0(1:nr,io) ep0c(1:nr,ilo)=ep0c(1:nr,ilo)+t1*ep0(1:nr,io) end do ! normalise radial functions fr(1:nr)=p0c(1:nr,ilo)**2 t1=dot_product(wrmt(1:nr,is),fr(1:nr)) t1=1.d0/sqrt(abs(t1)) p0c(1:nr,ilo)=t1*p0c(1:nr,ilo) ep0c(1:nr,ilo)=t1*ep0c(1:nr,ilo) ! subtract linear combination of previous local-orbitals with same l do jlo=1,ilo-1 if (lorbl(jlo,is) == l) then fr(1:nr)=p0c(1:nr,ilo)*p0c(1:nr,jlo) t1=-dot_product(wrmt(1:nr,is),fr(1:nr)) p0c(1:nr,ilo)=p0c(1:nr,ilo)+t1*p0c(1:nr,jlo) ep0c(1:nr,ilo)=ep0c(1:nr,ilo)+t1*ep0c(1:nr,jlo) end if end do ! normalise radial functions again if (ilo > 1) then fr(1:nr)=p0c(1:nr,ilo)**2 t1=abs(dot_product(wrmt(1:nr,is),fr(1:nr))) if (t1 < 1.d-25) goto 10 t1=1.d0/sqrt(t1) p0c(1:nr,ilo)=t1*p0c(1:nr,ilo) ep0c(1:nr,ilo)=t1*ep0c(1:nr,ilo) end if ! divide by r and store in global array do ir=1,nr t1=rlmt(ir,-1,is) lofr(ir,1,ilo,ias)=t1*p0c(ir,ilo) lofr(ir,2,ilo,ias)=t1*ep0c(ir,ilo) end do end do ! copy to equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then jas=idxas(ja,is) do ilo=1,nlorb(is) lofr(1:nr,1:2,ilo,jas)=lofr(1:nr,1:2,ilo,ias) end do end if end do ! end loop over atoms and species end do end do return 10 continue write(*,*) write(*,'("Error(genlofr): degenerate local-orbital radial functions")') write(*,'(" for species ",I4)') is write(*,'(" atom ",I4)') ia write(*,'(" and local-orbital ",I4)') ilo write(*,*) stop end subroutine !EOC elk-10.4.5/src/PaxHeaders/rotrfmt.f900000644000000000000000000000013014760372376014253 xustar0029 mtime=1740764414.55436038 30 atime=1740764413.257353646 29 ctime=1740764414.55436038 elk-10.4.5/src/rotrfmt.f900000644002504400250440000001403414760372376017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rotrfmt(rot,nr,nri,rfmt1,rfmt2) use modmain implicit none ! arguments real(8), intent(in) :: rot(3,3) integer, intent(in) :: nr,nri real(8), intent(in) :: rfmt1(*) real(8), intent(out) :: rfmt2(*) ! local variables integer i ! inner part of muffin-tin call rotrflm(rot,lmaxi,nri,lmmaxi,rfmt1,rfmt2) ! outer part of muffin-tin i=lmmaxi*nri+1 call rotrflm(rot,lmaxo,nr-nri,lmmaxo,rfmt1(i),rfmt2(i)) return contains !BOP ! !ROUTINE: rotrflm ! !INTERFACE: subroutine rotrflm(rot,lmax,n,ld,rflm1,rflm2) ! !INPUT/OUTPUT PARAMETERS: ! rot : rotation matrix (in,real(3,3)) ! lmax : maximum angular momentum (in,integer) ! n : number of functions to rotate (in,integer) ! ld : leading dimension (in,integer) ! rflm1 : coefficients of the real spherical harmonic expansion for each ! function (in,real(ld,n)) ! rflm2 : coefficients of rotated functions (out,complex(ld,n)) ! !DESCRIPTION: ! Rotates a set of real functions ! $$ f_i({\bf r})=\sum_{lm}f_{lm}^iR_{lm}(\hat{\bf r}) $$ ! for all $i$, given the coefficients $f_{lm}^i$ and a rotation matrix $R$. ! This is done by first the computing the Euler angles $(\alpha,\beta,\gamma)$ ! of $R^{-1}$ (see routine {\tt roteuler}) and then applying the spherical ! harmonic rotation matrix generated by the routine {\tt rlmrot}. ! ! !REVISION HISTORY: ! Created December 2008 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rot(3,3) integer, intent(in) :: lmax,n,ld real(8), intent(in) :: rflm1(ld,*) real(8), intent(out) :: rflm2(ld,*) ! local variables integer l,lm,nm,p real(8) det,ang(3),angi(3) ! automatic arrays real(8) d(ld,ld) if (n == 0) return ! find the determinant det=rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) & +rot(2,1)*(rot(3,2)*rot(1,3)-rot(1,2)*rot(3,3)) & +rot(3,1)*(rot(1,2)*rot(2,3)-rot(2,2)*rot(1,3)) ! calculate the Euler angles of the proper rotation if (det > 0.d0) then p=1 call roteuler(rot,ang) else p=-1 call roteuler(-rot(:,:),ang) end if ! inverse rotation: the function is to be rotated, not the spherical harmonics angi(1)=-ang(3) angi(2)=-ang(2) angi(3)=-ang(1) ! determine the rotation matrix for real spherical harmonics call rlmrot(p,angi,lmax,ld,d) ! apply rotation matrix do l=0,lmax nm=2*l+1 lm=l**2+1 call dgemm('N','N',nm,n,nm,1.d0,d(lm,lm),ld,rflm1(lm,1),ld,0.d0,rflm2(lm,1), & ld) end do end subroutine !EOC !BOP ! !ROUTINE: rlmrot ! !INTERFACE: subroutine rlmrot(p,ang,lmax,ld,d) ! !INPUT/OUTPUT PARAMETERS: ! p : if p=-1 then the rotation matrix is improper (in,integer) ! ang : Euler angles; alpha, beta, gamma (in,real(3)) ! lmax : maximum angular momentum (in,integer) ! ld : leading dimension (in,integer) ! d : real spherical harmonic rotation matrix (out,real(ld,*)) ! !DESCRIPTION: ! Returns the rotation matrix in the basis of real spherical harmonics given ! the three Euler angles, $(\alpha,\beta,\gamma)$, and the parity, $p$, of the ! rotation. The matrix is determined using the formula of V. V. Nechaev, ! [{\it J. Struct. Chem.} {\bf 35}, 115 (1994)], suitably modified for our ! definition of the real spherical harmonics ($m_1>0$, $m_2>0$): ! \begin{align*} ! &\Delta^l_{00}=d^l_{00}, \\ ! &\Delta^l_{m_10}=\sqrt{2}\,(-1)^{m_1}d^l_{0m_1}\cos(m_1\alpha), \\ ! &\Delta^l_{0m_2}=\sqrt{2}\,(-1)^{m_2}d^l_{m_20}\cos(m_2\gamma), \\ ! &\Delta^l_{-m_10}=-\sqrt{2}\,d^l_{0m_1}\sin(m_1\alpha), \\ ! &\Delta^l_{0-m_2}=\sqrt{2}\,d^l_{m_20}\sin(m_2\gamma), \\ ! &\Delta^l_{m_1m_2}=(-1)^{m_1}(-1)^{m_2}\{\cos(m_1\alpha)\cos(m_2\gamma) ! [d_A+d_B]-\sin(m_1\alpha)\sin(m_2\gamma)[d_A-d_B]\}, \\ ! &\Delta^l_{m_1-m_2}=(-1)^{m_1}\{\sin(m_1\alpha)\cos(m_2\gamma) ! [d_A-d_B]+\cos(m_1\alpha)\sin(m_2\gamma)[d_A+d_B]\}, \\ ! &\Delta^l_{-m_1m_2}=-(-1)^{m_2}\{\sin(m_1\alpha)\cos(m_2\gamma) ! [d_A+d_B]+\cos(m_1\alpha)\sin(m_2\gamma)[d_A-d_B]\}, \\ ! &\Delta^l_{-m_1-m_2}=\cos(m_1\alpha)\cos(m_2\gamma) ! [d_A-d_B]-\sin(m_1\alpha)\sin(m_2\gamma)[d_A+d_B], ! \end{align*} ! where $d_A\equiv d^l_{-m_1-m_2}$, $d_B\equiv(-1)^{m_1}d^l_{m_1-m_2}$ and ! $d$ is the rotation matrix about the $y$-axis for complex spherical ! harmonics. See the routines {\tt genrlm}, {\tt roteuler} and {\tt ylmroty}. ! ! !REVISION HISTORY: ! Created December 2008 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: p real(8), intent(in) :: ang(3) integer, intent(in) :: lmax,ld real(8), intent(out) :: d(ld,*) ! local variables integer l,m1,m2,lm0,lm1,lm2 real(8), parameter :: sqtwo=1.4142135623730950488d0 real(8) s1,s2,t1,t2,t3,t4,t5,t6,t7,t8 ! automatic arrays integer lmi(-lmax:lmax) real(8) ca(lmax),sa(lmax),cg(lmax),sg(lmax),dy(ld,ld) ! generate the complex spherical harmonic rotation matrix about the y-axis call ylmroty(ang(2),lmax,ld,dy) do m1=1,lmax ca(m1)=cos(m1*ang(1)); sa(m1)=sin(m1*ang(1)) cg(m1)=cos(m1*ang(3)); sg(m1)=sin(m1*ang(3)) end do lm1=0 do l=0,lmax do m1=-l,l lm1=lm1+1 lmi(m1)=lm1 end do lm0=lmi(0) d(lm0,lm0)=dy(lm0,lm0) do m1=1,l if (mod(m1,2) == 0) then s1=1.d0 else s1=-1.d0 end if t1=sqtwo*dy(lm0,lmi(m1)) t2=sqtwo*dy(lmi(m1),lm0) d(lmi(m1),lm0)=s1*t1*ca(m1) d(lm0,lmi(m1))=s1*t2*cg(m1) d(lmi(-m1),lm0)=-t1*sa(m1) d(lm0,lmi(-m1))=t2*sg(m1) do m2=1,l if (mod(m2,2) == 0) then s2=1.d0 else s2=-1.d0 end if t1=ca(m1)*cg(m2) t2=sa(m1)*sg(m2) t3=sa(m1)*cg(m2) t4=ca(m1)*sg(m2) t5=dy(lmi(-m1),lmi(-m2)) t6=s1*dy(lmi(m1),lmi(-m2)) t7=t5+t6 t8=t5-t6 d(lmi(m1),lmi(m2))=s1*s2*(t1*t7-t2*t8) d(lmi(m1),lmi(-m2))=s1*(t3*t8+t4*t7) d(lmi(-m1),lmi(m2))=-s2*(t3*t7+t4*t8) d(lmi(-m1),lmi(-m2))=t1*t8-t2*t7 end do end do end do ! apply inversion if required if (p == -1) then do l=1,lmax,2 lm1=l**2+1 lm2=lm1+2*l d(lm1:lm2,lm1:lm2)=-d(lm1:lm2,lm1:lm2) end do end if end subroutine !EOC end subroutine elk-10.4.5/src/PaxHeaders/genpmatk.f900000644000000000000000000000013214760372376014366 xustar0030 mtime=1740764414.555360385 30 atime=1740764413.259353657 30 ctime=1740764414.555360385 elk-10.4.5/src/genpmatk.f900000644002504400250440000001304314760372376017111 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genpmatk ! !INTERFACE: subroutine genpmatk(ngp,igpig,vgpc,wfmt,wfgp,pmat) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer(nspnfv)) ! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax,nspnfv)) ! vgpc : G+p-vectors in Cartesian coordinates (in,real(3,ngkmax,nspnfv)) ! wfmt : muffin-tin wavefunction in spherical harmonics ! (in,complex(npcmtmax,natmtot,nspinor,nstsv)) ! wfgp : interstitial wavefunction in plane wave basis ! (in,complex(ngkmax,nspinor,nstsv)) ! pmat : momentum matrix elements (out,complex(nstsv,nstsv,3)) ! !DESCRIPTION: ! Calculates the momentum matrix elements ! $$ P_{ij}=\int d^3r\,\Psi_{i{\bf k}}^*({\bf r})\left(-i\nabla ! +\frac{1}{4c^2}\left[\vec{\sigma}\times\nabla V_s({\bf r})\right]\right) ! \Psi_{j{\bf k}}({\bf r}), $$ ! where $V_s$ is the Kohn-Sham effective potential. The second term in the ! brackets is only calculated if spin-orbit coupling is enabled. See Rathgen ! and Katsnelson, {\it Physica Scripta} {\bf T109}, 170 (2004). ! ! !REVISION HISTORY: ! Created November 2003 (Sharma) ! Fixed bug found by Juergen Spitaler, September 2006 (JKD) ! Added spin-orbit correction, July 2010 (JKD) ! Fixed bug found by Koichi Kitahara, January 2014 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) real(8), intent(in) :: vgpc(3,ngkmax,nspnfv) complex(8), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nstsv) complex(8), intent(in) :: wfgp(ngkmax,nspinor,nstsv) complex(8), intent(out) :: pmat(nstsv,nstsv,3) ! local variables integer ist,jst,ispn,jspn integer is,ia,ias integer nrc,nrci,npc integer igp,ifg,i real(8) cso complex(8) z1,z2,z11,z12,z21,z22,z31,z32 ! automatic arrays real(8) rfmt(npcmtmax) complex(8) gwfmt(npcmtmax,3,nspinor),gvmt(npcmtmax,3) complex(8) zfmt1(npcmtmax,nspinor),zfmt2(npcmtmax,3,nspinor) complex(8) gwfir(ngtc,3),z(ngkmax) ! external functions complex(8), external :: zdotc ! coefficient of spin-orbit coupling cso=1.d0/(4.d0*solsc**2) ! zero the momentum matrix elements array pmat(1:nstsv,1:nstsv,1:3)=0.d0 !---------------------------------! ! muffin-tin contribution ! !---------------------------------! do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) ! compute gradient of potential for spin-orbit correction if required if (spinorb) then call rfmtftoc(nrc,nrci,vsmt(:,ias),rfmt) call rtozfmt(nrc,nrci,rfmt,zfmt1) call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is),zfmt1,npcmtmax,gvmt) ! convert to spherical coordinates do i=1,3 call zbshtip(nrc,nrci,gvmt(:,i)) end do end if do jst=1,nstsv do ispn=1,nspinor ! compute the gradient of the wavefunction call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is), & wfmt(:,ias,ispn,jst),npcmtmax,gwfmt(:,:,ispn)) end do ! add spin-orbit correction if required if (spinorb) then do ispn=1,nspinor ! convert wavefunction to spherical coordinates call zbsht(nrc,nrci,wfmt(:,ias,ispn,jst),zfmt1(:,ispn)) end do ! compute i σ ⨯ (∇ V(r)) φ(r) do i=1,npc z1=zi*zfmt1(i,1) z2=zi*zfmt1(i,2) z11=gvmt(i,1)*z1; z12=gvmt(i,1)*z2 z21=gvmt(i,2)*z1; z22=gvmt(i,2)*z2 z31=gvmt(i,3)*z1; z32=gvmt(i,3)*z2 zfmt2(i,1,1)=zmi*z32-z21 zfmt2(i,1,2)=zi*z31+z22 zfmt2(i,2,1)=z11-z32 zfmt2(i,2,2)=-z12-z31 zfmt2(i,3,1)=zi*z12+z22 zfmt2(i,3,2)=zmi*z11+z21 end do ! convert to spherical harmonics and add to wavefunction gradient do ispn=1,nspinor do i=1,3 call zfsht(nrc,nrci,zfmt2(:,i,ispn),zfmt1) gwfmt(1:npc,i,ispn)=gwfmt(1:npc,i,ispn)+cso*zfmt1(1:npc,1) end do end do end if do i=1,3 do ispn=1,nspinor ! apply the radial integral weights call zfmtwr(nrc,nrci,wr2cmt(:,is),gwfmt(:,i,ispn)) ! compute the overlaps do ist=1,jst pmat(ist,jst,i)=pmat(ist,jst,i)+zdotc(npc,wfmt(:,ias,ispn,ist),1, & gwfmt(:,i,ispn),1) end do end do end do end do end do end do !-----------------------------------! ! interstitial contribution ! !-----------------------------------! do jst=1,nstsv do ispn=1,nspinor jspn=jspnfv(ispn) ! compute the gradient gwfir(1:ngtc,1:3)=0.d0 do igp=1,ngp(jspn) ifg=igfc(igpig(igp,jspn)) z1=wfgp(igp,ispn,jst) gwfir(ifg,1:3)=vgpc(1:3,igp,jspn)*zi*z1 end do do i=1,3 ! Fourier transform to real-space call zfftifc(3,ngdgc,1,gwfir(:,i)) ! multiply by coarse characteristic function gwfir(1:ngtc,i)=gwfir(1:ngtc,i)*cfrc(1:ngtc) ! Fourier transform back to G-space call zfftifc(3,ngdgc,-1,gwfir(:,i)) end do ! find the overlaps do i=1,3 do igp=1,ngp(jspn) ifg=igfc(igpig(igp,jspn)) z(igp)=gwfir(ifg,i) end do do ist=1,jst pmat(ist,jst,i)=pmat(ist,jst,i)+zdotc(ngp(jspn),wfgp(:,ispn,ist),1,z,1) end do end do end do end do ! multiply by -i and set lower triangular part do i=1,3 do jst=1,nstsv do ist=1,jst-1 z1=zmi*pmat(ist,jst,i) pmat(ist,jst,i)=z1 pmat(jst,ist,i)=conjg(z1) end do pmat(jst,jst,i)=aimag(pmat(jst,jst,i)) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/writeinfo.f900000644000000000000000000000013214760372376014566 xustar0030 mtime=1740764414.557360395 30 atime=1740764413.261353667 30 ctime=1740764414.557360395 elk-10.4.5/src/writeinfo.f900000644002504400250440000003365214760372376017321 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2009 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writeinfo ! !INTERFACE: subroutine writeinfo(fnum) ! !USES: use modmain use moddftu use modrdm use modgw use modxcifc use modmpi ! !INPUT/OUTPUT PARAMETERS: ! fnum : unit specifier for INFO.OUT file (in,integer) ! !DESCRIPTION: ! Outputs basic information about the run to the file {\tt INFO.OUT}. Does not ! close the file afterwards. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) ! Updated with DFT+U quantities July 2009 (FC) !EOP !BOC implicit none ! arguments integer fnum ! local variables integer is,ia,k,l,i real(8) t1 character(10) dat,tim character(64) str write(str,'("Elk code version ",I0,".",I0,".",I0)') version call writebox(fnum,trim(str)) call date_and_time(date=dat,time=tim) write(fnum,*) write(fnum,'("Date (YYYY-MM-DD) : ",A4,"-",A2,"-",A2)') dat(1:4),dat(5:6), & dat(7:8) write(fnum,'("Time (hh:mm:ss) : ",A2,":",A2,":",A2)') tim(1:2),tim(3:4), & tim(5:6) if (np_mpi > 1) then write(fnum,*) write(fnum,'("Using MPI, number of processes : ",I8)') np_mpi end if if (notelns > 0) then write(fnum,*) write(fnum,'("Notes :")') do i=1,notelns write(fnum,'(A)') trim(notes(i)) end do end if write(fnum,*) write(fnum,'("All units are atomic (Hartree, Bohr, etc.)")') select case(task) case(2,3) if (trdstate) then call writebox(fnum,"Geometry optimisation run resuming from STATE.OUT") else call writebox(fnum,"Geometry optimisation starting from atomic densities") end if case(5) call writebox(fnum,"Ground-state Hartree-Fock run") case(300) call writebox(fnum,"Reduced density matrix functional theory run") case default if (trdstate) then call writebox(fnum,"Ground-state run resuming from STATE.OUT") else call writebox(fnum,"Ground-state run starting from atomic densities") end if end select write(fnum,*) write(fnum,'("Lattice vectors :")') write(fnum,'(3G18.10)') avec(1,1),avec(2,1),avec(3,1) write(fnum,'(3G18.10)') avec(1,2),avec(2,2),avec(3,2) write(fnum,'(3G18.10)') avec(1,3),avec(2,3),avec(3,3) write(fnum,*) write(fnum,'("Reciprocal lattice vectors :")') write(fnum,'(3G18.10)') bvec(1,1),bvec(2,1),bvec(3,1) write(fnum,'(3G18.10)') bvec(1,2),bvec(2,2),bvec(3,2) write(fnum,'(3G18.10)') bvec(1,3),bvec(2,3),bvec(3,3) write(fnum,*) write(fnum,'("Unit cell volume : ",G18.10)') omega write(fnum,'("Brillouin zone volume : ",G18.10)') omegabz write(fnum,*) write(fnum,'("Muffin-tin inner radius fraction : ",G18.10)') fracinr write(fnum,*) if (ptnucl) then write(fnum,'("Nuclei treated as point charges")') else write(fnum,'("Nuclei treated as charged spheres")') end if do is=1,nspecies write(fnum,*) write(fnum,'("Species : ",I4," (",A,")")') is,trim(spsymb(is)) write(fnum,'(" parameters loaded from : ",A)') trim(spfname(is)) write(fnum,'(" name : ",A)') trim(spname(is)) write(fnum,'(" nuclear charge : ",G18.10)') spzn(is) write(fnum,'(" electronic charge : ",G18.10)') spze(is) write(fnum,'(" atomic mass : ",G18.10)') spmass(is) write(fnum,'(" muffin-tin radius : ",G18.10)') rmt(is) write(fnum,'(" number of radial points in muffin-tin : ",I6)') nrmt(is) write(fnum,'(" number on inner part of muffin-tin : ",I6)') nrmti(is) write(fnum,'(" approximate nuclear radius : ",G18.10)') rnucl(is) write(fnum,'(" number of mesh points to nuclear radius : ",I6)') nrnucl(is) write(fnum,'(" atomic positions (lattice), magnetic fields (Cartesian) :")') do ia=1,natoms(is) write(fnum,'(I4," : ",3F12.8," ",3F12.8)') ia,atposl(:,ia,is), & bfcmt(:,ia,is) end do end do write(fnum,*) write(fnum,'("Total number of atoms per unit cell : ",I4)') natmtot write(fnum,'("Total muffin-tin volume : ",G18.10)') omegamt write(fnum,'(" ratio of muffin-tin to unit cell volume : ",G18.10)') & omegamt/omega write(fnum,*) write(fnum,'("Spin treatment :")') if (spinpol) then write(fnum,'(" spin-polarised")') else write(fnum,'(" spin-unpolarised")') end if if (spinorb) then write(fnum,'(" spin-orbit coupling")') end if if (spincore) then write(fnum,'(" spin-polarised core states")') end if if (spinpol) then write(fnum,'(" global magnetic field (Cartesian) : ",3G18.10)') bfieldc if (ncmag) then write(fnum,'(" non-collinear magnetisation")') else write(fnum,'(" collinear magnetisation in z-direction")') end if end if if (tbdip) then write(fnum,'(" magnetic dipole field included")') if (tjr) then write(fnum,'(" spin and current contribution")') else write(fnum,'(" only spin contribution")') end if end if if (spinsprl) then write(fnum,'(" spin-spiral state assumed")') write(fnum,'(" q-vector (lattice) : ",3G18.10)') vqlss write(fnum,'(" q-vector (Cartesian) : ",3G18.10)') vqcss write(fnum,'(" q-vector length : ",G18.10)') sqrt(vqcss(1)**2 & +vqcss(2)**2+vqcss(3)**2) end if if (fsmtype /= 0) then write(fnum,'(" fixed spin moment (FSM) calculation, type : ",I4)') fsmtype if (fsmtype < 0) then write(fnum,'(" only moment direction is fixed")') end if end if if ((abs(fsmtype) == 1).or.(abs(fsmtype) == 3)) then write(fnum,'(" fixing total moment to (Cartesian) :")') write(fnum,'(" ",3G18.10)') momfix end if if ((abs(fsmtype) == 2).or.(abs(fsmtype) == 3)) then write(fnum,'(" fixing local muffin-tin moments to (Cartesian) :")') do is=1,nspecies write(fnum,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) write(fnum,'(" ",I4,3G18.10)') ia,mommtfix(:,ia,is) end do end do end if if (tssxc) then write(fnum,'(" scaled spin exchange-correlation enabled")') write(fnum,'(" scaling factor : ",G18.10)') sxcscf end if if (ftmtype /= 0) then write(fnum,*) write(fnum,'(" fixed tensor moment (FTM) calculation, type : ",I4)') ftmtype end if if (tefield) then write(fnum,*) write(fnum,'("Constant electric field applied across unit cell")') write(fnum,'(" field strength : ",3G18.10)') efieldc t1=norm2(efieldc(:)) write(fnum,'(" magnitude : ",G18.10)') t1 write(fnum,'(" volts/nanometer : ",G18.10)') t1*ef_si/1.d9 write(fnum,'(" maximum distance from center over which E-field is & &applied : ",G18.10)') dmaxefc write(fnum,'(" potential at maximum distance : ",G18.10)') vmaxefc end if if (tafield) then write(fnum,*) write(fnum,'("Constant A-field applied across unit cell")') write(fnum,'(" field strength : ",3G18.10)') afieldc end if write(fnum,*) write(fnum,'("Number of Bravais lattice symmetries : ",I4)') nsymlat write(fnum,'("Number of crystal symmetries : ",I4)') nsymcrys if (tsyminv) then write(fnum,'("Crystal has inversion symmetry")') else write(fnum,'("Crystal has no inversion symmetry")') end if if (tefvr) then write(fnum,'("Real symmetric eigensolver will be used")') else write(fnum,'("Complex Hermitian eigensolver will be used")') end if write(fnum,*) if (autokpt) then write(fnum,'("Radius of sphere used to determine k-point grid density : ",& &G18.10)') radkpt end if write(fnum,'("k-point grid : ",3I6)') ngridk write(fnum,'("k-point offset : ",3G18.10)') vkloff if (reducek == 0) then write(fnum,'("k-point set is not reduced")') else if (reducek == 1) then write(fnum,'("k-point set is reduced with full crystal symmetry group")') else if (reducek == 2) then write(fnum,'("k-point set is reduced with symmorphic symmetries only")') else write(*,*) write(*,'("Error(writeinfo): undefined k-point reduction type : ",I8)') & reducek write(*,*) stop end if write(fnum,'("Total number of k-points : ",I8)') nkpt write(fnum,*) write(fnum,'("Muffin-tin radius times maximum |G+k| : ",G18.10)') rgkmax select case(isgkmax) case(:-4) write(fnum,'(" using largest radius")') case(-3) write(fnum,'(" using smallest radius")') case(-2) write(fnum,'(" using gkmax = rgkmax / 2")') case(-1) write(fnum,'(" using average radius")') case(1:) if (isgkmax <= nspecies) then write(fnum,'(" using radius of species ",I4," (",A,")")') isgkmax, & trim(spsymb(isgkmax)) else write(*,*) write(*,'("Error(writeinfo): isgkmax > nspecies : ",2I8)') isgkmax,nspecies write(*,*) stop end if end select write(fnum,'("Maximum |G+k| for APW functions : ",G18.10)') gkmax write(fnum,'("Maximum (1/2)|G+k|² : ",G18.10)') 0.5d0*gkmax**2 write(fnum,'("Maximum |G| for potential and density : ",G18.10)') gmaxvr write(fnum,'("Constant for pseudocharge density : ",I4)') npsd write(fnum,'("Radial integration step length : ",I4)') lradstp write(fnum,*) write(fnum,'("G-vector grid sizes : ",3I6)') ngridg(:) write(fnum,'("Number of G-vectors : ",I8)') ngvec write(fnum,*) write(fnum,'("Maximum angular momentum used for")') write(fnum,'(" APW functions : ",I4)') lmaxapw write(fnum,'(" outer part of muffin-tin : ",I4)') lmaxo write(fnum,'(" inner part of muffin-tin : ",I4)') lmaxi write(fnum,*) write(fnum,'("Total nuclear charge : ",G18.10)') chgzn write(fnum,'("Total core charge : ",G18.10)') chgcrtot write(fnum,'("Total valence charge : ",G18.10)') chgval write(fnum,'("Total excess charge : ",G18.10)') chgexs write(fnum,'("Total electronic charge : ",G18.10)') chgtot write(fnum,*) write(fnum,'("Effective Wigner radius, rₛ : ",G18.10)') rwigner write(fnum,*) write(fnum,'("Number of empty states : ",I4)') nempty write(fnum,'("Total number of valence states : ",I4)') nstsv write(fnum,'("Total number of core states : ",I4)') nstcr write(fnum,*) if (lorbcnd) then write(fnum,'("Conduction state local-orbitals added automatically")') end if write(fnum,'("Total number of local-orbitals : ",I4)') nlotot if (tefvit) then write(fnum,*) write(fnum,'("Using iterative diagonalisation for the first-variational & &eigenvalue equation")') end if write(fnum,*) if (task == 5) then write(fnum,'("Hartree-Fock calculation using Kohn-Sham states")') if (hybrid) then write(fnum,'(" hybrid functional, coefficient : ",G18.10)') hybridc end if end if if (xctype(1) == 100) then write(fnum,'("Using Libxc version ",I0,".",I0,".",I0)') libxcv(:) end if if (xctype(1) < 0) then write(fnum,'("Optimised effective potential (OEP) and exact exchange (EXX)")') write(fnum,'(" Phys. Rev. B 53, 7024 (1996)")') write(fnum,'("Correlation functional : ",3I6)') abs(xctype(1)),xctype(2:3) write(fnum,'(" ",A)') trim(xcdescr) else write(fnum,'("Exchange-correlation functional : ",3I6)') xctype(:) write(fnum,'(" ",A)') trim(xcdescr) write(fnum,'(" gradient requirement : ",I4)') xcgrad end if if (xcgrad == 0) then write(fnum,'(" local density approximation (LDA)")') else if ((xcgrad == 1).or.(xcgrad == 2)) then write(fnum,'(" generalised gradient approximation (GGA)")') else if (any(xcgrad == [3,4,5])) then write(fnum,'(" meta-GGA")') if (xcgrad /= 3) then write(fnum,'(" partially deorbitalised functional")') write(fnum,'(" using Kohn-Sham orbital kinetic energy density τ(r)")') write(fnum,'(" kinetic energy functional used for δτ(r'')/δρ(r) : ",3I6)') & ktype(:) write(fnum,'(" ",A)') trim(kdescr) write(fnum,'(" gradient requirement : ",I4)') kgrad else write(fnum,'(" fully deorbitalised functional")') end if end if if (ksgwrho) then write(fnum,*) write(fnum,'("Kohn-Sham density determined via the GW Green''s function")') end if if (dftu /= 0) then write(fnum,*) write(fnum,'("DFT+U calculation")') if (dftu == 1) then write(fnum,'(" fully localised limit (FLL)")') write(fnum,'(" see Phys. Rev. B 52, R5467 (1995)")') else if (dftu == 2) then write(fnum,'(" around mean field (AMF)")') write(fnum,'(" see Phys. Rev. B 49, 14211 (1994)")') else write(*,*) write(*,'("Error(writeinfo): dftu not defined : ",I8)') dftu write(*,*) stop end if do i=1,ndftu is=isldu(1,i) l=isldu(2,i) if (inpdftu == 1) then write(fnum,'(" species : ",I4," (",A,")",", l = ",I2,", U = ",F12.8, & &", J = ",F12.8)') is,trim(spsymb(is)),l,ujdu(1,i),ujdu(2,i) else if (inpdftu == 2) then write(fnum,'(" species : ",I4," (",A,")",", l = ",I2)') is, & trim(spsymb(is)),l write(fnum,'(" Slater integrals are provided as input")') do k=0,2*l,2 write(fnum,'(" F^(",I1,") = ",F12.8)') k,fdu(k,i) end do else if (inpdftu == 3) then write(fnum,'(" species : ",I4," (",A,")",", l = ",I2)') is, & trim(spsymb(is)),l write(fnum,'(" Racah parameters are provided as input")') do k=0,l write(fnum,'(" E^(",I1,") = ",F12.8)') k,edu(k,i) end do else if (inpdftu == 4) then write(fnum,'(" species : ",I4," (",A,")",", l = ",I2)') is, & trim(spsymb(is)),l write(fnum,'(" Slater integrals are calculated by means of Yukawa & &potential")') write(fnum,'(" Yukawa potential screening length (a.u.⁻¹) : ",F12.8)') & lamdu(i) else if(inpdftu == 5) then write(fnum,'(" species : ",I4," (",A,")",", l = ",I2)') is, & trim(spsymb(is)),l write(fnum,'(" Slater integrals are calculated by means of Yukawa & &potential")') write(fnum,'(" Yukawa potential screening length corresponds to U = ",& &F12.8)') udufix(i) end if end do end if if (task == 300) then write(fnum,*) write(fnum,'("RDMFT calculation")') write(fnum,'(" see Phys. Rev. B 78, 201103 (2008)")') write(fnum,'(" RDMFT exchange-correlation type : ",I4)') rdmxctype if (rdmxctype == 1) then write(fnum,'(" Hartree-Fock functional")') else if (rdmxctype == 2) then write(fnum,'(" Power functional, exponent : ",G18.10)') rdmalpha end if end if write(fnum,*) write(fnum,'("Smearing type : ",I4)') stype write(fnum,'(" ",A)') trim(sdescr) if (autoswidth) then write(fnum,'("Automatic determination of smearing width")') else write(fnum,'("Smearing width : ",G18.10)') swidth write(fnum,'("Effective electronic temperature (K) : ",G18.10)') tempk end if write(fnum,*) write(fnum,'("Mixing type : ",I4)') mixtype write(fnum,'(" ",A)') trim(mixdescr) flush(fnum) end subroutine !EOC elk-10.4.5/src/PaxHeaders/mossbauer.f900000644000000000000000000000013214760372376014560 xustar0030 mtime=1740764414.558360401 30 atime=1740764413.263353677 30 ctime=1740764414.558360401 elk-10.4.5/src/mossbauer.f900000644002504400250440000001100514760372376017277 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: mossbauer ! !INTERFACE: subroutine mossbauer ! !USES: use modmain use modmpi use modtest ! !DESCRIPTION: ! Computes the contact charge density and magnetic hyperfine field for each ! atom and outputs the data to the file {\tt MOSSBAUER.OUT}. ! See S. Bl\"{u}gel, H. Akai, R. Zeller, and P. H. Dederichs, ! {\it Phys. Rev. B} {\bf 35}, 3271 (1987). ! ! !REVISION HISTORY: ! Created May 2004 (JKD) ! Contact hyperfine field evaluated at the nuclear radius rather than averaged ! over the Thomson sphere, June 2019 (JKD) ! Added spin and orbital dipole terms, July 2019 (JKD) !EOP !BOC implicit none ! local variables integer idm,is,ia,ias integer nr,nri,nrn real(8) mc(3),bc(3),bd(3) real(8) rho0,rhon,rhoa real(8) cb,t1 ! allocatable arrays real(8), allocatable :: fr(:) ! spin dipole field prefactor cb=gfacte/(4.d0*solsc) ! initialise universal variables call init0 call init1 ! read density and potentials from file call readstate ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! read the eigenvalues and occupation numbers from file call readevalsv call readoccsv ! calculate the density call rhomag ! calculate the dipole magnetic field if required if (tbdip) call bdipole ! allocate local arrays allocate(fr(nrmtmax)) if (mp_mpi) then open(50,file='MOSSBAUER.OUT',form='FORMATTED') end if ! loop over species do is=1,nspecies nr=nrmt(is) nri=nrmti(is) nrn=nrnucl(is) ! loop over atoms do ia=1,natoms(is) ias=idxas(ia,is) if (mp_mpi) then write(50,*) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),& ia write(50,*) write(50,'(" approximate nuclear radius : ",G18.10)') rnucl(is) write(50,'(" number of mesh points to nuclear radius : ",I6)') nrn end if !--------------------------------! ! contact charge density ! !--------------------------------! ! extract the l = m = 0 component of the muffin-tin density call rfmtlm(1,nr,nri,rhomt(:,ias),fr) rho0=fr(1)*y00 rhon=fr(nrn)*y00 t1=dot_product(wr2mt(1:nrn,is),fr(1:nrn)) rhoa=fourpi*y00*t1/volnucl(is) if (mp_mpi) then write(50,*) write(50,'(" density at nuclear center : ",G18.10)') rho0 write(50,'(" density at nuclear surface : ",G18.10)') rhon write(50,'(" average contact charge density : ",G18.10)') rhoa end if !----------------------------------! ! magnetic hyperfine field ! !----------------------------------! if (spinpol) then ! contact term do idm=1,ndmag ! extract the l = m = 0 component of the muffin-tin magnetisation call rfmtlm(1,nr,nri,magmt(:,ias,idm),fr) t1=dot_product(wr2mt(1:nrn,is),fr(1:nrn)) mc(idm)=fourpi*y00*t1/volnucl(is) end do t1=8.d0*pi*cb/(3.d0*solsc) bc(1:ndmag)=t1*mc(1:ndmag) if (mp_mpi) then write(50,*) write(50,'(" contact magnetic moment (mu_B) : ",3G18.10)') mc(1:ndmag) write(50,'(" contact field : ",3G18.10)') bc(1:ndmag) write(50,'(" tesla : ",3G18.10)') b_si*bc(1:ndmag) end if ! spin and orbital dipole term if (tbdip) then ! extract the l = m = 0 component of the dipole field do idm=1,3 call rfmtlm(1,nr,nri,bdmt(:,ias,idm),fr) t1=dot_product(wr2mt(1:nrn,is),fr(1:nrn)) bd(idm)=fourpi*y00*t1/(volnucl(is)*solsc) end do if (mp_mpi) then write(50,*) if (tjr) then write(50,'(" spin and orbital dipole field : ",3G18.10)') bd else write(50,'(" spin dipole field : ",3G18.10)') bd end if write(50,'(" tesla : ",3G18.10)') b_si*bd end if ! write to test file if required call writetest(110,'hyperfine field',nv=3,tol=1.d-4,rva=bd) end if end if end do end do if (mp_mpi) then if (spinpol.and.tbdip) then write(50,*) write(50,'("Note that the contact term is implicitly included in the & &spin dipole field")') write(50,'(" but may not match exactly with the directly & &calculated value.")') end if close(50) write(*,*) write(*,'("Info(mossbauer):")') write(*,'(" Mossbauer parameters written to MOSSBAUER.OUT")') end if deallocate(fr) end subroutine !EOC elk-10.4.5/src/PaxHeaders/initoep.f900000644000000000000000000000013214760372376014227 xustar0030 mtime=1740764414.559360406 30 atime=1740764413.265353688 30 ctime=1740764414.559360406 elk-10.4.5/src/initoep.f900000644002504400250440000000204514760372376016752 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine initoep use modmain implicit none ! local variables integer is,ist,nc ! find maximum core states over all species ncrmax=0 do is=1,nspecies nc=0 do ist=1,nstsp(is) if (spcore(ist,is)) nc=nc+2*ksp(ist,is) end do ncrmax=max(ncrmax,nc) end do ! allocate the exchange potential and magnetic field if (allocated(vxmt)) deallocate(vxmt) allocate(vxmt(npcmtmax,natmtot)) if (allocated(vxir)) deallocate(vxir) allocate(vxir(ngtot)) if (spinpol) then if (allocated(bxmt)) deallocate(bxmt) allocate(bxmt(npcmtmax,natmtot,ndmag)) if (allocated(bxir)) deallocate(bxir) allocate(bxir(ngtot,ndmag)) end if ! allocate the OEP residual functions allocate(dvxmt(npcmtmax,natmtot),dvxir(ngtot)) if (spinpol) then allocate(dbxmt(npcmtmax,natmtot,ndmag),dbxir(ngtot,ndmag)) end if ! set initial step size for iterative method tauoep=tau0oep end subroutine elk-10.4.5/src/PaxHeaders/i3minv.f900000644000000000000000000000013214760372376013765 xustar0030 mtime=1740764414.560360411 30 atime=1740764413.267353698 30 ctime=1740764414.560360411 elk-10.4.5/src/i3minv.f900000644002504400250440000000242114760372376016506 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2003-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: i3minv ! !INTERFACE: subroutine i3minv(a,b) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,integer(3,3)) ! b : output matrix (in,integer(3,3)) ! !DESCRIPTION: ! Computes the inverse of a integer $3\times 3$ matrix: $B=A^{-1}$. ! ! !REVISION HISTORY: ! Created November 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: a(3,3) integer, intent(out) :: b(3,3) ! local variables integer m m=a(1,1)*(a(2,2)*a(3,3)-a(3,2)*a(2,3)) & +a(2,1)*(a(3,2)*a(1,3)-a(1,2)*a(3,3)) & +a(3,1)*(a(1,2)*a(2,3)-a(2,2)*a(1,3)) if ((m /= 1).and.(m /= -1)) then write(*,*) write(*,'("Error(i3minv): cannot invert matrix")') write(*,'(" Determinant : ",I8)') m write(*,*) stop end if b(1,1)=m*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) b(2,1)=m*(a(2,3)*a(3,1)-a(2,1)*a(3,3)) b(3,1)=m*(a(2,1)*a(3,2)-a(2,2)*a(3,1)) b(1,2)=m*(a(1,3)*a(3,2)-a(1,2)*a(3,3)) b(2,2)=m*(a(1,1)*a(3,3)-a(1,3)*a(3,1)) b(3,2)=m*(a(1,2)*a(3,1)-a(1,1)*a(3,2)) b(1,3)=m*(a(1,2)*a(2,3)-a(1,3)*a(2,2)) b(2,3)=m*(a(1,3)*a(2,1)-a(1,1)*a(2,3)) b(3,3)=m*(a(1,1)*a(2,2)-a(1,2)*a(2,1)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3mv.f900000644000000000000000000000013214760372376013447 xustar0030 mtime=1740764414.561360416 30 atime=1740764413.268353703 30 ctime=1740764414.561360416 elk-10.4.5/src/r3mv.f900000644002504400250440000000140614760372376016172 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mv ! !INTERFACE: pure subroutine r3mv(a,x,y) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,real(3,3)) ! x : input vector (in,real(3)) ! y : output vector (out,real(3)) ! !DESCRIPTION: ! Multiplies a real $3\times 3$ matrix with a vector. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),x(3) real(8), intent(out) :: y(3) y(1)=a(1,1)*x(1)+a(1,2)*x(2)+a(1,3)*x(3) y(2)=a(2,1)*x(1)+a(2,2)*x(2)+a(2,3)*x(3) y(3)=a(3,1)*x(1)+a(3,2)*x(2)+a(3,3)*x(3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genidxlo.f900000644000000000000000000000013214760372376014371 xustar0030 mtime=1740764414.563360426 30 atime=1740764413.270353714 30 ctime=1740764414.563360426 elk-10.4.5/src/genidxlo.f900000644002504400250440000000164114760372376017115 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genidxlo ! !INTERFACE: subroutine genidxlo ! !USES: use modmain ! !DESCRIPTION: ! Generates an index array which maps the local-orbitals in each atom to their ! locations in the overlap or Hamiltonian matrices. Also finds the total ! number of local-orbitals. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ias,i,ilo,l,m,lm ! allocate global local-orbital index if (allocated(idxlo)) deallocate(idxlo) allocate(idxlo(lolmmax,nlomax,natmtot)) i=0 do ias=1,natmtot is=idxis(ias) do ilo=1,nlorb(is) l=lorbl(ilo,is) do m=-l,l i=i+1 lm=l*(l+1)+m+1 idxlo(lm,ilo,ias)=i end do end do end do nlotot=i end subroutine !EOC elk-10.4.5/src/PaxHeaders/nuclei.f900000644000000000000000000000013214760372376014037 xustar0030 mtime=1740764414.564360432 30 atime=1740764413.272353724 30 ctime=1740764414.564360432 elk-10.4.5/src/nuclei.f900000644002504400250440000000141314760372376016560 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine nuclei use modmain implicit none ! local variables integer is,ir ! external functions real(8), external :: radnucl do is=1,nspecies ! approximate nuclear radius rnucl(is)=radnucl(spzn(is)) ! number of radial mesh points to nuclear radius nrnucl(is)=1 do ir=1,nrmt(is) if (rsp(ir,is) > rnucl(is)) then nrnucl(is)=ir exit end if end do ! nuclear volume determined from integrating to nuclear radius; this is to ! ensure integrals over the nuclear volume are correctly normalised volnucl(is)=fourpi*sum(wr2mt(1:nrnucl(is),is)) end do end subroutine elk-10.4.5/src/PaxHeaders/writeefg.f900000644000000000000000000000013214760372376014374 xustar0030 mtime=1740764414.565360437 30 atime=1740764413.273353729 30 ctime=1740764414.565360437 elk-10.4.5/src/writeefg.f900000644002504400250440000000623514760372376017124 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writeefg ! !INTERFACE: subroutine writeefg ! !USES: use modmain use modtest ! !DESCRIPTION: ! Computes the electric field gradient (EFG) tensor for each atom, $\alpha$, ! and writes it to the file {\tt EFG.OUT} along with its eigenvalues. The EFG ! is defined by ! $$ V^{\alpha}_{ij}\equiv\left.\frac{\partial^2 V'_{\rm C}({\bf r})} ! {\partial{\bf r}_i\partial{\bf r}_j}\right|_{{\bf r}={\bf r}_{\alpha}}, $$ ! where $V'_{\rm C}$ is the Coulomb potential with the $l=m=0$ component ! removed in each muffin-tin. The derivatives are computed explicitly using ! the routine {\tt gradrfmt}. ! ! !REVISION HISTORY: ! Created May 2004 (JKD) ! Fixed serious problem, November 2006 (JKD) !EOP !BOC implicit none ! local variables integer, parameter :: lwork=10 integer is,ia,ias integer nr,nri,ir integer np,i,j,info real(8) efg(3,3),a(3,3) real(8) w(3),work(lwork) ! allocatable arrays real(8), allocatable :: rfmt(:),grfmt1(:,:),grfmt2(:,:) if (lmaxi < 2) then write(*,*) write(*,'("Error(writeefg): lmaxi too small for calculating the EFG : ",& &I4)') lmaxi write(*,'(" Run the ground-state calculation again with lmaxi >= 2")') write(*,*) stop end if ! initialise universal variables call init0 ! read density and potentials from file call readstate ! allocate local arrays allocate(rfmt(npmtmax),grfmt1(npmtmax,3),grfmt2(npmtmax,3)) open(50,file='EFG.OUT',form='FORMATTED') write(50,*) write(50,'("(electric field gradient tensor is in Cartesian coordinates)")') do is=1,nspecies nr=nrmt(is) nri=nrmti(is) np=npmt(is) do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia ! remove the l = m = 0 part of the potential rfmt(1:np)=vclmt(1:np,ias) i=1 do ir=1,nri rfmt(i)=0.d0 i=i+lmmaxi end do do ir=nri+1,nr rfmt(i)=0.d0 i=i+lmmaxo end do ! compute the gradient of the Coulomb potential call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt,npmtmax,grfmt1) do i=1,3 ! compute the gradient of the gradient call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),grfmt1(:,i),npmtmax, & grfmt2) do j=1,3 efg(i,j)=grfmt2(1,j)*y00 end do end do ! symmetrise the EFG do i=1,3 do j=i+1,3 efg(i,j)=0.5d0*(efg(i,j)+efg(j,i)) efg(j,i)=efg(i,j) end do end do write(50,*) write(50,'(" EFG tensor :")') do i=1,3 write(50,'(3G18.10)') (efg(i,j),j=1,3) end do write(50,'(" trace : ",G18.10)') efg(1,1)+efg(2,2)+efg(3,3) ! diagonalise the EFG a(:,:)=efg(:,:) call dsyev('N','U',3,a,3,w,work,lwork,info) write(50,'(" eigenvalues :")') write(50,'(3G18.10)') w end do end do close(50) write(*,*) write(*,'("Info(writeefg): electric field gradient written to EFG.OUT")') deallocate(rfmt,grfmt1,grfmt2) ! write EFG of last atom to test file call writetest(115,'electric field gradient',nv=9,tol=1.d-3,rva=efg) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writeevsp.f900000644000000000000000000000013114760372376014607 xustar0030 mtime=1740764414.566360442 29 atime=1740764413.27535374 30 ctime=1740764414.566360442 elk-10.4.5/src/writeevsp.f900000644002504400250440000000177114760372376017340 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeevsp use modmain implicit none ! local variables integer is,ist ! solve the atomic Dirac-Kohn-Sham ground-state for all species call init0 ! write out the atomic eigenvalues for each species open(50,file='EVALSP.OUT',form='FORMATTED') write(50,*) write(50,'("Kohn-Sham-Dirac eigenvalues for all atomic species")') write(50,*) write(50,'("Exchange-correlation functional : ",3I6)') xctsp(:) do is=1,nspecies write(50,*) write(50,'("Species : ",I4," (",A,")",I4)') is,trim(spsymb(is)) do ist=1,nstsp(is) write(50,'(" n = ",I2,", l = ",I2,", k = ",I2," : ",G18.10)') nsp(ist,is), & lsp(ist,is),ksp(ist,is),evalsp(ist,is) end do end do close(50) write(*,*) write(*,'("Info(writeevsp)")') write(*,'(" Kohn-Sham-Dirac eigenvalues written to EVALSP.OUT for all atomic & &species")') end subroutine elk-10.4.5/src/PaxHeaders/gencore.f900000644000000000000000000000013114760372376014201 xustar0030 mtime=1740764414.567360447 29 atime=1740764413.27735375 30 ctime=1740764414.567360447 elk-10.4.5/src/gencore.f900000644002504400250440000001070614760372376016730 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gencore ! !INTERFACE: subroutine gencore ! !USES: use modmain use modomp ! !DESCRIPTION: ! Computes the core radial wavefunctions, eigenvalues and densities. The ! radial Dirac equation is solved in the spherical part of the Kohn-Sham ! potential to which the atomic potential has been appended for ! $r>R_{\rm MT}$. In the case of spin-polarised calculations, and when ! {\tt spincore} is set to {\tt .true.}, the Dirac equation is solved in the ! spin-up and -down potentials created from the Kohn-Sham scalar potential and ! magnetic field magnitude, with the occupancy divided equally between up and ! down. The up and down densities determined in this way are added to both the ! scalar density and the magnetisation in the routine {\tt rhocore}. Note ! that this procedure is a simple, but inexact, approach to solving the radial ! Dirac equation in a magnetic field. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Added polarised cores, November 2009 (JKD) ! Fixed race condition, February 2025 (JKD) !EOP !BOC implicit none ! local variables integer ist,ispn,idm integer is,ia,ja,ias,jas integer nr,nri,nrs,nthd real(8) v(3),t1 ! automatic arrays real(8) vr(nrspmax),br(nrmtmax),fr(nrmtmax),eval(nstspmax) ! external functions real(8), external :: rfmtint ! loop over species and atoms call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(vr,br,fr,eval) & !$OMP PRIVATE(is,ia,nr,nri,nrs,idm) & !$OMP PRIVATE(v,t1,ispn,ist,ja,jas) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) ia=idxia(ias) ! perform calculation for only the first equivalent atom if (.not.tfeqat(ia,is)) cycle nr=nrmt(is) nri=nrmti(is) nrs=nrsp(is) ! Kohn-Sham magnetic field for spin-polarised core if (spincore) then ! compute the averaged direction of the exchange-correlation magnetic field do idm=1,ndmag v(idm)=rfmtint(nr,nri,wr2mt(:,is),bxcmt(:,ias,idm)) end do ! normalise if (ncmag) then t1=sqrt(v(1)**2+v(2)**2+v(3)**2) else t1=abs(v(1)) end if if (t1 > 1.d-10) v(1:ndmag)=v(1:ndmag)/t1 ! determine the component of the field along the averaged direction br(1:nr)=0.d0 do idm=1,ndmag ! extract the spherical (l = m = 0) component of B_xc call rfmtlm(1,nr,nri,bxcmt(:,ias,idm),fr) t1=v(idm)*y00 br(1:nr)=br(1:nr)+t1*fr(1:nr) end do end if ! loop over spin channels do ispn=1,nspncr ! use the spherical part of the crystal Kohn-Sham potential call rfmtlm(1,nr,nri,vsmt(:,ias),vr) vr(1:nr)=vr(1:nr)*y00 ! spin-up and -down potentials for polarised core if (spincore) then if (ispn == 1) then vr(1:nr)=vr(1:nr)-br(1:nr) else vr(1:nr)=vr(1:nr)+br(1:nr) end if end if ! append the Kohn-Sham potential from the atomic calculation for r > R_MT t1=vr(nr)-vrsp(nr,is) vr(nr+1:nrs)=vrsp(nr+1:nrs,is)+t1 rhocr(1:nr,ias,ispn)=0.d0 do ist=1,nstsp(is) if (spcore(ist,is)) then ! solve the Dirac equation eval(ist)=evalcr(ist,ias) call rdirac(solsc,nsp(ist,is),lsp(ist,is),ksp(ist,is),nrs,rsp(:,is),vr,& eval(ist),rwfcr(:,1,ist,ias),rwfcr(:,2,ist,ias)) if (spincore) then ! use the spin-averaged eigenvalue for the polarised core if (ispn == 1) then evalcr(ist,ias)=eval(ist) else evalcr(ist,ias)=0.5d0*(evalcr(ist,ias)+eval(ist)) end if t1=0.5d0*occcr(ist,ias) else evalcr(ist,ias)=eval(ist) t1=occcr(ist,ias) end if ! add to the core density rhocr(1:nr,ias,ispn)=rhocr(1:nr,ias,ispn) & +t1*(rwfcr(1:nr,1,ist,ias)**2+rwfcr(1:nr,2,ist,ias)**2) end if end do rhocr(1:nr,ias,ispn)=rhocr(1:nr,ias,ispn)*rlmt(1:nr,-2,is)*y00 ! end loop over spin channels end do ! copy to equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then jas=idxas(ja,is) do ist=1,nstsp(is) if (spcore(ist,is)) then evalcr(ist,jas)=evalcr(ist,ias) rwfcr(1:nrs,1:2,ist,jas)=rwfcr(1:nrs,1:2,ist,ias) end if end do rhocr(1:nr,jas,1:nspncr)=rhocr(1:nr,ias,1:nspncr) end if end do ! end loop over species and atoms end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3mtv.f900000644000000000000000000000013214760372376013633 xustar0030 mtime=1740764414.568360452 30 atime=1740764413.278353755 30 ctime=1740764414.568360452 elk-10.4.5/src/r3mtv.f900000644002504400250440000000143114760372376016354 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mtv ! !INTERFACE: pure subroutine r3mtv(a,x,y) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,real(3,3)) ! x : input vector (in,real(3)) ! y : output vector (out,real(3)) ! !DESCRIPTION: ! Multiplies the transpose of a real $3\times 3$ matrix with a vector. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),x(3) real(8), intent(out) :: y(3) y(1)=a(1,1)*x(1)+a(2,1)*x(2)+a(3,1)*x(3) y(2)=a(1,2)*x(1)+a(2,2)*x(2)+a(3,2)*x(3) y(3)=a(1,3)*x(1)+a(2,3)*x(2)+a(3,3)*x(3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3minv.f900000644000000000000000000000013214760372376013776 xustar0030 mtime=1740764414.569360458 30 atime=1740764413.280353766 30 ctime=1740764414.569360458 elk-10.4.5/src/r3minv.f900000644002504400250440000000235314760372376016523 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3minv ! !INTERFACE: subroutine r3minv(a,b) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,real(3,3)) ! b : output matrix (out,real(3,3)) ! !DESCRIPTION: ! Computes the inverse of a real $3\times 3$ matrix. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3) real(8), intent(out) :: b(3,3) ! local variables real(8) t1 t1=a(1,2)*a(2,3)*a(3,1)-a(1,3)*a(2,2)*a(3,1)+a(1,3)*a(2,1)*a(3,2) & -a(1,1)*a(2,3)*a(3,2)+a(1,1)*a(2,2)*a(3,3)-a(1,2)*a(2,1)*a(3,3) if (abs(t1) < 1.d-40) then write(*,*) write(*,'("Error(r3minv): singular matrix")') write(*,*) stop end if t1=1.d0/t1 b(1,1)=t1*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) b(2,1)=t1*(a(2,3)*a(3,1)-a(2,1)*a(3,3)) b(3,1)=t1*(a(2,1)*a(3,2)-a(2,2)*a(3,1)) b(1,2)=t1*(a(1,3)*a(3,2)-a(1,2)*a(3,3)) b(2,2)=t1*(a(1,1)*a(3,3)-a(1,3)*a(3,1)) b(3,2)=t1*(a(1,2)*a(3,1)-a(1,1)*a(3,2)) b(1,3)=t1*(a(1,2)*a(2,3)-a(1,3)*a(2,2)) b(2,3)=t1*(a(1,3)*a(2,1)-a(1,1)*a(2,3)) b(3,3)=t1*(a(1,1)*a(2,2)-a(1,2)*a(2,1)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3frac.f900000644000000000000000000000013214760372376013740 xustar0030 mtime=1740764414.570360463 30 atime=1740764413.282353776 30 ctime=1740764414.570360463 elk-10.4.5/src/r3frac.f900000644002504400250440000000221614760372376016463 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3frac ! !INTERFACE: pure subroutine r3frac(eps,v) ! !INPUT/OUTPUT PARAMETERS: ! eps : zero component tolerance (in,real) ! v : input vector (inout,real(3)) ! !DESCRIPTION: ! Finds the fractional part of each component of a real 3-vector using the ! function ${\rm frac}\,(x)=x-\lfloor x\rfloor$. A component is taken to be ! zero if it lies within the intervals $[0,\epsilon)$ or $(1-\epsilon,1]$. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) ! Removed iv, September 2011 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: eps real(8), intent(inout) :: v(3) ! local variables real(8) t1 t1=1.d0-eps v(1)=v(1)-int(v(1)) if (v(1) < 0.d0) v(1)=v(1)+1.d0 if ((v(1) < eps).or.(v(1) > t1)) v(1)=0.d0 v(2)=v(2)-int(v(2)) if (v(2) < 0.d0) v(2)=v(2)+1.d0 if ((v(2) < eps).or.(v(2) > t1)) v(2)=0.d0 v(3)=v(3)-int(v(3)) if (v(3) < 0.d0) v(3)=v(3)+1.d0 if ((v(3) < eps).or.(v(3) > t1)) v(3)=0.d0 end subroutine !EOC elk-10.4.5/src/PaxHeaders/genapwlofr.f900000644000000000000000000000013214760372376014724 xustar0030 mtime=1740764414.572360473 30 atime=1740764413.284353786 30 ctime=1740764414.572360473 elk-10.4.5/src/genapwlofr.f900000644002504400250440000000134414760372376017450 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genapwlofr use modomp implicit none ! local variables integer nthd call holdthd(2,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP SECTIONS !$OMP SECTION ! generate the APW radial functions call genapwfr !$OMP SECTION ! generate the local-orbital radial functions call genlofr !$OMP END SECTIONS !$OMP SECTIONS !$OMP SECTION ! compute the overlap radial integrals call olprad !$OMP SECTION ! compute the Hamiltonian radial integrals call hmlrad !$OMP END SECTIONS !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/gridsize.f900000644000000000000000000000013214760372376014400 xustar0030 mtime=1740764414.573360478 30 atime=1740764413.285353792 30 ctime=1740764414.573360478 elk-10.4.5/src/gridsize.f900000644002504400250440000000323214760372376017122 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gridsize ! !INTERFACE: subroutine gridsize(avec,gmaxvr,npfft,ngridg,ngtot,intgv) ! !INPUT/OUTPUT PARAMETERS: ! avec : lattice vectors (in,real(3,3)) ! gmaxvr : G-vector cut-off (in,real) ! npfft : number of prime factors to use for the FFT (in,integer) ! ngridg : G-vector grid sizes (out,integer(3)) ! ngtot : total number of G-vectors (out,integer) ! intgv : integer grid intervals for each direction (out,integer(2,3)) ! !DESCRIPTION: ! Finds the ${\bf G}$-vector grid which completely contains the vectors with ! $G ngvec_) cycle ! multiply the transpose of the inverse symmetry matrix with the G-vector if (lspl == 1) then jg=ig else i1=ivg(1,ig); i2=ivg(2,ig); i3=ivg(3,ig) j1=sym(1,1)*i1+sym(2,1)*i2+sym(3,1)*i3 j2=sym(1,2)*i1+sym(2,2)*i2+sym(3,2)*i3 j3=sym(1,3)*i1+sym(2,3)*i2+sym(3,3)*i3 jg=ivgig(j1,j2,j3) end if jfg=igfft_(jg) ! translation and spatial rotation if (tv0) then ! zero translation vector zfft2(ifg)=zfft2(ifg)+zfft1(jfg) else ! complex phase factor for translation t1=vgc(1,jg)*v1+vgc(2,jg)*v2+vgc(3,jg)*v3 zfft2(ifg)=zfft2(ifg)+zfft1(jfg)*cmplx(cos(t1),-sin(t1),8) end if end do end do ! Fourier transform to real-space and normalise call rzfftifc(3,ngridg_,1,rfir,zfft2) t1=1.d0/dble(nsymcrys) rfir(1:ngtot_)=t1*rfir(1:ngtot_) deallocate(zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/erf.f900000644000000000000000000000013214760372376013334 xustar0030 mtime=1740764414.575360489 30 atime=1740764413.289353812 30 ctime=1740764414.575360489 elk-10.4.5/src/erf.f900000644002504400250440000000431714760372376016063 0ustar00dewhurstdewhurst00000000000000 ! This code is based on a routine from the NSWC Library of Mathematics ! Subroutines and is in the public domain. !BOP ! !ROUTINE: erf ! !INTERFACE: elemental real(8) function erf(x) ! !INPUT/OUTPUT PARAMETERS: ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the error function ${\rm erf}(x)$ using a rational function ! approximation. This procedure is numerically stable and accurate to near ! machine precision. ! ! !REVISION HISTORY: ! Modified version of a NSWC routine, April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x ! local variables real(8) ax,x2,t,bot,top real(8), parameter :: c=0.564189583547756d0 real(8), parameter :: & a(5)=[ 0.771058495001320d-04,-0.133733772997339d-02, 0.323076579225834d-01, & 0.479137145607681d-01, 0.128379167095513d+00], & b(3)=[ 0.301048631703895d-02, 0.538971687740286d-01, 0.375795757275549d+00], & p(8)=[-1.36864857382717d-07, 5.64195517478974d-01, 7.21175825088309d+00, & 4.31622272220567d+01, 1.52989285046940d+02, 3.39320816734344d+02, & 4.51918953711873d+02, 3.00459261020162d+02], & q(8)=[ 1.00000000000000d+00, 1.27827273196294d+01, 7.70001529352295d+01, & 2.77585444743988d+02, 6.38980264465631d+02, 9.31354094850610d+02, & 7.90950925327898d+02, 3.00459260956983d+02], & r(5)=[ 2.10144126479064d+00, 2.62370141675169d+01, 2.13688200555087d+01, & 4.65807828718470d+00, 2.82094791773523d-01], & s(4)=[ 9.41537750555460d+01, 1.87114811799590d+02, 9.90191814623914d+01, & 1.80124575948747d+01] ax=abs(x) if (ax < 0.5d0) then t=x**2 top=((((a(1)*t+a(2))*t+a(3))*t+a(4))*t+a(5))+1.d0 bot=((b(1)*t+b(2))*t+b(3))*t+1.d0 erf=x*(top/bot) return end if if (ax < 4.d0) then top=((((((p(1)*ax+p(2))*ax+p(3))*ax+p(4))*ax+p(5))*ax+p(6))*ax+p(7))*ax+p(8) bot=((((((q(1)*ax+q(2))*ax+q(3))*ax+q(4))*ax+q(5))*ax+q(6))*ax+q(7))*ax+q(8) erf=0.5d0+(0.5d0-exp(-x**2)*top/bot) if (x < 0.d0) erf=-erf return end if if (ax < 5.8d0) then x2=x**2 t=1.d0/x2 top=(((r(1)*t+r(2))*t+r(3))*t+r(4))*t+r(5) bot=(((s(1)*t+s(2))*t+s(3))*t+s(4))*t+1.d0 erf=(c-top/(x2*bot))/ax erf=0.5d0+(0.5d0-exp(-x2)*erf) if (x < 0.d0) erf=-erf return end if erf=sign(1.d0,x) end function !EOC elk-10.4.5/src/PaxHeaders/geomplot.f900000644000000000000000000000013214760372376014406 xustar0030 mtime=1740764414.576360494 30 atime=1740764413.291353823 30 ctime=1740764414.576360494 elk-10.4.5/src/geomplot.f900000644002504400250440000000426714760372376017141 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine geomplot use modmain implicit none ! local variables integer is,ia real(8) v1(3),v2(3),v3(3),v4(3),t1 real(8) dxx,dyx,dyy,dzx,dzy,dzz ! initialise universal variables call init0 !------------------------------------------------! ! write the XCrysden file to crystal.xsf ! !------------------------------------------------! open(50,file='crystal.xsf',form='FORMATTED') write(50,*) write(50,'("CRYSTAL")') write(50,*) write(50,'("PRIMVEC")') write(50,'(3G18.10)') avec(:,1)*br_ang write(50,'(3G18.10)') avec(:,2)*br_ang write(50,'(3G18.10)') avec(:,3)*br_ang write(50,*) write(50,'("PRIMCOORD")') write(50,'(2I8)') natmtot,1 do is=1,nspecies do ia=1,natoms(is) write(50,'(A,3G18.10)') trim(spsymb(is)),atposc(:,ia,is)*br_ang end do end do close(50) write(*,*) write(*,'("Info(geomplot):")') write(*,'(" XCrysDen file written to crystal.xsf")') !-----------------------------------------------! ! write the V_Sim file to crystal.ascii ! !-----------------------------------------------! ! determine coordinate system vectors t1=sqrt(avec(1,1)**2+avec(2,1)**2+avec(3,1)**2) v1(:)=avec(:,1)/t1 t1=sqrt(avec(1,2)**2+avec(2,2)**2+avec(3,2)**2) v2(:)=avec(:,2)/t1 call r3cross(v1,v2,v3) t1=sqrt(v3(1)**2+v3(2)**2+v3(3)**2) v3(:)=v3(:)/t1 call r3cross(v3,v1,v2) t1=sqrt(v2(1)**2+v2(2)**2+v2(3)**2) v2(:)=v2(:)/t1 dxx=dot_product(avec(:,1),v1(:)) dyx=dot_product(avec(:,2),v1(:)) dyy=dot_product(avec(:,2),v2(:)) dzx=dot_product(avec(:,3),v1(:)) dzy=dot_product(avec(:,3),v2(:)) dzz=dot_product(avec(:,3),v3(:)) open(50,file='crystal.ascii',form='FORMATTED') write(50,*) write(50,'(3G18.10)') dxx,dyx,dyy write(50,'(3G18.10)') dzx,dzy,dzz write(50,*) do is=1,nspecies do ia=1,natoms(is) v4(1)=dot_product(atposc(:,ia,is),v1(:)) v4(2)=dot_product(atposc(:,ia,is),v2(:)) v4(3)=dot_product(atposc(:,ia,is),v3(:)) write(50,'(3G18.10," ",A)') v4,trim(spsymb(is)) end do end do close(50) write(*,*) write(*,'("Info(geomplot):")') write(*,'(" V_Sim file written to crystal.ascii")') end subroutine elk-10.4.5/src/PaxHeaders/ylmroty.f900000644000000000000000000000013214760372376014277 xustar0030 mtime=1740764414.577360499 30 atime=1740764413.293353833 30 ctime=1740764414.577360499 elk-10.4.5/src/ylmroty.f900000644002504400250440000000413714760372376017026 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: ylmroty ! !INTERFACE: subroutine ylmroty(beta,lmax,ld,dy) ! !INPUT/OUTPUT PARAMETERS: ! beta : rotation angle about y-axis (in,real) ! lmax : maximum angular momentum (in,integer) ! ld : leading dimension (in,integer) ! dy : rotation matrix for complex spherical harmonics (out,real(ld,*)) ! !DESCRIPTION: ! Returns the rotation matrix in the basis of complex spherical harmonics for ! a rotation of angle $\beta$ about the $y$-axis. This matrix is real and is ! given by the formula ! \begin{align*} ! d^l_{m_1m_2}(\beta)=&[(l+m_1)!(l-m_1)!(l+m_2)!(l-m_2)!]^{1/2}\\ ! &\times\sum_k(-1)^k\frac{\left(\cos\frac{\beta}{2}\right)^{2(l-k)-m_2+m_1} ! \left(\sin\frac{\beta}{2}\right)^{2k+m_2-m_1}} ! {k!(l+m_1-k)!(l-m_2-k)!(m_2-m_1+k)!}, ! \end{align*} ! where $k$ runs through all integer values for which the factorials exist. ! ! !REVISION HISTORY: ! Created December 2008 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: beta integer, intent(in) :: lmax,ld real(8), intent(out) :: dy(ld,*) ! local variables integer j,k,l,m1,m2,lm1,lm2 real(8) cb,sb,sm,t1,t2 ! external functions real(8), external :: factn t1=0.5d0*beta cb=cos(t1) sb=sin(t1) lm1=0 do l=0,lmax ! generate rotation operator for m-components of current l do m1=-l,l lm1=lm1+1 t1=factn(l+m1)*factn(l-m1) lm2=l**2 do m2=-l,l lm2=lm2+1 sm=0.d0 do k=0,min(l+m1,l-m2) if (((l+m1-k) >= 0).and.((l-m2-k) >= 0).and.((m2-m1+k) >= 0)) then j=2*(l-k)+m1-m2 if (j == 0) then t2=1.d0 else t2=cb**j end if j=2*k+m2-m1 if (j /= 0) t2=t2*sb**j t2=t2/(factn(k)*factn(l+m1-k)*factn(l-m2-k)*factn(m2-m1+k)) if (mod(k,2) /= 0) t2=-t2 sm=sm+t2 end if end do dy(lm1,lm2)=sqrt(t1*factn(l+m2)*factn(l-m2))*sm end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/ssfext.f900000644000000000000000000000013214760372376014074 xustar0030 mtime=1740764414.578360504 30 atime=1740764413.294353838 30 ctime=1740764414.578360504 elk-10.4.5/src/ssfext.f900000644002504400250440000000122414760372376016615 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine ssfext(iq,fext) use modmain implicit none ! arguments integer, intent(in) :: iq character(*), intent(out) :: fext ! local variables integer i,j,m(3),n(3) ! external functions integer, external :: gcd do i=1,3 if (ivq(i,iq) /= 0) then j=gcd(ivq(i,iq),ngridq(i)) m(i)=ivq(i,iq)/j n(i)=ngridq(i)/j else m(i)=0 n(i)=0 end if end do write(fext,'("_Q",2I2.2,"_",2I2.2,"_",2I2.2,".OUT")') m(1),n(1),m(2),n(2), & m(3),n(3) end subroutine elk-10.4.5/src/PaxHeaders/writestate.f900000644000000000000000000000013214760372376014753 xustar0030 mtime=1740764414.580360515 30 atime=1740764413.296353849 30 ctime=1740764414.580360515 elk-10.4.5/src/writestate.f900000644002504400250440000000665114760372376017505 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writestate ! !INTERFACE: subroutine writestate ! !USES: use modmain use moddftu ! !DESCRIPTION: ! Writes the charge density, potentials and other relevant variables to the ! file {\tt STATE.OUT}. Note to developers: changes to the way the variables ! are written should be mirrored in {\tt readstate}. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) !EOP !BOC implicit none ! local variables integer idm,is,ias ! allocatable arrays real(8), allocatable :: rfmt(:,:,:),rvfmt(:,:,:,:),rvfcmt(:,:,:,:) open(100,file='STATE'//trim(filext),form='UNFORMATTED',action='WRITE') write(100) version write(100) spinpol write(100) nspecies write(100) lmmaxo write(100) nrmtmax write(100) nrcmtmax do is=1,nspecies write(100) natoms(is) write(100) nrmt(is) write(100) rsp(1:nrmt(is),is) write(100) nrcmt(is) write(100) rcmt(1:nrcmt(is),is) end do write(100) ngridg write(100) ngvec write(100) ndmag write(100) nspinor write(100) fsmtype write(100) ftmtype write(100) dftu write(100) lmmaxdm write(100) xcgrad write(100) efermi ! muffin-tin functions are unpacked to maintain backward compatibility allocate(rfmt(lmmaxo,nrmtmax,natmtot)) if (spinpol) then allocate(rvfmt(lmmaxo,nrmtmax,natmtot,ndmag)) allocate(rvfcmt(lmmaxo,nrcmtmax,natmtot,ndmag)) end if ! write the density do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),rhomt(:,ias),rfmt(:,:,ias)) end do write(100) rfmt,rhoir ! write the Coulomb potential do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),vclmt(:,ias),rfmt(:,:,ias)) end do write(100) rfmt,vclir ! write the exchange-correlation potential do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),vxcmt(:,ias),rfmt(:,:,ias)) end do write(100) rfmt,vxcir ! write the Kohn-Sham effective potential do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),vsmt(:,ias),rfmt(:,:,ias)) end do write(100) rfmt,vsir if (spinpol) then ! write the magnetisation, exchange-correlation and effective magnetic fields do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),magmt(:,ias,idm), & rvfmt(:,:,ias,idm)) end do end do write(100) rvfmt,magir do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),bxcmt(:,ias,idm), & rvfmt(:,:,ias,idm)) end do end do write(100) rvfmt,bxcir do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrcmt(is),nrcmti(is),bsmt(:,ias,idm), & rvfcmt(:,:,ias,idm)) end do end do write(100) rvfcmt,bsir ! write fixed spin moment magnetic fields if (fsmtype /= 0) then write(100) bfsmc write(100) bfsmcmt end if end if ! write the meta-GGA exchange-correlation potential if (any(xcgrad == [3,4,5])) then do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),wxcmt(:,ias),rfmt(:,:,ias)) end do write(100) rfmt,wxcir end if ! write the potential matrix in each muffin-tin if ((dftu /= 0).or.(ftmtype /= 0)) then write(100) vmatmt end if ! write the fixed tensor moment potential matrix if (ftmtype /= 0) then write(100) vmftm end if close(100) deallocate(rfmt) if (spinpol) deallocate(rvfmt,rvfcmt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/sdelta_sq.f900000644000000000000000000000013014760372376014535 xustar0029 mtime=1740764414.58136052 30 atime=1740764413.298353859 29 ctime=1740764414.58136052 elk-10.4.5/src/sdelta_sq.f900000644002504400250440000000136714760372376017270 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sdelta_sq ! !INTERFACE: elemental real(8) function sdelta_sq(x) ! !INPUT/OUTPUT PARAMETERS: ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the square-wave pulse approximation to the Dirac delta function ! $$ \tilde\delta(x)=\left\{\begin{array}{ll} ! 1 & \quad |x|\le 1/2 \\ ! 0 & \quad |x|>1/2 \end{array}\right. $$ ! ! !REVISION HISTORY: ! Created July 2008 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x if (abs(x) <= 0.5d0) then sdelta_sq=1.d0 else sdelta_sq=0.d0 end if end function !EOC elk-10.4.5/src/PaxHeaders/potxcir.f900000644000000000000000000000013214760372376014250 xustar0030 mtime=1740764414.582360525 30 atime=1740764413.300353869 30 ctime=1740764414.582360525 elk-10.4.5/src/potxcir.f900000644002504400250440000002212714760372376016776 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potxcir(xctype_,rhoir_,magir_,tauir_,exir_,ecir_,vxcir_,bxcir_, & wxcir_) use modmain use modxcifc implicit none ! arguments integer, intent(in) :: xctype_(3) real(8), intent(in) :: rhoir_(ngtot),magir_(ngtot,ndmag),tauir_(ngtot,nspinor) real(8), intent(out) :: exir_(ngtot),ecir_(ngtot) real(8), intent(out) :: vxcir_(ngtot),bxcir_(ngtot,ndmag),wxcir_(ngtot) ! local variables integer n,i real(8) t0,t1,t2,t3,t4 ! allocatable arrays real(8), allocatable :: rhoup(:),rhodn(:) real(8), allocatable :: gvrho(:,:),gvup(:,:),gvdn(:,:) real(8), allocatable :: grho(:),gup(:),gdn(:) real(8), allocatable :: g2rho(:),g2up(:),g2dn(:) real(8), allocatable :: g3rho(:),g3up(:),g3dn(:) real(8), allocatable :: grho2(:),gup2(:),gdn2(:),gupdn(:) real(8), allocatable :: vx(:),vxup(:),vxdn(:) real(8), allocatable :: vc(:),vcup(:),vcdn(:) real(8), allocatable :: dxdgr2(:),dxdgu2(:),dxdgd2(:),dxdgud(:) real(8), allocatable :: dcdgr2(:),dcdgu2(:),dcdgd2(:),dcdgud(:) real(8), allocatable :: dxdg2r(:),dxdg2u(:),dxdg2d(:) real(8), allocatable :: dcdg2r(:),dcdg2u(:),dcdg2d(:) real(8), allocatable :: dtdr(:),dtdru(:),dtdrd(:) real(8), allocatable :: wx(:),wxup(:),wxdn(:) real(8), allocatable :: wc(:),wcup(:),wcdn(:) n=ngtot if (spinpol) then allocate(rhoup(n),rhodn(n)) allocate(vxup(n),vxdn(n),vcup(n),vcdn(n)) if (xcgrad == 1) then allocate(grho(n),gup(n),gdn(n)) allocate(g2up(n),g2dn(n)) allocate(g3rho(n),g3up(n),g3dn(n)) else if (xcgrad == 2) then allocate(g2up(n),g2dn(n)) allocate(gvup(n,3),gvdn(n,3)) allocate(gup2(n),gdn2(n),gupdn(n)) allocate(dxdgu2(n),dxdgd2(n),dxdgud(n)) allocate(dcdgu2(n),dcdgd2(n),dcdgud(n)) else if (any(xcgrad == [3,4,5])) then allocate(g2up(n),g2dn(n)) allocate(gvup(n,3),gvdn(n,3)) allocate(gup2(n),gdn2(n),gupdn(n)) allocate(dxdgu2(n),dxdgd2(n),dxdgud(n)) allocate(dcdgu2(n),dcdgd2(n),dcdgud(n)) allocate(dxdg2u(n),dxdg2d(n)) allocate(dcdg2u(n),dcdg2d(n)) allocate(dtdru(n),dtdrd(n)) allocate(wxup(n),wxdn(n),wcup(n),wcdn(n)) end if else allocate(vx(n),vc(n)) if (xcgrad == 1) then allocate(grho(n),g2rho(n),g3rho(n)) else if (xcgrad == 2) then allocate(g2rho(n),gvrho(n,3),grho2(n)) allocate(dxdgr2(n),dcdgr2(n)) else if (any(xcgrad == [3,4,5])) then allocate(g2rho(n),gvrho(n,3),grho2(n)) allocate(dxdgr2(n),dcdgr2(n)) allocate(dxdg2r(n),dcdg2r(n)) allocate(dtdr(n),wx(n),wc(n)) end if end if if (spinpol) then !------------------------! ! spin-polarised ! !------------------------! if (ncmag) then ! non-collinear if (xcgrad == 0) then ! LSDA do i=1,n t0=rhoir_(i) t1=sqrt(magir_(i,1)**2+magir_(i,2)**2+magir_(i,3)**2)*sxcscf rhoup(i)=0.5d0*(t0+t1) rhodn(i)=0.5d0*(t0-t1) end do else ! functionals which require gradients do i=1,n t0=rhoir_(i) t1=sqrt(magir_(i,1)**2+magir_(i,2)**2+magir_(i,3)**2+dncgga)*sxcscf rhoup(i)=0.5d0*(t0+t1) rhodn(i)=0.5d0*(t0-t1) end do end if else ! collinear do i=1,n t0=rhoir_(i) t1=magir_(i,1)*sxcscf rhoup(i)=0.5d0*(t0+t1) rhodn(i)=0.5d0*(t0-t1) end do end if if (xcgrad < 1) then call xcifc(xctype_,n,tempa=swidth,rhoup=rhoup,rhodn=rhodn,ex=exir_, & ec=ecir_,vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn) else if (xcgrad == 1) then call ggair_sp_1(rhoup,rhodn,grho,gup,gdn,g2up,g2dn,g3rho,g3up,g3dn) call xcifc(xctype_,n,rhoup=rhoup,rhodn=rhodn,grho=grho,gup=gup,gdn=gdn, & g2up=g2up,g2dn=g2dn,g3rho=g3rho,g3up=g3up,g3dn=g3dn,ex=exir_,ec=ecir_, & vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn) else if (xcgrad == 2) then call ggair_sp_2a(rhoup,rhodn,g2up,g2dn,gvup,gvdn,gup2,gdn2,gupdn) call xcifc(xctype_,n,rhoup=rhoup,rhodn=rhodn,gup2=gup2,gdn2=gdn2, & gupdn=gupdn,ex=exir_,ec=ecir_,vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn, & dxdgu2=dxdgu2,dxdgd2=dxdgd2,dxdgud=dxdgud,dcdgu2=dcdgu2,dcdgd2=dcdgd2, & dcdgud=dcdgud) call ggair_sp_2b(g2up,g2dn,gvup,gvdn,vxup,vxdn,vcup,vcdn,dxdgu2,dxdgd2, & dxdgud,dcdgu2,dcdgd2,dcdgud) else if (any(xcgrad == [3,4,5])) then call ggair_sp_2a(rhoup,rhodn,g2up,g2dn,gvup,gvdn,gup2,gdn2,gupdn) ! enforce the von Weizsacker lower bound call k_vwlb(n,rhoup,gup2,tauir_(:,1)) call k_vwlb(n,rhodn,gdn2,tauir_(:,2)) call xcifc(xctype_,n,rhoup=rhoup,rhodn=rhodn,g2up=g2up,g2dn=g2dn, & gup2=gup2,gdn2=gdn2,gupdn=gupdn,tauup=tauir_(:,1),taudn=tauir_(:,2), & ex=exir_,ec=ecir_,vxup=vxup,vxdn=vxdn,vcup=vcup,vcdn=vcdn,dxdgu2=dxdgu2, & dxdgd2=dxdgd2,dxdgud=dxdgud,dcdgu2=dcdgu2,dcdgd2=dcdgd2,dcdgud=dcdgud, & dxdg2u=dxdg2u,dxdg2d=dxdg2d,dcdg2u=dcdg2u,dcdg2d=dcdg2d,wxup=wxup, & wxdn=wxdn,wcup=wcup,wcdn=wcdn) call ggair_sp_2b(g2up,g2dn,gvup,gvdn,vxup,vxdn,vcup,vcdn,dxdgu2,dxdgd2, & dxdgud,dcdgu2,dcdgd2,dcdgud) ! determine δτ(r')/δρ(r) using an approximate kinetic energy density functional if (xcgrad /= 3) then call xcifc(ktype,n,rhoup=rhoup,rhodn=rhodn,g2up=g2up,g2dn=g2dn,gup2=gup2,& gdn2=gdn2,tauup=tauir_(:,1),taudn=tauir_(:,2),dtdru=dtdru,dtdrd=dtdrd, & dtdgu2=dxdgu2,dtdgd2=dxdgd2,dtdg2u=dxdg2u,dtdg2d=dxdg2d,wxup=dcdgu2, & wxdn=dcdgd2) call ggair_4(gvup,vxup,vcup,wxup,wcup,dtdru,dxdgu2) call ggair_4(gvdn,vxdn,vcdn,wxdn,wcdn,dtdrd,dxdgd2) if (kgrad == 3) then call ggair_3(vxup,vcup,wxup,wcup,dxdg2u) call ggair_3(vxdn,vcdn,wxdn,wcdn,dxdg2d) end if wxcir_(1:n)=0.5d0*(wxup(1:n)+wxdn(1:n)+wcup(1:n)+wcdn(1:n)) end if end if ! hybrid functionals if (hybrid) then t1=1.d0-hybridc ! scale exchange part of energy exir_(1:n)=t1*exir_(1:n) ! scale exchange part of potential vxup(1:n)=t1*vxup(1:n) vxdn(1:n)=t1*vxdn(1:n) end if if (ncmag) then ! non-collinear: spin rotate the local exchange potential do i=1,n t1=vxup(i)+vcup(i) t2=vxdn(i)+vcdn(i) vxcir_(i)=0.5d0*(t1+t2) ! determine the exchange-correlation magnetic field t3=0.5d0*(t1-t2) t4=rhoup(i)-rhodn(i) if (abs(t4) > 1.d-8) t4=t3/t4 bxcir_(i,1:ndmag)=magir_(i,1:ndmag)*t4 end do else ! collinear do i=1,n t1=vxup(i)+vcup(i) t2=vxdn(i)+vcdn(i) vxcir_(i)=0.5d0*(t1+t2) bxcir_(i,1)=0.5d0*(t1-t2) end do end if ! scale field if required if (tssxc) bxcir_(1:n,1:ndmag)=bxcir_(1:n,1:ndmag)*sxcscf else !--------------------------! ! spin-unpolarised ! !--------------------------! if (xcgrad < 1) then call xcifc(xctype_,n,tempa=swidth,rho=rhoir_,ex=exir_,ec=ecir_,vx=vx,vc=vc) else if (xcgrad == 1) then call ggair_1(rhoir_,grho,g2rho,g3rho) call xcifc(xctype_,n,rho=rhoir_,grho=grho,g2rho=g2rho,g3rho=g3rho,ex=exir_,& ec=ecir_,vx=vx,vc=vc) else if (xcgrad == 2) then call ggair_2a(rhoir_,g2rho,gvrho,grho2) call xcifc(xctype_,n,rho=rhoir_,grho2=grho2,ex=exir_,ec=ecir_,vx=vx,vc=vc, & dxdgr2=dxdgr2,dcdgr2=dcdgr2) call ggair_2b(g2rho,gvrho,vx,vc,dxdgr2,dcdgr2) else if (any(xcgrad == [3,4,5])) then call ggair_2a(rhoir_,g2rho,gvrho,grho2) ! enforce the von Weizsacker lower bound call k_vwlb(n,rhoir_,grho2,tauir_) call xcifc(xctype_,n,rho=rhoir_,g2rho=g2rho,grho2=grho2,tau=tauir_, & ex=exir_,ec=ecir_,vx=vx,vc=vc,dxdgr2=dxdgr2,dcdgr2=dcdgr2,dxdg2r=dxdg2r, & dcdg2r=dcdg2r,wx=wx,wc=wc) call ggair_2b(g2rho,gvrho,vx,vc,dxdgr2,dcdgr2) ! determine δτ(r')/δρ(r) using an approximate kinetic energy density functional if (xcgrad /= 3) then call xcifc(ktype,n,rho=rhoir_,g2rho=g2rho,grho2=grho2,tau=tauir_, & dtdr=dtdr,dtdgr2=dxdgr2,dtdg2r=dxdg2r,wx=dcdgr2) call ggair_4(gvrho,vx,vc,wx,wc,dtdr,dxdgr2) if (kgrad == 3) then call ggair_3(vx,vc,wx,wc,dxdg2r) end if end if wxcir_(1:n)=wx(1:n)+wc(1:n) end if ! hybrid functionals if (hybrid) then t1=1.d0-hybridc ! scale exchange part of energy exir_(1:n)=t1*exir_(1:n) ! scale exchange part of potential vxcir_(1:n)=t1*vx(1:n)+vc(1:n) else vxcir_(1:n)=vx(1:n)+vc(1:n) end if end if if (spinpol) then deallocate(rhoup,rhodn,vxup,vxdn,vcup,vcdn) if (xcgrad == 1) then deallocate(grho,gup,gdn,g2up,g2dn,g3rho,g3up,g3dn) else if (xcgrad == 2) then deallocate(g2up,g2dn) deallocate(gvup,gvdn) deallocate(gup2,gdn2,gupdn) deallocate(dxdgu2,dxdgd2,dxdgud) deallocate(dcdgu2,dcdgd2,dcdgud) else if (any(xcgrad == [3,4,5])) then deallocate(g2up,g2dn) deallocate(gvup,gvdn) deallocate(gup2,gdn2,gupdn) deallocate(dxdgu2,dxdgd2,dxdgud) deallocate(dcdgu2,dcdgd2,dcdgud) deallocate(dxdg2u,dxdg2d) deallocate(dcdg2u,dcdg2d) deallocate(dtdru,dtdrd) deallocate(wxup,wxdn,wcup,wcdn) end if else deallocate(vx,vc) if (xcgrad == 1) then deallocate(grho,g2rho,g3rho) else if (xcgrad == 2) then deallocate(g2rho,gvrho,grho2) deallocate(dxdgr2,dcdgr2) else if (any(xcgrad == [3,4,5])) then deallocate(g2rho,gvrho,grho2) deallocate(dxdgr2,dcdgr2,dxdg2r,dcdg2r) deallocate(dtdr,wx,wc) end if end if end subroutine elk-10.4.5/src/PaxHeaders/potxc.f900000644000000000000000000000012714760372376013721 xustar0029 mtime=1740764414.58336053 29 atime=1740764413.30235388 29 ctime=1740764414.58336053 elk-10.4.5/src/potxc.f900000644002504400250440000000447714760372376016453 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: potxc ! !INTERFACE: subroutine potxc(tsh,xctype_,rhomt_,rhoir_,magmt_,magir_,taumt_,tauir_,exmt_, & exir_,ecmt_,ecir_,vxcmt_,vxcir_,bxcmt_,bxcir_,wxcmt_,wxcir_) ! !USES: use modmain use modomp ! !DESCRIPTION: ! Computes the exchange-correlation potential and energy density. In the ! muffin-tin, the density is transformed from spherical harmonic coefficients ! $\rho_{lm}$ to spherical coordinates $(\theta,\phi)$ with a backward ! spherical harmonic transformation (SHT). Once calculated, the ! exchange-correlation potential and energy density are transformed with a ! forward SHT. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: xctype_(3) real(8), intent(in) :: rhomt_(npmtmax,natmtot),rhoir_(ngtot) real(8), intent(in) :: magmt_(npmtmax,natmtot,ndmag),magir_(ngtot,ndmag) real(8), intent(in) :: taumt_(npmtmax,natmtot,nspinor),tauir_(ngtot,nspinor) real(8), intent(out) :: exmt_(npmtmax,natmtot),exir_(ngtot) real(8), intent(out) :: ecmt_(npmtmax,natmtot),ecir_(ngtot) real(8), intent(out) :: vxcmt_(npmtmax,natmtot),vxcir_(ngtot) real(8), intent(out) :: bxcmt_(npmtmax,natmtot,ndmag),bxcir_(ngtot,ndmag) real(8), intent(out) :: wxcmt_(npmtmax,natmtot),wxcir_(ngtot) ! local variables integer ias,nthd call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) ! muffin-tin exchange-correlation potential, field and energy density !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot call potxcmt(tsh,ias,xctype_,rhomt_,magmt_,taumt_,exmt_,ecmt_,vxcmt_,bxcmt_, & wxcmt_) end do !$OMP END DO NOWAIT ! interstitial exchange-correlation potential, field and energy density !$OMP SINGLE call potxcir(xctype_,rhoir_,magir_,tauir_,exir_,ecir_,vxcir_,bxcir_,wxcir_) !$OMP END SINGLE ! symmetrise the muffin-tin exchange-correlation potentials and magnetic fields if (tsh) then !$OMP SECTIONS !$OMP SECTION call symrfmt(nrmt,nrmti,npmt,npmtmax,vxcmt_) !$OMP SECTION if (spinpol) call symrvfmt(.true.,ncmag,nrmt,nrmti,npmt,npmtmax,bxcmt_) !$OMP END SECTIONS end if !$OMP END PARALLEL call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rcfmtinp.f900000644000000000000000000000013114760372376014401 xustar0030 mtime=1740764414.584360536 29 atime=1740764413.30435389 30 ctime=1740764414.584360536 elk-10.4.5/src/rcfmtinp.f900000644002504400250440000000202014760372376017116 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure complex(8) function rcfmtinp(nr,nri,wr,rfmt,cfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) real(8), intent(in) :: rfmt(*) complex(4), intent(in) :: cfmt(*) ! local variables integer n,ir,i complex(8) z1,z2 ! compute the dot-products for each radial point and integrate over r z1=0.d0 i=1 if (lmaxi == 1) then do ir=1,nri z1=z1+wr(ir) & *(rfmt(i)*cfmt(i) & +rfmt(i+1)*cfmt(i+1) & +rfmt(i+2)*cfmt(i+2) & +rfmt(i+3)*cfmt(i+3)) i=i+4 end do z1=pi*z1 else n=lmmaxi-1 do ir=1,nri z1=z1+wr(ir)*dot_product(rfmt(i:i+n),cfmt(i:i+n)) i=i+lmmaxi end do z1=(fourpi/dble(lmmaxi))*z1 end if z2=0.d0 n=lmmaxo-1 do ir=nri+1,nr z2=z2+wr(ir)*dot_product(rfmt(i:i+n),cfmt(i:i+n)) i=i+lmmaxo end do rcfmtinp=z1+(fourpi/dble(lmmaxo))*z2 end function elk-10.4.5/src/PaxHeaders/rhoplot.f900000644000000000000000000000013214760372376014247 xustar0030 mtime=1740764414.586360546 30 atime=1740764413.305353895 30 ctime=1740764414.586360546 elk-10.4.5/src/rhoplot.f900000644002504400250440000000254614760372376017000 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rhoplot ! !INTERFACE: subroutine rhoplot ! !USES: use modmain ! !DESCRIPTION: ! Outputs the charge density, read in from {\tt STATE.OUT}, for 1D, 2D or 3D ! plotting. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! initialise universal variables call init0 ! read density from file call readstate ! write the density plot to file select case(task) case(31) open(50,file='RHO1D.OUT',form='FORMATTED',action='WRITE') open(51,file='RHOLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,1,rhomt,rhoir) close(50) close(51) write(*,*) write(*,'("Info(rhoplot):")') write(*,'(" 1D density plot written to RHO1D.OUT")') write(*,'(" vertex location lines written to RHOLINES.OUT")') case(32) open(50,file='RHO2D.OUT',form='FORMATTED',action='WRITE') call plot2d(.false.,50,1,rhomt,rhoir) close(50) write(*,*) write(*,'("Info(rhoplot): 2D density plot written to RHO2D.OUT")') case(33) open(50,file='RHO3D.OUT',form='FORMATTED',action='WRITE') call plot3d(50,1,rhomt,rhoir) close(50) write(*,*) write(*,'("Info(rhoplot): 3D density plot written to RHO3D.OUT")') end select end subroutine !EOC elk-10.4.5/src/PaxHeaders/occupy.f900000644000000000000000000000013214760372376014062 xustar0030 mtime=1740764414.587360551 30 atime=1740764413.307353906 30 ctime=1740764414.587360551 elk-10.4.5/src/occupy.f900000644002504400250440000000612214760372376016605 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: occupy ! !INTERFACE: subroutine occupy ! !USES: use modmain use modtest ! !DESCRIPTION: ! Finds the Fermi energy and sets the occupation numbers for the ! second-variational states using the routine {\tt fermi}. ! ! !REVISION HISTORY: ! Created February 2004 (JKD) ! Added gap estimation, November 2009 (F. Cricchio) ! Added adaptive smearing width, April 2010 (T. Bjorkman) !EOP !BOC implicit none ! local variables integer, parameter :: maxit=1000 integer ik,ist,it real(8) e0,e1,e,de real(8) ei0,ei1,ed0,ed1 real(8) chg,w,x,t0 ! external functions real(8), external :: sdelta,stheta ! determine the smearing width automatically if required if ((autoswidth).and.(iscl > 1)) call findswidth ! find minimum and maximum eigenvalues e0=evalsv(1,1) e1=e0 do ik=1,nkpt do ist=1,nstsv e=evalsv(ist,ik) if (e < e0) e0=e if (e > e1) e1=e end do end do if (e0 < e0min) then write(*,*) write(*,'("Warning(occupy): minimum eigenvalue less than minimum & &linearisation energy : ",2G18.10)') e0,e0min write(*,'(" for s.c. loop ",I5)') iscl end if t0=1.d0/swidth ! determine the Fermi energy using the bisection method do it=1,maxit efermi=0.5d0*(e0+e1) chg=0.d0 do ik=1,nkpt w=wkpt(ik) do ist=1,nstsv e=evalsv(ist,ik) if (e < e0min) then occsv(ist,ik)=0.d0 else x=(efermi-e)*t0 occsv(ist,ik)=occmax*stheta(stype,x) chg=chg+w*occsv(ist,ik) end if end do end do if (chg < chgval) then e0=efermi else e1=efermi end if if ((e1-e0) < 1.d-12) goto 10 end do write(*,*) write(*,'("Warning(occupy): could not find Fermi energy")') 10 continue ! find the density of states at the Fermi surface in units of ! states/Hartree/unit cell fermidos=0.d0 do ik=1,nkpt w=wkpt(ik) do ist=1,nstsv x=(evalsv(ist,ik)-efermi)*t0 fermidos=fermidos+w*sdelta(stype,x) end do if (abs(occsv(nstsv,ik)) > epsocc) then write(*,*) write(*,'("Warning(occupy): not enough empty states for k-point ",I6)') ik write(*,'(" and s.c. loop ",I5)') iscl end if end do fermidos=fermidos*occmax*t0 ! write Fermi density of states to test file call writetest(500,'DOS at Fermi energy',tol=5.d-3,rv=fermidos) ! estimate the indirect and direct band gaps (FC) ei0=-1.d8; ei1=1.d8 de=1.d8 ikgap(1:3)=1 do ik=1,nkpt ed0=-1.d8; ed1=1.d8 do ist=1,nstsv e=evalsv(ist,ik) if (e <= efermi) then if (e > ed0) ed0=e if (e > ei0) then ! transfer is a workaround for a bug in Intel Fortran versions 17 and 18 ikgap(1)=transfer(ik,ik) ei0=e end if else if (e < ed1) ed1=e if (e < ei1) then ikgap(2)=ik ei1=e end if end if end do e=ed1-ed0 if (e < de) then ikgap(3)=ik de=e end if end do bandgap(1)=ei1-ei0 bandgap(2)=de ! write band gap to test file call writetest(510,'estimated indirect band gap',tol=2.d-2,rv=bandgap(1)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/symveca.f900000644000000000000000000000013214760372376014227 xustar0030 mtime=1740764414.588360556 30 atime=1740764413.309353916 30 ctime=1740764414.588360556 elk-10.4.5/src/symveca.f900000644002504400250440000000230514760372376016751 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: symveca ! !INTERFACE: subroutine symveca(vca) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! vca : vectors in Cartesian coordinates for all atoms (in,real(3,natmtot)) ! !DESCRIPTION: ! Symmetrises a 3-vector at each atomic site by rotating and averaging over ! equivalent atoms. Only the spatial part of each crystal symmetry is used. ! ! !REVISION HISTORY: ! Created June 2004 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(inout) :: vca(3,natmtot) ! local variables integer is,ia,ja,ias,jas integer isym,lspl real(8) v(3),t1 ! automatic arrays real(8) vs(3,natmtot) ! make symmetric average vs(1:3,1:natmtot)=0.d0 do isym=1,nsymcrys lspl=lsplsymc(isym) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ja=ieqatom(ia,is,isym) jas=idxas(ja,is) call r3mv(symlatc(:,:,lspl),vca(:,jas),v) vs(1:3,ias)=vs(1:3,ias)+v(1:3) end do end do end do ! normalise t1=1.d0/dble(nsymcrys) vca(1:3,1:natmtot)=t1*vs(1:3,1:natmtot) end subroutine !EOC elk-10.4.5/src/PaxHeaders/jprplot.f900000644000000000000000000000013214760372376014252 xustar0030 mtime=1740764414.589360562 30 atime=1740764413.310353921 30 ctime=1740764414.589360562 elk-10.4.5/src/jprplot.f900000644002504400250440000000315314760372376016776 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine jprplot use modmain use modmpi implicit none ! initialise universal variables call init0 call init1 ! read density and potentials from file call readstate ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the occupation numbers from file call readoccsv ! compute the paramagnetic current density call genjpr ! plot the current density (master process only) if (mp_mpi) then write(*,*) write(*,'("Info(jprplot):")') select case(task) case(371) open(50,file='JPR1D.OUT',form='FORMATTED') open(51,file='JPRLINES.OUT',form='FORMATTED') call plot1d(50,51,3,jrmt,jrir) close(50) write(*,'(" 1D paramagnetic current density written to JPR1D.OUT")') write(*,'(" vertex location lines written to JPRLINES.OUT")') case(372) open(50,file='JPR2D.OUT',form='FORMATTED') call plot2d(.true.,50,3,jrmt,jrir) close(50) write(*,'(" 2D paramagnetic current density written to JPR2D.OUT")') write(*,'(" Note that the 3D vector field has been locally projected")') write(*,'(" onto the 2D plotting plane axes")') case(373) open(50,file='JPR3D.OUT',form='FORMATTED') call plot3d(50,3,jrmt,jrir) close(50) write(*,'(" 3D paramagnetic current density written to JPR3D.OUT")') end select end if end subroutine elk-10.4.5/src/PaxHeaders/geomopt.f900000644000000000000000000000013214760372376014232 xustar0030 mtime=1740764414.590360567 30 atime=1740764413.312353932 30 ctime=1740764414.590360567 elk-10.4.5/src/geomopt.f900000644002504400250440000001400214760372376016751 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine geomopt use modmain use modmpi use moddelf use modvars implicit none ! local variables integer istp,jstp,is,i real(8) ds ! initialise global variables call init0 call init1 ! store orginal volume omega0=omega ! atomic forces are required tforce=.true. trdstate=(task == 3) ! initial atomic step sizes if (allocated(tauatp)) deallocate(tauatp) allocate(tauatp(natmtot)) tauatp(:)=tau0atp ! initialise the previous total force on each atom if (allocated(forcetotp)) deallocate(forcetotp) allocate(forcetotp(3,natmtot)) forcetotp(:,:)=0.d0 ! initial lattice optimisation step size taulatv(:)=tau0latv ! initialise previous stress tensor stressp(:)=0.d0 ! open formatted files for writing if (mp_mpi) then open(71,file='TOTENERGY_OPT.OUT',form='FORMATTED') open(72,file='FORCEMAX.OUT',form='FORMATTED') open(73,file='GEOMETRY_OPT.OUT',form='FORMATTED') open(74,file='IADIST_OPT.OUT',form='FORMATTED') open(75,file='FORCES_OPT.OUT',form='FORMATTED') if (spinpol) then open(78,file='MOMENTM_OPT.OUT',form='FORMATTED') end if if (latvopt /= 0) then open(86,file='STRESSMAX.OUT',form='FORMATTED') open(87,file='STRESS_OPT.OUT',form='FORMATTED') open(88,file='OMEGA_OPT.OUT',form='FORMATTED') end if end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) do istp=1,maxlatvstp do jstp=1,maxatpstp if (atpopt == 0) exit if (mp_mpi) then write(*,'("Info(geomopt): atomic position optimisation step : ",I6)') jstp end if ! ground-state and forces calculation call gndstate ! check for stop signal if (tstop) goto 10 ! subsequent calculations will read in the potential from STATE.OUT trdstate=.true. ! update the atomic positions call atpstep ! write total energy, forces, atomic positions, interatomic distances to file if (mp_mpi) then write(71,'(G22.12)') engytot flush(71) write(72,'(G18.10)') forcemax flush(72) write(73,*); write(73,*) write(73,'("! Atomic position optimisation step : ",I6)') jstp call writegeom(73) flush(73) write(74,*); write(74,*) write(74,'("Atomic position optimisation step : ",I6)') jstp call writeiad(74) flush(74) write(75,*); write(75,*) write(75,'("Atomic position optimisation step : ",I6)') jstp call writeforces(75) write(75,*) write(75,'("Maximum force magnitude over all atoms (target) : ",G18.10,& &" (",G18.10,")")') forcemax,epsforce flush(75) if (spinpol) then write(78,'(G22.12)') momtotm flush(78) end if end if ! broadcast forcemax from master process to all other processes call mpi_bcast(forcemax,1,mpi_double_precision,0,mpicom,ierror) ! check force convergence if (forcemax <= epsforce) then if (mp_mpi) then write(75,*) write(75,'("Force convergence target achieved")') end if exit end if if (mp_mpi.and.(jstp == maxatpstp)) then write(*,*) write(*,'("Warning(geomopt): atomic position optimisation failed to & &converge in ",I6," steps")') maxatpstp end if ! store the current forces array forcetotp(:,:)=forcetot(:,:) ! end loop over atomic position optimisation end do ! exit lattice optimisation loop if required if (latvopt == 0) exit if (mp_mpi) then write(*,'("Info(geomopt): lattice optimisation step : ",I6)') istp end if ! generate the stress tensor call genstress ! take average of current and previous stress tensors stress(:)=0.5d0*(stress(:)+stressp(:)) ! check for stop signal if (tstop) goto 10 ! update the lattice vectors call latvstep ! write stress tensor components and maximum magnitude to file if (mp_mpi) then write(71,'(G22.12)') engytot flush(71) write(73,*); write(73,*) write(73,'("! Lattice optimisation step : ",I6)') istp call writegeom(73) flush(73) write(74,*); write(74,*) write(74,'("Lattice optimisation step : ",I6)') istp call writeiad(74) flush(74) if (spinpol) then write(78,'(G22.12)') momtotm flush(78) end if write(86,'(G18.10)') stressmax flush(86) write(87,*) write(87,'("Lattice optimisation step : ",I6)') istp write(87,'("Derivative of total energy w.r.t. strain tensors :")') do i=1,nstrain write(87,'(G18.10)') stress(i) end do flush(87) write(88,'(G18.10)') omega flush(88) end if ! check for stress convergence if (latvopt == 1) then ds=sum(abs(stress(:))) else ! stress may be non-zero because of volume constraint; check change in stress ! tensor instead ds=sum(abs(stress(:)-stressp(:))) end if ! broadcast ds from master process to all other processes call mpi_bcast(ds,1,mpi_double_precision,0,mpicom,ierror) if ((istp >= 3).and.(ds <= epsstress*tau0latv)) then if (mp_mpi) then write(87,*) write(87,'("Stress convergence target achieved")') end if exit end if if (mp_mpi.and.(istp == maxlatvstp)) then write(*,*) write(*,'("Warning(geomopt): lattice optimisation failed to converge in ",& &I6," steps")') maxlatvstp end if stressp(1:nstrain)=stress(1:nstrain) ! delete the eigenvector files call delfiles(evec=.true.) ! end loop over lattice optimisation end do 10 continue if (mp_mpi) then close(71); close(72); close(73); close(74); close(75) if (spinpol) close(78) if (latvopt /= 0) then close(86); close(87); close(88) end if end if ! ground-state should be run again after lattice optimisation if (latvopt /= 0) call gndstate ! write optimised variables if (wrtvars) then call writevars('avec_opt',nv=9,rva=avec) call writevars('omega_opt',rv=omega) do is=1,nspecies call writevars('atposl_opt',n1=is,nv=3*natoms(is),rva=atposl(:,:,is)) end do do is=1,nspecies call writevars('atposc_opt',n1=is,nv=3*natoms(is),rva=atposc(:,:,is)) end do call writevars('engytot_opt',rv=engytot) end if end subroutine elk-10.4.5/src/PaxHeaders/eveqnss.f900000644000000000000000000000013214760372376014244 xustar0030 mtime=1740764414.591360572 30 atime=1740764413.314353942 30 ctime=1740764414.591360572 elk-10.4.5/src/eveqnss.f900000644002504400250440000001635614760372376017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnss(ngp,igpig,apwalm,evalfv,evecfv,evalsvp,evecsv) use modmain use moddftu use modomp implicit none ! arguments integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) real(8), intent(in) :: evalfv(nstfv,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv) real(8), intent(out) :: evalsvp(nstsv) complex(8), intent(out) :: evecsv(nstsv,nstsv) ! local variables integer ld,ist,jst,ispn,is,ias integer nrc,nrci,nrco,i,j integer l,lm,nm,npc,npc2,npci integer n1,n12,n2,n22,igp,nthd real(8) ts0,ts1 complex(8) zq ! automatic arrays complex(8) wfmt2(npcmtmax,nspnfv),wfmt4(npcmtmax) complex(8) wfmt31(npcmtmax),wfmt32(npcmtmax),wfmt33(npcmtmax) complex(4) wfmt5(npcmtmax),wfgp1(ngkmax),wfgp2(ngkmax),wfgp3(ngkmax) complex(4) wfir1(ngtc,nspnfv),wfir2(ngtc) ! allocatable arrays complex(4), allocatable :: wfmt0(:,:,:),wfgp0(:,:,:) complex(8), allocatable :: wfmt1(:,:,:) ! external functions real(4), external :: sdot complex(4), external :: cdotc if (.not.spinpol) then write(*,*) write(*,'("Error(eveqnss): spin-unpolarised calculation")') write(*,*) stop end if call timesec(ts0) ld=lmmaxdm*nspinor call holdthd(nstfv,nthd) ! zero the second-variational Hamiltonian (stored in the eigenvector array) evecsv(:,:)=0.d0 ! set the diagonal elements equal to the first-variational eigenvalues do ispn=1,nspinor do ist=1,nstfv i=nstfv*(ispn-1)+ist evecsv(i,i)=evalfv(ist,ispn) end do end do !-------------------------! ! muffin-tin part ! !-------------------------! allocate(wfmt0(npcmtmax,nstfv,nspnfv),wfmt1(npcmtmax,nstfv,nspnfv)) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfmt2,wfmt31,wfmt32,wfmt33,wfmt4,wfmt5) & !$OMP PRIVATE(ias,is,nrc,nrci,nrco) & !$OMP PRIVATE(npc,npc2,npci,zq,ispn) & !$OMP PRIVATE(ist,jst,l,nm,lm,i,j) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci npc=npcmt(is) npc2=npc*2 npci=npcmti(is) ! de-phasing factor (FC, FB & LN) if (ssdph) zq=zqss(ias) ! compute the first-variational wavefunctions do ispn=1,nspnfv if (ssdph.and.(ispn == 2)) zq=conjg(zq) !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv call wfmtfv(ias,ngp(ispn),apwalm(:,:,:,ias,ispn),evecfv(:,ist,ispn), & wfmt1(:,ist,ispn)) ! de-phase if required if (ssdph) wfmt1(1:npc,ist,ispn)=zq*wfmt1(1:npc,ist,ispn) ! multiply wavefunction by integration weights and store as single-precision call zcfmtwr(nrc,nrci,wr2cmt(:,is),wfmt1(:,ist,ispn),wfmt0(:,ist,ispn)) end do !$OMP END DO end do !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstfv ! convert wavefunction to spherical coordinates do ispn=1,nspnfv call zbsht(nrc,nrci,wfmt1(:,jst,ispn),wfmt2(:,ispn)) end do ! apply effective magnetic field and convert to spherical harmonics wfmt4(1:npc)=bsmt(1:npc,ias,3)*wfmt2(1:npc,1) call zfsht(nrc,nrci,wfmt4,wfmt31) wfmt4(1:npc)=-bsmt(1:npc,ias,3)*wfmt2(1:npc,2) call zfsht(nrc,nrci,wfmt4,wfmt32) wfmt4(1:npc)=cmplx(bsmt(1:npc,ias,1),-bsmt(1:npc,ias,2),8)*wfmt2(1:npc,2) call zfsht(nrc,nrci,wfmt4,wfmt33) ! apply muffin-tin DFT+U potential matrix if required if (tvmatmt) then do l=0,lmaxdm if (tvmmt(l,ias)) then nm=2*l+1 lm=l**2+1 i=npci+lm if (l <= lmaxi) then call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,1,lm,1,ias),ld, & wfmt1(lm,jst,1),lmmaxi,zone,wfmt31(lm),lmmaxi) end if call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,1,lm,1,ias),ld, & wfmt1(i,jst,1),lmmaxo,zone,wfmt31(i),lmmaxo) if (l <= lmaxi) then call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,2,lm,2,ias),ld, & wfmt1(lm,jst,2),lmmaxi,zone,wfmt32(lm),lmmaxi) end if call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,2,lm,2,ias),ld, & wfmt1(i,jst,2),lmmaxo,zone,wfmt32(i),lmmaxo) if (l <= lmaxi) then call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,1,lm,2,ias),ld, & wfmt1(lm,jst,2),lmmaxi,zone,wfmt33(lm),lmmaxi) end if call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,1,lm,2,ias),ld, & wfmt1(i,jst,2),lmmaxo,zone,wfmt33(i),lmmaxo) end if end do end if ! add to second-variational Hamiltonian matrix ! upper diagonal block wfmt5(1:npc)=wfmt31(1:npc) do ist=1,jst-1 evecsv(ist,jst)=evecsv(ist,jst)+cdotc(npc,wfmt0(:,ist,1),1,wfmt5,1) end do evecsv(jst,jst)=evecsv(jst,jst)+sdot(npc2,wfmt0(:,jst,1),1,wfmt5,1) j=jst+nstfv ! lower diagonal block wfmt5(1:npc)=wfmt32(1:npc) do ist=1,jst-1 i=ist+nstfv evecsv(i,j)=evecsv(i,j)+cdotc(npc,wfmt0(:,ist,2),1,wfmt5,1) end do evecsv(j,j)=evecsv(j,j)+sdot(npc2,wfmt0(:,jst,2),1,wfmt5,1) ! off-diagonal block wfmt5(1:npc)=wfmt33(1:npc) do ist=1,nstfv evecsv(ist,j)=evecsv(ist,j)+cdotc(npc,wfmt0(:,ist,1),1,wfmt5,1) end do end do !$OMP END DO ! end loop over atoms end do !$OMP END PARALLEL deallocate(wfmt0,wfmt1) !---------------------------! ! interstitial part ! !---------------------------! allocate(wfgp0(ngkmax,nstfv,nspnfv)) n1=ngp(1); n12=n1*2 n2=ngp(2); n22=n2*2 !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfir1,wfir2,wfgp1,wfgp2,wfgp3) & !$OMP PRIVATE(ist,jst,ispn,igp,i,j) & !$OMP NUM_THREADS(nthd) ! make single-precision copy of wavefunction !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv do ispn=1,nspnfv wfgp0(1:ngp(ispn),ist,ispn)=evecfv(1:ngp(ispn),ist,ispn) end do end do !$OMP END DO ! begin loop over states !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstfv do ispn=1,nspnfv wfir1(:,ispn)=0.e0 do igp=1,ngp(ispn) wfir1(igfc(igpig(igp,ispn)),ispn)=wfgp0(igp,jst,ispn) end do ! Fourier transform wavefunction to real-space call cfftifc(3,ngdgc,1,wfir1(:,ispn)) end do ! multiply with magnetic field and transform to G-space wfir2(1:ngtc)=bsirc(1:ngtc,3)*wfir1(1:ngtc,1) call cfftifc(3,ngdgc,-1,wfir2) do igp=1,n1 wfgp1(igp)=wfir2(igfc(igpig(igp,1))) end do wfir2(1:ngtc)=-bsirc(1:ngtc,3)*wfir1(1:ngtc,2) call cfftifc(3,ngdgc,-1,wfir2) do igp=1,n2 wfgp2(igp)=wfir2(igfc(igpig(igp,2))) end do wfir2(1:ngtc)=cmplx(bsirc(1:ngtc,1),-bsirc(1:ngtc,2),8)*wfir1(1:ngtc,2) call cfftifc(3,ngdgc,-1,wfir2) do igp=1,n1 wfgp3(igp)=wfir2(igfc(igpig(igp,1))) end do ! add to second-variational Hamiltonian matrix ! upper diagonal block do ist=1,jst-1 evecsv(ist,jst)=evecsv(ist,jst)+cdotc(n1,wfgp0(:,ist,1),1,wfgp1,1) end do evecsv(jst,jst)=evecsv(jst,jst)+sdot(n12,wfgp0(:,jst,1),1,wfgp1,1) ! lower diagonal block j=jst+nstfv do ist=1,jst-1 i=ist+nstfv evecsv(i,j)=evecsv(i,j)+cdotc(n2,wfgp0(:,ist,2),1,wfgp2,1) end do evecsv(j,j)=evecsv(j,j)+sdot(n22,wfgp0(:,jst,2),1,wfgp2,1) ! off-diagonal block do ist=1,nstfv evecsv(ist,j)=evecsv(ist,j)+cdotc(n1,wfgp0(:,ist,1),1,wfgp3,1) end do end do !$OMP END DO !$OMP END PARALLEL deallocate(wfgp0) call freethd(nthd) ! diagonalise the second-variational Hamiltonian call eveqnzh(nstsv,nstsv,evecsv,evalsvp) call timesec(ts1) !$OMP ATOMIC timesv=timesv+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/hartfock.f900000644000000000000000000000013214760372376014361 xustar0030 mtime=1740764414.592360577 30 atime=1740764413.316353953 30 ctime=1740764414.592360577 elk-10.4.5/src/hartfock.f900000644002504400250440000001474114760372376017112 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hartfock use modmain use modmpi use modomp implicit none ! local variables integer ik,lp,nthd real(8) etp,de character(64) str ! allocatable arrays real(8), allocatable :: vmt(:,:),vir(:) real(8), allocatable :: bmt(:,:,:),bir(:,:) complex(8), allocatable :: evecsv(:,:) ! initialise universal variables call init0 call init1 call init2 ! read the charge density from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! generate the first- and second-variational eigenvectors and eigenvalues call genevfsv ! find the occupation numbers and Fermi energy call occupy ! generate the kinetic matrix elements in the first-variational basis call genkmat(.true.,.true.) ! allocate local arrays allocate(vmt(npcmtmax,natmtot),vir(ngtc)) if (hybrid.and.spinpol) then allocate(bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag)) end if ! only the MPI master process should write files if (mp_mpi) then ! open HF_INFO.OUT file open(60,file='HF_INFO'//trim(filext),form='FORMATTED') ! open TOTENERGY.OUT open(61,file='TOTENERGY'//trim(filext),form='FORMATTED') ! open FERMIDOS.OUT open(62,file='FERMIDOS'//trim(filext),form='FORMATTED') ! open MOMENT.OUT if required if (spinpol) open(63,file='MOMENT'//trim(filext),form='FORMATTED') ! open GAP.OUT open(64,file='GAP'//trim(filext),form='FORMATTED') ! open DTOTENERGY.OUT open(66,file='DTOTENERGY'//trim(filext),form='FORMATTED') ! open MOMENTM.OUT if (spinpol) open(68,file='MOMENTM'//trim(filext),form='FORMATTED') ! write out general information to HF_INFO.OUT call writeinfo(60) end if ! set last self-consistent loop flag tlast=.false. etp=0.d0 ! begin the self-consistent loop if (mp_mpi) then call writebox(60,"Self-consistent loop started") end if do iscl=1,maxscl if (mp_mpi) then write(str,'("Loop number : ",I0)') iscl call writebox(60,trim(str)) flush(60) write(*,'("Info(hartfock): self-consistent loop number : ",I4)') iscl end if if (iscl >= maxscl) then if (mp_mpi) then write(60,*) write(60,'("Reached self-consistent loops maximum")') end if tlast=.true. end if ! reset the OpenMP thread variables call omp_reset ! compute the Hartree-Fock local potentials call hflocal(vmt,vir,bmt,bir) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call getevecsv(filext,ik,vkl(:,ik),evecsv) ! solve the Hartree-Fock eigenvalue equation call eveqnhf(ik,vmt,vir,bmt,bir,evecsv) ! write the eigenvalues/vectors to file call putevalsv(filext,ik,evalsv(:,ik)) call putevecsv(filext,ik,evecsv) end do !$OMP END DO deallocate(evecsv) !$OMP END PARALLEL call freethd(nthd) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! broadcast eigenvalue array to every process do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(evalsv(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) end do ! find the occupation numbers and Fermi energy call occupy if (mp_mpi) then ! write the occupation numbers to file do ik=1,nkpt call putoccsv(filext,ik,occsv(:,ik)) end do ! write out the eigenvalues and occupation numbers call writeeval ! write the Fermi energy to file call writefermi end if ! generate the density and magnetisation call rhomag ! compute the energy components call energy if (mp_mpi) then ! output energy components call writeengy(60) write(60,*) write(60,'("Density of states at Fermi energy : ",G18.10)') fermidos write(60,'(" (states/Hartree/unit cell)")') write(60,*) write(60,'("Estimated indirect band gap : ",G18.10)') bandgap(1) write(60,'(" from k-point ",I6," to k-point ",I6)') ikgap(1),ikgap(2) write(60,'("Estimated direct band gap : ",G18.10)') bandgap(2) write(60,'(" at k-point ",I6)') ikgap(3) ! write total energy to TOTENERGY.OUT write(61,'(G22.12)') engytot flush(61) ! write DOS at Fermi energy to FERMIDOS.OUT write(62,'(G18.10)') fermidos flush(62) ! output charges and moments call writechg(60) if (spinpol) then call writemom(60) ! write total moment to MOMENT.OUT write(63,'(3G18.10)') momtot(1:ndmag) flush(63) ! write total moment magnitude to MOMENTM.OUT write(68,'(G18.10)') momtotm flush(68) end if ! write estimated Hartree-Fock indirect band gap write(64,'(G22.12)') bandgap(1) flush(64) end if if (tlast) goto 10 ! compute the change in total energy and check for convergence if (iscl >= 2) then de=abs(engytot-etp) if (mp_mpi) then write(60,*) write(60,'("Absolute change in total energy (target) : ",G18.10," (",& &G18.10,")")') de,epsengy end if if (de < epsengy) then if (mp_mpi) then write(60,*) write(60,'("Energy convergence target achieved")') end if tlast=.true. end if if (mp_mpi) then write(66,'(G18.10)') de flush(66) end if end if etp=engytot ! check for STOP file call checkstop if (tstop) tlast=.true. ! broadcast tlast from master process to all other processes call mpi_bcast(tlast,1,mpi_logical,0,mpicom,ierror) end do 10 continue if (mp_mpi) then call writebox(60,"Self-consistent loop stopped") if (maxscl > 1) then call writestate write(60,*) write(60,'("Wrote STATE.OUT")') end if end if !-----------------------! ! compute forces ! !-----------------------! if (tforce) then call force ! output forces to HF_INFO.OUT if (mp_mpi) call writeforces(60) end if if (mp_mpi) then ! close the HF_INFO.OUT file close(60) ! close the TOTENERGY.OUT file close(61) ! close the FERMIDOS.OUT file close(62) ! close the MOMENT.OUT and MOMENTM.OUT files if (spinpol) then close(63); close(68) end if ! close the GAP.OUT file close(64) ! close the DTOTENERGY.OUT file close(66) end if deallocate(vmt,vir) if (hybrid.and.spinpol) deallocate(bmt,bir) end subroutine elk-10.4.5/src/PaxHeaders/potplot.f900000644000000000000000000000013214760372376014261 xustar0030 mtime=1740764414.594360587 30 atime=1740764413.318353963 30 ctime=1740764414.594360587 elk-10.4.5/src/potplot.f900000644002504400250440000000411614760372376017005 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: potplot ! !INTERFACE: subroutine potplot ! !USES: use modmain ! !DESCRIPTION: ! Outputs the exchange, correlation and Coulomb potentials, read in from ! {\tt STATE.OUT}, for 1D, 2D or 3D plotting. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! initialise universal variables call init0 ! read the density and potentials from file call readstate ! write the potential plots to file select case(task) case(41) open(50,file='VCL1D.OUT',form='FORMATTED',action='WRITE') open(51,file='VLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,1,vclmt,vclir) close(50) close(51) open(50,file='VXC1D.OUT',form='FORMATTED',action='WRITE') open(51,file='VLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,1,vxcmt,vxcir) close(50) close(51) write(*,*) write(*,'("Info(potplot):")') write(*,'(" 1D Coulomb potential plot written to VCL1D.OUT")') write(*,'(" 1D exchange-correlation potential plot written to VXC1D.OUT")') write(*,'(" vertex location lines written to VLINES.OUT")') case(42) open(50,file='VCL2D.OUT',form='FORMATTED',action='WRITE') call plot2d(.false.,50,1,vclmt,vclir) close(50) open(50,file='VXC2D.OUT',form='FORMATTED',action='WRITE') call plot2d(.false.,50,1,vxcmt,vxcir) close(50) write(*,*) write(*,'("Info(potplot):")') write(*,'(" 2D Coulomb potential plot written to VCL2D.OUT")') write(*,'(" 2D exchange-correlation potential plot written to VXC2D.OUT")') case(43) open(50,file='VCL3D.OUT',form='FORMATTED',action='WRITE') call plot3d(50,1,vclmt,vclir) close(50) open(50,file='VXC3D.OUT',form='FORMATTED',action='WRITE') call plot3d(50,1,vxcmt,vxcir) close(50) write(*,*) write(*,'("Info(potplot):")') write(*,'(" 3D Coulomb potential plot written to VCL3D.OUT")') write(*,'(" 3D exchange-correlation potential plot written to VXC3D.OUT")') end select end subroutine !EOC elk-10.4.5/src/PaxHeaders/genwfpw.f900000644000000000000000000000013214760372376014235 xustar0030 mtime=1740764414.595360593 30 atime=1740764413.319353968 30 ctime=1740764414.595360593 elk-10.4.5/src/genwfpw.f900000644002504400250440000001347714760372376016773 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genwfpw(vpl,ngp,igpig,vgpl,vgpc,gpc,sfacgp,nhp,vhpc,hpc,sfachp,wfpw) use modmain use modpw implicit none ! arguments real(8), intent(in) :: vpl(3) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) real(8), intent(in) :: vgpl(3,ngkmax,nspnfv),vgpc(3,ngkmax,nspnfv) real(8), intent(in) :: gpc(ngkmax,nspnfv) complex(8), intent(in) :: sfacgp(ngkmax,natmtot,nspnfv) integer, intent(in) :: nhp(nspnfv) real(8), intent(in) :: vhpc(3,nhkmax,nspnfv),hpc(nhkmax,nspnfv) complex(8), intent(in) :: sfachp(nhkmax,natmtot,nspnfv) complex(8), intent(out) :: wfpw(nhkmax,nspinor,nstsv) ! local variables integer ispn0,ispn1,ispn,jspn integer ist,is,ia,ias,igp,ihp integer nrc,nrci,irco,irc integer l,lm,n,i real(8) v1,v2,v3,t0,t1 complex(8) zsm,z1,z2,z3 ! automatic arrays real(8) jl(0:lmaxo,nrcmtmax) complex(8) ylm(lmmaxo) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfgp(:,:,:) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv)) allocate(wfgp(ngkmax,nspinor,nstsv)) ! get the eigenvectors from file call getevecfv(filext,0,vpl,vgpl,evecfv) call getevecsv(filext,0,vpl,evecsv) ! find the matching coefficients do ispn=1,nspnfv call match(ngp(ispn),vgpc(:,:,ispn),gpc(:,ispn),sfacgp(:,:,ispn), & apwalm(:,:,:,:,ispn)) end do ! calculate the second-variational wavefunctions for all states call genwfsv(.true.,.true.,nstsv,[0],ngridg,igfft,ngp,igpig,apwalm,evecfv, & evecsv,wfmt,ngkmax,wfgp) deallocate(apwalm,evecfv,evecsv) ! zero the plane wave coefficients wfpw(:,:,:)=0.d0 !---------------------------! ! interstitial part ! !---------------------------! do jspn=1,nspnfv if (spinsprl) then ispn0=jspn; ispn1=jspn else ispn0=1; ispn1=nspinor end if i=1 do ihp=1,nhp(jspn) v1=vhpc(1,ihp,jspn); v2=vhpc(2,ihp,jspn); v3=vhpc(3,ihp,jspn) do igp=i,ngp(jspn) t1=abs(v1-vgpc(1,igp,jspn)) & +abs(v2-vgpc(2,igp,jspn)) & +abs(v3-vgpc(3,igp,jspn)) if (t1 < epslat) then wfpw(ihp,ispn0:ispn1,:)=wfgp(igp,ispn0:ispn1,:) if (igp == i) i=i+1 exit end if end do end do end do !-------------------------! ! muffin-tin part ! !-------------------------! t0=1.d0/sqrt(omega) ! remove continuation of interstitial function into muffin-tin do jspn=1,nspnfv if (spinsprl) then ispn0=jspn; ispn1=jspn else ispn0=1; ispn1=nspinor end if ! loop over G+p-vectors do igp=1,ngp(jspn) ! generate the conjugate spherical harmonics 4π iˡ Yₗₘ(G+p)* call genylmv(.true.,lmaxo,vgpc(:,igp,jspn),ylm) ylm(:)=conjg(ylm(:)) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) irco=nrci+1 ! generate spherical Bessel functions do irc=1,nrci t1=gpc(igp,jspn)*rcmt(irc,is) call sbessel(lmaxi,t1,jl(:,irc)) end do do irc=irco,nrc t1=gpc(igp,jspn)*rcmt(irc,is) call sbessel(lmaxo,t1,jl(:,irc)) end do ! loop over atoms do ia=1,natoms(is) ias=idxas(ia,is) z1=t0*sfacgp(igp,ias,jspn) do ist=1,nstsv do ispn=ispn0,ispn1 z2=z1*wfgp(igp,ispn,ist) i=1 do irc=1,nrci do l=0,lmaxi n=2*l lm=l**2+1 z3=jl(l,irc)*z2 wfmt(i:i+n,ias,ispn,ist)=wfmt(i:i+n,ias,ispn,ist) & -z3*ylm(lm:lm+n) i=i+n+1 end do end do do irc=irco,nrc do l=0,lmaxo n=2*l lm=l**2+1 z3=jl(l,irc)*z2 wfmt(i:i+n,ias,ispn,ist)=wfmt(i:i+n,ias,ispn,ist) & -z3*ylm(lm:lm+n) i=i+n+1 end do end do end do end do end do end do end do end do ! Fourier transform the muffin-tin wavefunctions do jspn=1,nspnfv if (spinsprl) then ispn0=jspn; ispn1=jspn else ispn0=1; ispn1=nspinor end if ! loop over H+p-vectors do ihp=1,nhp(jspn) ! generate the spherical harmonics 4π (-i)ˡ Yₗₘ(H+p) call genylmv(.true.,lmaxo,vhpc(:,ihp,jspn),ylm) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) irco=nrci+1 ! generate spherical Bessel functions do irc=1,nrci t1=hpc(ihp,jspn)*rcmt(irc,is) call sbessel(lmaxi,t1,jl(:,irc)) end do do irc=irco,nrc t1=hpc(ihp,jspn)*rcmt(irc,is) call sbessel(lmaxo,t1,jl(:,irc)) end do do ia=1,natoms(is) ias=idxas(ia,is) ! conjugate structure factor z1=t0*conjg(sfachp(ihp,ias,jspn)) ! loop over states do ist=1,nstsv do ispn=ispn0,ispn1 zsm=0.d0 i=1 do irc=1,nrci z2=jl(0,irc)*wfmt(i,ias,ispn,ist)*ylm(1) i=i+1 do l=1,lmaxi n=2*l lm=l**2+1 z2=z2+jl(l,irc)*sum(wfmt(i:i+n,ias,ispn,ist)*ylm(lm:lm+n)) i=i+n+1 end do zsm=zsm+wr2cmt(irc,is)*z2 end do do irc=irco,nrc z2=jl(0,irc)*wfmt(i,ias,ispn,ist)*ylm(1) i=i+1 do l=1,lmaxo n=2*l lm=l**2+1 z2=z2+jl(l,irc)*sum(wfmt(i:i+n,ias,ispn,ist)*ylm(lm:lm+n)) i=i+n+1 end do zsm=zsm+wr2cmt(irc,is)*z2 end do ! add to the H+p wavefunction wfpw(ihp,ispn,ist)=wfpw(ihp,ispn,ist)+z1*zsm end do end do end do end do end do end do deallocate(wfmt,wfgp) end subroutine elk-10.4.5/src/PaxHeaders/hmlxbse.f900000644000000000000000000000013214760372376014222 xustar0030 mtime=1740764414.596360598 30 atime=1740764413.321353979 30 ctime=1740764414.596360598 elk-10.4.5/src/hmlxbse.f900000644002504400250440000000130614760372376016744 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmlxbse use modmain use modmpi use modomp implicit none ! local variables integer ik2,nthd call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik2=1,nkptnr ! distribute among MPI processes if (mod(ik2-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(hmlxbse_) write(*,'("Info(hmlxbse): ",I6," of ",I6," k-points")') ik2,nkptnr !$OMP END CRITICAL(hmlxbse_) call hmlxbsek(ik2) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/hmlxbsek.f900000644000000000000000000000013214760372376014375 xustar0030 mtime=1740764414.597360603 30 atime=1740764413.323353989 30 ctime=1740764414.597360603 elk-10.4.5/src/hmlxbsek.f900000644002504400250440000000650514760372376017125 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmlxbsek(ik2) use modmain implicit none ! arguments integer, intent(in) :: ik2 ! local variables integer ik1,ist1,ist2,jst1,jst2 integer i1,i2,j1,j2,a1,a2,b1,b2 integer is,ias,l real(8) t0 complex(8) z1 ! automatic arrays integer ngp(nspnfv) ! allocatable arrays integer, allocatable :: igpig(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:),crhoir(:) complex(4), allocatable :: cvclmt(:,:,:),cvclir(:,:) ! external functions complex(8), external :: zcfinp ! allocate local arrays allocate(igpig(ngkmax,nspnfv)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) allocate(cvclmt(npcmtmax,natmtot,nvcbse),cvclir(ngtc,nvcbse)) ! calculate the wavefunctions for all states of k-point ik2 call genwfsvp_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,vkl(:,ik2),ngp,igpig, & wfmt2,ngtc,wfir2) l=0 do i2=1,nvbse ist2=istbse(i2,ik2) do j2=1,ncbse jst2=jstbse(j2,ik2) a2=ijkbse(i2,j2,ik2) l=l+1 ! calculate the complex overlap density call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist2),wfir2(:,:,ist2), & wfmt2(:,:,:,jst2),wfir2(:,:,jst2),crhomt,crhoir) ! compute the Coulomb potential call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax,crhomt, & cvclmt(:,:,l)) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gc,gclg, & ngvec,jlgrmt,ylmg,sfacg,crhoir,npcmtmax,cvclmt(:,:,l),cvclir(:,l)) cvclir(:,l)=cvclir(:,l)*cfrc(:) end do end do t0=occmax*wkptnr ! start loop over ik1 do ik1=1,nkptnr if (ik1 == ik2) then wfmt1(:,:,:,:)=wfmt2(:,:,:,:) wfir1(:,:,:)=wfir2(:,:,:) else call genwfsvp_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,vkl(:,ik1),ngp,igpig,& wfmt1,ngtc,wfir1) end if do i1=1,nvbse ist1=istbse(i1,ik1) do j1=1,ncbse jst1=jstbse(j1,ik1) a1=ijkbse(i1,j1,ik1) ! calculate the complex overlap density call gencrho(.true.,.true.,ngtc,wfmt1(:,:,:,ist1),wfir1(:,:,ist1), & wfmt1(:,:,:,jst1),wfir1(:,:,jst1),crhomt,crhoir) l=0 do i2=1,nvbse ist2=istbse(i2,ik2) do j2=1,ncbse jst2=jstbse(j2,ik2) a2=ijkbse(i2,j2,ik2) l=l+1 ! compute the matrix element z1=t0*zcfinp(crhomt,crhoir,cvclmt(:,:,l),cvclir(:,l)) hmlbse(a1,a2)=hmlbse(a1,a2)+z1 ! compute off-diagonal blocks if required if (bsefull) then b1=a1+nbbse b2=a2+nbbse hmlbse(b1,b2)=hmlbse(b1,b2)-conjg(z1) ! conjugate the potential do ias=1,natmtot is=idxis(ias) call cfmtconj(nrcmt(is),nrcmti(is),npcmt(is),cvclmt(:,ias,l)) end do cvclir(:,l)=conjg(cvclir(:,l)) z1=t0*zcfinp(crhomt,crhoir,cvclmt(:,:,l),cvclir(:,l)) hmlbse(a1,b2)=hmlbse(a1,b2)+z1 hmlbse(b1,a2)=hmlbse(b1,a2)-conjg(z1) end if end do end do end do end do end do deallocate(igpig,wfmt1,wfmt2,wfir1,wfir2) deallocate(crhomt,crhoir,cvclmt,cvclir) end subroutine elk-10.4.5/src/PaxHeaders/hmldbse.f900000644000000000000000000000013214760372376014176 xustar0030 mtime=1740764414.598360608 30 atime=1740764413.325353999 30 ctime=1740764414.598360608 elk-10.4.5/src/hmldbse.f900000644002504400250440000000130614760372376016720 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmldbse use modmain use modmpi use modomp implicit none ! local variables integer ik2,nthd call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik2=1,nkptnr ! distribute among MPI processes if (mod(ik2-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(hmldbse_) write(*,'("Info(hmldbse): ",I6," of ",I6," k-points")') ik2,nkptnr !$OMP END CRITICAL(hmldbse_) call hmldbsek(ik2) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/hmldbsek.f900000644000000000000000000000013214760372376014351 xustar0030 mtime=1740764414.600360619 30 atime=1740764413.326354004 30 ctime=1740764414.600360619 elk-10.4.5/src/hmldbsek.f900000644002504400250440000001447514760372376017106 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmldbsek(ik2) use modmain use modomp implicit none ! arguments integer, intent(in) :: ik2 ! local variables integer ik1,ist1,ist2,jst1,jst2 integer i1,i2,j1,j2,a1,a2,b1,b2 integer iv(3),iq,ig,jg,nthd real(8) vl(3),vc(3),t0,t1,t2 complex(8) z1 ! automatic arrays integer ngp(nspnfv) ! allocatable arrays integer, allocatable :: igpig(:,:) real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqr(:,:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:),crhoir(:) complex(8), allocatable :: zvv(:,:,:),zcc(:,:,:) complex(8), allocatable :: zvc(:,:,:),zcv(:,:,:) complex(8), allocatable :: epsi(:,:,:) allocate(igpig(ngkmax,nspnfv)) allocate(vgqc(3,ngrf),gqc(ngrf),gclgq(ngrf)) allocate(jlgqr(njcmax,nspecies,ngrf)) allocate(ylmgq(lmmaxo,ngrf),sfacgq(ngrf,natmtot)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(zvv(ngrf,nvbse,nvbse),zcc(ngrf,ncbse,ncbse)) allocate(epsi(ngrf,ngrf,nwrf)) if (bsefull) then allocate(zvc(ngrf,nvbse,ncbse)) allocate(zcv(ngrf,ncbse,nvbse)) end if ! generate the wavefunctions for all states of k-point ik2 call genwfsvp_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,vkl(:,ik2),ngp,igpig, & wfmt2,ngtc,wfir2) ! begin loop over ik1 do ik1=1,nkptnr ! generate the wavefunctions for all states of k-point ik1 call genwfsvp_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,vkl(:,ik1),ngp,igpig, & wfmt1,ngtc,wfir1) ! determine equivalent q-vector in first Brillouin zone iv(:)=ivk(:,ik1)-ivk(:,ik2) iv(:)=modulo(iv(:),ngridk(:)) iq=ivqiq(iv(1),iv(2),iv(3)) ! q-vector in lattice and Cartesian coordinates vl(:)=vkl(:,ik1)-vkl(:,ik2) vc(:)=vkc(:,ik1)-vkc(:,ik2) ! generate the G+q-vectors and related functions call gengqf(ngrf,vc,vgqc,gqc,jlgqr,ylmgq,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngrf,gqc,gclgq) ! symmetrise the Coulomb Green's function gclgq(:)=sqrt(gclgq(:)) ! compute the matrix elements call holdthd(nvbse,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(crhomt,crhoir,ist1,ist2,i2) & !$OMP NUM_THREADS(nthd) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) !$OMP DO SCHEDULE(DYNAMIC) do i1=1,nvbse ist1=istbse(i1,ik1) do i2=1,nvbse ist2=istbse(i2,ik2) call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist2),wfir2(:,:,ist2), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt,crhoir) call zftcf(ngrf,jlgqr,ylmgq,ngrf,sfacgq,crhomt,crhoir,zvv(:,i1,i2)) end do end do !$OMP END DO deallocate(crhomt,crhoir) !$OMP END PARALLEL call freethd(nthd) ! compute the matrix elements call holdthd(ncbse,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(crhomt,crhoir,jst1,jst2,j2) & !$OMP NUM_THREADS(nthd) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) !$OMP DO SCHEDULE(DYNAMIC) do j1=1,ncbse jst1=jstbse(j1,ik1) do j2=1,ncbse jst2=jstbse(j2,ik2) call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,jst2),wfir2(:,:,jst2), & wfmt1(:,:,:,jst1),wfir1(:,:,jst1),crhomt,crhoir) call zftcf(ngrf,jlgqr,ylmgq,ngrf,sfacgq,crhomt,crhoir,zcc(:,j1,j2)) end do end do !$OMP END DO deallocate(crhomt,crhoir) !$OMP END PARALLEL call freethd(nthd) ! matrix elements for full BSE kernel if required if (bsefull) then ! compute the matrix elements call holdthd(nvbse,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(crhomt,crhoir,ist1,jst2,j2) & !$OMP NUM_THREADS(nthd) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) !$OMP DO SCHEDULE(DYNAMIC) do i1=1,nvbse ist1=istbse(i1,ik1) do j2=1,ncbse jst2=jstbse(j2,ik2) call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,jst2),wfir2(:,:,jst2), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt,crhoir) call zftcf(ngrf,jlgqr,ylmgq,ngrf,sfacgq,crhomt,crhoir,zvc(:,i1,j2)) end do end do !$OMP END DO deallocate(crhomt,crhoir) !$OMP END PARALLEL call freethd(nthd) ! compute the matrix elements call holdthd(ncbse,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(crhomt,crhoir,jst1,ist2,i2) & !$OMP NUM_THREADS(nthd) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) !$OMP DO SCHEDULE(DYNAMIC) do j1=1,ncbse jst1=jstbse(j1,ik1) do i2=1,nvbse ist2=istbse(i2,ik2) call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist2),wfir2(:,:,ist2), & wfmt1(:,:,:,jst1),wfir1(:,:,jst1),crhomt,crhoir) call zftcf(ngrf,jlgqr,ylmgq,ngrf,sfacgq,crhomt,crhoir,zcv(:,j1,i2)) end do end do !$OMP END DO deallocate(crhomt,crhoir) !$OMP END PARALLEL call freethd(nthd) end if ! get RPA inverse dielectric function from file ! this is the symmetric version: ϵ⁻¹ = 1 - v¹⸍² χ₀ v¹⸍² call getcfgq('EPSINV.OUT',vl,ngrf,nwrf,epsi) t0=wkptnr*omega do i1=1,nvbse do j1=1,ncbse a1=ijkbse(i1,j1,ik1) do i2=1,nvbse do j2=1,ncbse a2=ijkbse(i2,j2,ik2) z1=0.d0 do ig=1,ngrf t1=t0*gclgq(ig) do jg=1,ngrf t2=t1*gclgq(jg) z1=z1+t2*epsi(ig,jg,1)*conjg(zcc(ig,j1,j2))*zvv(jg,i1,i2) end do end do hmlbse(a1,a2)=hmlbse(a1,a2)-z1 ! compute off-diagonal blocks if required if (bsefull) then b1=a1+nbbse b2=a2+nbbse hmlbse(b1,b2)=hmlbse(b1,b2)+conjg(z1) z1=0.d0 do ig=1,ngrf t1=t0*gclgq(ig) do jg=1,ngrf t2=t1*gclgq(jg) z1=z1+t2*epsi(ig,jg,1)*conjg(zcv(ig,j1,i2))*zvc(jg,i1,j2) end do end do hmlbse(a1,b2)=hmlbse(a1,b2)-z1 hmlbse(b1,a2)=hmlbse(b1,a2)+conjg(z1) end if ! end loop over i2 and j2 end do end do ! end loop over i1 and j1 end do end do ! end loop over ik1 end do deallocate(igpig,vgqc,gqc,gclgq,jlgqr) deallocate(ylmgq,sfacgq) deallocate(wfmt1,wfmt2,wfir1,wfir2) deallocate(zvv,zcc,epsi) if (bsefull) deallocate(zvc,zcv) end subroutine elk-10.4.5/src/PaxHeaders/gradwfcr2.f900000644000000000000000000000013214760372376014441 xustar0030 mtime=1740764414.601360624 30 atime=1740764413.328354015 30 ctime=1740764414.601360624 elk-10.4.5/src/gradwfcr2.f900000644002504400250440000000255014760372376017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gradwfcr2(gwf2mt) use modmain implicit none ! arguments real(8), intent(inout) :: gwf2mt(npmtmax,natmtot) ! local variables integer ist,is,ias integer nr,nri,iro,ir integer np,l,lm,i ! allocatable arrays complex(8), allocatable :: wfmt(:),gwfmt(:,:),zfmt(:) allocate(wfmt(npmtmax),gwfmt(npmtmax,3),zfmt(npmtmax)) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 np=npmt(is) do ist=1,nstsp(is) if (spcore(ist,is).and.(ksp(ist,is) == lsp(ist,is)+1)) then l=lsp(ist,is) do lm=l**2+1,(l+1)**2 wfmt(1:np)=0.d0 i=lm do ir=1,nri wfmt(i)=rwfcr(ir,1,ist,ias)/rsp(ir,is) i=i+lmmaxi end do do ir=iro,nr wfmt(i)=rwfcr(ir,1,ist,ias)/rsp(ir,is) i=i+lmmaxo end do call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),wfmt,npmtmax,gwfmt) do i=1,3 call zbsht(nr,nri,gwfmt(:,i),zfmt) ! factor of 2 from spin gwf2mt(1:np,ias)=gwf2mt(1:np,ias) & +2.d0*(dble(zfmt(1:np))**2+aimag(zfmt(1:np))**2) end do end do end if end do ! end loops over atoms end do deallocate(wfmt,gwfmt,zfmt) end subroutine elk-10.4.5/src/PaxHeaders/oepresk.f900000644000000000000000000000013214760372376014230 xustar0030 mtime=1740764414.602360629 30 atime=1740764413.330354025 30 ctime=1740764414.602360629 elk-10.4.5/src/oepresk.f900000644002504400250440000001372514760372376016762 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine oepresk(ik,vclcv,vclvv) use modmain use modomp implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: vclcv(ncrmax,natmtot,nstsv,nkpt) complex(8), intent(in) :: vclvv(nstsv,nstsv,nkpt) ! local variables integer ist,jst,idm integer is,ia,ias,ic,m integer nrc,nrci,npc,nthd real(8) de complex(8) z1,z2 ! automatic arrays complex(4) wfcr(npcmtmax,2),cfmt1(npcmtmax),cvfmt1(npcmtmax,ndmag) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(4), allocatable :: cfmt2(:,:),cfir2(:) complex(4), allocatable :: cvfmt2(:,:,:),cvfir2(:,:) ! external functions complex(8), external :: rcfinp,rcfmtinp ! get the eigenvalues/vectors from file for input k-point allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! calculate the wavefunctions for all states allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfir(ngtot,nspinor,nstsv)) call genwfsv_sp(.false.,.false.,nstsv,[0],ngridg,igfft,ngk(1,ik),igkig(:,1,ik),& apwalm,evecfv,evecsv,wfmt,ngtot,wfir) deallocate(apwalm,evecfv,evecsv) call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(cfmt1,cvfmt1,cfmt2,cfir2,cvfmt2,cvfir2) & !$OMP PRIVATE(is,ia,ias,nrc,nrci,npc) & !$OMP PRIVATE(ic,ist,jst,m,z1,z2,idm,de) & !$OMP NUM_THREADS(nthd) !-----------------------------------------------------------! ! core-conduction overlap density and magnetisation ! !-----------------------------------------------------------! do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) ic=0 do ist=1,nstsp(is) if (.not.spcore(ist,is)) cycle do m=-ksp(ist,is),ksp(ist,is)-1 ic=ic+1 ! pass in m-1/2 to wavefcr !$OMP SINGLE call wavefcr(.false.,lradstp,is,ia,ist,m,npcmtmax,wfcr) !$OMP END SINGLE !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv if (evalsv(jst,ik) < efermi) cycle if (spinpol) then ! compute the complex density and magnetisation call gencrm(npc,wfcr,wfcr(:,2),wfmt(:,ias,1,jst),wfmt(:,ias,2,jst),& cfmt1,npcmtmax,cvfmt1) else ! compute the complex density cfmt1(1:npc)=conjg(wfcr(1:npc,1))*wfmt(1:npc,ias,1,jst) end if z1=conjg(vclcv(ic,ias,jst,ik)) z2=rcfmtinp(nrc,nrci,wr2cmt(:,is),vxmt(:,ias),cfmt1) z1=z1-conjg(z2) do idm=1,ndmag z2=rcfmtinp(nrc,nrci,wr2cmt(:,is),bxmt(:,ias,idm),cvfmt1(:,idm)) z1=z1-conjg(z2) end do de=evalcr(ist,ias)-evalsv(jst,ik) z1=z1*occmax*wkpt(ik)/(de+zi*swidth) ! residuals for exchange potential and field !$OMP CRITICAL(oepresk_) call rcadd(npc,z1,cfmt1,dvxmt(:,ias)) do idm=1,ndmag call rcadd(npc,z1,cvfmt1(:,idm),dbxmt(:,ias,idm)) end do !$OMP END CRITICAL(oepresk_) ! end loop over jst end do !$OMP END DO end do ! end loop over ist end do ! end loops over atoms and species end do end do !--------------------------------------------------------------! ! valence-conduction overlap density and magnetisation ! !--------------------------------------------------------------! allocate(cfmt2(npcmtmax,natmtot),cfir2(ngtot)) if (spinpol) then allocate(cvfmt2(npcmtmax,natmtot,ndmag),cvfir2(ngtot,ndmag)) end if !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstsv if (evalsv(ist,ik) > efermi) cycle do jst=1,nstsv if (evalsv(jst,ik) < efermi) cycle if (spinpol) then ! compute the complex density and magnetisation call gencfrm(wfmt(:,:,1,ist),wfmt(:,:,2,ist),wfir(:,1,ist),wfir(:,2,ist),& wfmt(:,:,1,jst),wfmt(:,:,2,jst),wfir(:,1,jst),wfir(:,2,jst),cfmt2,cfir2,& cvfmt2,cvfir2) else ! compute the complex density call gencrho(.false.,.true.,ngtot,wfmt(:,:,:,ist),wfir(:,:,ist), & wfmt(:,:,:,jst),wfir(:,:,jst),cfmt2,cfir2) end if z1=conjg(vclvv(ist,jst,ik)) z2=rcfinp(vxmt,vxir,cfmt2,cfir2) z1=z1-conjg(z2) do idm=1,ndmag z2=rcfinp(bxmt(:,:,idm),bxir(:,idm),cvfmt2(:,:,idm),cvfir2(:,idm)) z1=z1-conjg(z2) end do de=evalsv(ist,ik)-evalsv(jst,ik) z1=z1*occmax*wkpt(ik)/(de+zi*swidth) ! add to residuals for exchange potential and field !$OMP CRITICAL(oepresk_) call rcfadd(z1,cfmt2,cfir2,dvxmt,dvxir) do idm=1,ndmag call rcfadd(z1,cvfmt2(:,:,idm),cvfir2(:,idm),dbxmt(:,:,idm),dbxir(:,idm)) end do !$OMP END CRITICAL(oepresk_) ! end loop over jst end do ! end loop over ist end do !$OMP END DO deallocate(cfmt2,cfir2) if (spinpol) deallocate(cvfmt2,cvfir2) !$OMP END PARALLEL call freethd(nthd) deallocate(wfmt,wfir) contains pure subroutine rcfadd(z,cfmt,cfir,rfmt,rfir) implicit none ! arguments complex(8), intent(in) :: z complex(4), intent(in) :: cfmt(npcmtmax,natmtot),cfir(ngtot) real(8), intent(inout) :: rfmt(npcmtmax,natmtot),rfir(ngtot) ! local variables integer is,ias do ias=1,natmtot is=idxis(ias) call rcadd(npcmt(is),z,cfmt(:,ias),rfmt(:,ias)) end do call rcadd(ngtot,z,cfir,rfir) end subroutine pure subroutine rcadd(n,z,cv,rv) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: z complex(4), intent(in) :: cv(n) real(8), intent(out) :: rv(n) ! local variables integer i real(8) a,b a=dble(z) b=-aimag(z) if (abs(a) > 1.d-12) then if (abs(b) > 1.d-12) then do i=1,n rv(i)=rv(i)+a*real(cv(i))+b*aimag(cv(i)) end do else rv(1:n)=rv(1:n)+a*real(cv(1:n)) end if else if (abs(b) > 1.d-12) rv(1:n)=rv(1:n)+b*aimag(cv(1:n)) end if end subroutine end subroutine elk-10.4.5/src/PaxHeaders/addlorbcnd.f900000644000000000000000000000013214760372376014654 xustar0030 mtime=1740764414.603360634 30 atime=1740764413.332354036 30 ctime=1740764414.603360634 elk-10.4.5/src/addlorbcnd.f900000644002504400250440000000154014760372376017376 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine addlorbcnd use modmain implicit none ! local variables integer is,nlo,l,io ! add conduction local-orbitals to each species do is=1,nspecies nlo=nlorb(is) do l=0,lmaxo nlo=nlo+1 if (nlo > maxlorb) then write(*,*) write(*,'("Error(addlorbcnd): nlorb too large : ",I8)') nlo write(*,'(" for species ",I4)') is write(*,'("Adjust maxlorb in modmain and recompile code")') write(*,*) stop end if lorbl(nlo,is)=l lorbord(nlo,is)=lorbordc do io=1,lorbordc lorbe0(io,nlo,is)=0.15d0 lorbdm(io,nlo,is)=io-1 lorbve(io,nlo,is)=.true. end do end do nlorb(is)=nlo end do end subroutine elk-10.4.5/src/PaxHeaders/energy.f900000644000000000000000000000013214760372376014051 xustar0030 mtime=1740764414.604360639 30 atime=1740764413.333354041 30 ctime=1740764414.604360639 elk-10.4.5/src/energy.f900000644002504400250440000002075414760372376016603 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: energy ! !INTERFACE: subroutine energy ! !USES: use modmain use moddftu use modtest ! !DESCRIPTION: ! Computes the total energy and its individual contributions. The kinetic ! energy is given by ! $$ T_s=\sum_i n_i\epsilon_i-\int\rho({\bf r})[v_{\rm C}({\bf r}) ! +v_{\rm xc}({\bf r})]d{\bf r}-\int {\bf m}({\bf r})\cdot ! ({\bf B}_{\rm xc}({\bf r})+{\bf B}_{\rm ext}({\bf r}))d{\bf r}, $$ ! where $n_i$ are the occupation numbers and $\epsilon_i$ are the eigenvalues ! of both the core and valence states; $\rho$ is the density; ${\bf m}$ is the ! magnetisation density; $v_{\rm C}$ is the Coulomb potential; $v_{\rm xc}$ ! and ${\bf B}_{\rm xc}$ are the exchange-correlation potential and magnetic ! field, respectively; and ${\bf B}_{\rm ext}$ is the external magnetic field. ! The Hartree, electron-nuclear and nuclear-nuclear electrostatic energies are ! combined into the Coulomb energy: ! \begin{align*} ! E_{\rm C}&=E_{\rm H}+E_{\rm en}+E_{\rm nn} \\ ! &=\frac{1}{2}V_{\rm C}+E_{\rm Mad}, ! \end{align*} ! where ! $$ V_{\rm C}=\int\rho({\bf r})v_{\rm C}({\bf r})d{\bf r} $$ ! is the Coulomb potential energy. The Madelung energy is given by ! $$ E_{\rm Mad}=\frac{1}{2}\sum_{\alpha}z_{\alpha}R_{\alpha}, $$ ! where ! $$ R_{\alpha}=\lim_{r\rightarrow 0}\left(v^{\rm C}_{\alpha;00}(r)Y_{00} ! +\frac{z_{\alpha}}{r}\right) $$ ! for atom $\alpha$, with $v^{\rm C}_{\alpha;00}$ being the $l=0$ component of ! the spherical harmonic expansion of $v_{\rm C}$ in the muffin-tin, and ! $z_{\alpha}$ is the nuclear charge. Using the nuclear-nuclear energy ! determined at the start of the calculation, the electron-nuclear and Hartree ! energies can be isolated with ! $$ E_{\rm en}=2\left(E_{\rm Mad}-E_{\rm nn}\right) $$ ! and ! $$ E_{\rm H}=\frac{1}{2}(E_{\rm C}-E_{\rm en}). $$ ! Finally, the total energy is ! $$ E=T_s+E_{\rm C}+E_{\rm xc}, $$ ! where $E_{\rm xc}$ is obtained either by integrating the ! exchange-correlation energy density, or in the case of exact exchange, the ! explicit calculation of the Fock exchange integral. The energy from the ! external magnetic fields in the muffin-tins, {\tt bfcmt}, is always removed ! from the total since these fields are non-physical: their field lines do not ! close. The energy of the physical external field, {\tt bfieldc}, is also not ! included in the total because this field, like those in the muffin-tins, is ! used for breaking spin symmetry and taken to be infintesimal. If this field ! is intended to be finite, then the associated energy, {\tt engybext}, should ! be added to the total by hand. See {\tt potxc}, {\tt exxengy} and related ! subroutines. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) !EOP !BOC implicit none ! local variables integer ik,ist,idm,jdm integer is,ia,ias,n2,idu real(8) cb,sm,w,f complex(8) z1 ! allocatable arrays real(8), allocatable :: rfmt(:,:) complex(8), allocatable :: evecsv(:,:),kmat(:,:),c(:,:) ! external functions real(8), external :: rfinp complex(8), external :: zdotc ! coupling constant of the external field (g_e/4c) cb=gfacte/(4.d0*solsc) !-----------------------------------------------! ! exchange-correlation potential energy ! !-----------------------------------------------! engyvxc=rfinp(rhomt,rhoir,vxcmt,vxcir) !-----------------------------------------------------! ! exchange-correlation effective field energy ! !-----------------------------------------------------! engybxc=0.d0 do idm=1,ndmag engybxc=engybxc+rfinp(magmt(:,:,idm),magir(:,idm),bxcmt(:,:,idm),bxcir(:,idm)) end do !------------------------------------------! ! external magnetic field energies ! !------------------------------------------! engybext=0.d0 do idm=1,ndmag if (ncmag) then jdm=idm else jdm=3 end if ! energy of physical global field engybext=engybext+cb*momtot(idm)*bfieldc(jdm) end do !----------------------------------! ! Coulomb potential energy ! !----------------------------------! engyvcl=rfinp(rhomt,rhoir,vclmt,vclir) !-------------------------! ! Madelung energy ! !-------------------------! engymad=0.d0 do ias=1,natmtot is=idxis(ias) engymad=engymad+0.5d0*spzn(is)*(vclmt(1,ias)-vcln(1,is))*y00 end do !---------------------------------------------! ! electron-nuclear interaction energy ! !---------------------------------------------! engyen=2.d0*(engymad-engynn) !------------------------! ! Hartree energy ! !------------------------! engyhar=0.5d0*(engyvcl-engyen) !------------------------! ! Coulomb energy ! !------------------------! engycl=engynn+engyen+engyhar !-------------------------! ! exchange energy ! !-------------------------! if ((xctype(1) < 0).or.(task == 5)) then ! exact exchange for OEP-EXX or Hartree-Fock on last self-consistent loop if (tlast) then call exxengy ! mix exact and DFT exchange energies for hybrid functionals if (hybrid) then engyx=engyx*hybridc engyx=engyx+rfinp(rhomt,rhoir,exmt,exir) end if else engyx=0.d0 end if else ! exchange energy from the density engyx=rfinp(rhomt,rhoir,exmt,exir) end if !----------------------------! ! correlation energy ! !----------------------------! if ((task == 5).and.(.not.hybrid)) then ! zero correlation energy for pure Hartree-Fock engyc=0.d0 else ! correlation energy from the density engyc=rfinp(rhomt,rhoir,ecmt,ecir) end if !----------------------! ! DFT+U energy ! !----------------------! engydu=0.d0 if (dftu /= 0) then do idu=1,ndftu is=isldu(1,idu) do ia=1,natoms(is) engydu=engydu+engyadu(ia,idu) end do end do end if !----------------------------! ! sum of eigenvalues ! !----------------------------! ! core eigenvalues evalsum=0.d0 do ias=1,natmtot is=idxis(ias) do ist=1,nstsp(is) if (spcore(ist,is)) evalsum=evalsum+occcr(ist,ias)*evalcr(ist,ias) end do end do ! valence eigenvalues do ik=1,nkpt evalsum=evalsum+wkpt(ik)*sum(occsv(1:nstsv,ik)*evalsv(1:nstsv,ik)) end do !------------------------! ! kinetic energy ! !------------------------! ! core electron kinetic energy call energykncr ! total electron kinetic energy if (task == 5) then ! Hartree-Fock case engykn=engykncr ! kinetic energy from valence states allocate(evecsv(nstsv,nstsv),kmat(nstsv,nstsv),c(nstsv,nstsv)) do ik=1,nkpt w=wkpt(ik) call getevecsv(filext,ik,vkl(:,ik),evecsv) call getkmat(ik,kmat) call zgemm('N','N',nstsv,nstsv,nstsv,zone,kmat,nstsv,evecsv,nstsv,zzero,c, & nstsv) do ist=1,nstsv z1=zdotc(nstsv,evecsv(:,ist),1,c(:,ist),1) engykn=engykn+w*occsv(ist,ik)*dble(z1) end do end do deallocate(evecsv,kmat,c) else ! Kohn-Sham case allocate(rfmt(npmtmax,natmtot)) ! remove magnetic field contribution sm=0.d0 do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call rfsht(nrcmt(is),nrcmti(is),bsmt(:,ias,idm),rfmt(:,ias)) end do call rfmtctof(rfmt) sm=sm+rfinp(magmt(:,:,idm),magir(:,idm),rfmt,bsir(:,idm)) end do ! remove fixed tensor moment potential matrix contribution if (ftmtype /= 0) then n2=(lmmaxdm*nspinor)**2 do ias=1,natmtot z1=zdotc(n2,dmatmt(:,:,:,:,ias),1,vmftm(:,:,:,:,ias),1) sm=sm+dble(z1) end do end if engykn=evalsum-engyvcl-engyvxc-sm deallocate(rfmt) end if ! remove vector potential energy term if required if (tafield) then engykn=engykn+(0.5d0/solsc)*dot_product(afieldc(:),jtot(:)) end if ! remove spin-dependent vector potential energy term if required if (tafsp.and.tlast) call energyafsp !-------------------------------! ! entropic contribution ! !-------------------------------! entrpy=0.d0 engyts=0.d0 ! non-zero only for the Fermi-Dirac smearing function if (stype == 3) then sm=0.d0 do ik=1,nkpt w=wkpt(ik) do ist=1,nstsv f=occsv(ist,ik)/occmax if ((f > 0.d0).and.(f < 1.d0)) then sm=sm+w*(f*log(f)+(1.d0-f)*log(1.d0-f)) end if end do end do ! entropy entrpy=-occmax*kboltz*sm ! contribution to free energy engyts=-swidth*entrpy/kboltz end if !----------------------! ! total energy ! !----------------------! engytot=engykn+0.5d0*engyvcl+engymad+engyx+engyc+engyts ! add the DFT+U correction if required if (dftu /= 0) engytot=engytot+engydu ! write total energy to test file call writetest(0,'total energy',tol=1.d-5,rv=engytot) end subroutine !EOC elk-10.4.5/src/PaxHeaders/wfplot.f900000644000000000000000000000013214760372376014073 xustar0030 mtime=1740764414.605360645 30 atime=1740764413.335354051 30 ctime=1740764414.605360645 elk-10.4.5/src/wfplot.f900000644002504400250440000000560214760372376016620 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wfplot use modmain use modmpi use modomp implicit none ! local variables integer ik,ist real(8) x,t1 ! external functions real(8), external :: sdelta ! initialise universal variables call init0 call init1 ! read the density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! set the occupation numbers if ((task == 61).or.(task == 62).or.(task == 63)) then ! plot of wavefunction modulus squared ik=kstlist(1,1) ist=kstlist(2,1) if ((ik < 1).or.(ik > nkpt)) then write(*,*) write(*,'("Error(wfplot): k-point out of range : ",I8)') ik write(*,*) stop end if if ((ist < 1).or.(ist > nstsv)) then write(*,*) write(*,'("Error(wfplot): state out of range : ",I8)') ist write(*,*) stop end if ! select a particular wavefunction using its occupancy occsv(:,:)=0.d0 occsv(ist,ik)=1.d0/wkpt(ik) ! no symmetrisation required nsymcrys=1 else ! plotting an STM image by setting occupation numbers to be a delta function at ! the Fermi energy t1=1.d0/swidth do ik=1,nkpt ! get the eigenvalues from file call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) do ist=1,nstsv x=(efermi-evalsv(ist,ik))*t1 occsv(ist,ik)=occmax*wkpt(ik)*sdelta(stype,x)*t1 end do end do end if ! compute the valence charge density with the new occupation numbers call rhomagv ! write the wavefunction modulus squared plot to file if (mp_mpi) then select case(task) case(61) open(50,file='WF1D.OUT',form='FORMATTED') open(51,file='WFLINES.OUT',form='FORMATTED') call plot1d(50,51,1,rhomt,rhoir) close(50) close(51) write(*,*) write(*,'("Info(wfplot):")') write(*,'(" 1D wavefunction modulus squared written to WF1D.OUT")') write(*,'(" vertex location lines written to WFLINES.OUT")') case(62) open(50,file='WF2D.OUT',form='FORMATTED') call plot2d(.false.,50,1,rhomt,rhoir) close(50) write(*,*) write(*,'("Info(wfplot):")') write(*,'(" 2D wavefunction modulus squared written to WF2D.OUT")') case(162) open(50,file='STM2D.OUT',form='FORMATTED') call plot2d(.false.,50,1,rhomt,rhoir) close(50) write(*,*) write(*,'("Info(wfplot):")') write(*,'(" 2D STM image written to STM2D.OUT")') case(63) open(50,file='WF3D.OUT',form='FORMATTED') call plot3d(50,1,rhomt,rhoir) close(50) write(*,*) write(*,'("Info(wfplot):")') write(*,'(" 3D wavefunction modulus squared written to WF3D.OUT")') end select if (task /= 162) then write(*,'(" for k-point ",I8," and state ",I6)') kstlist(1,1),kstlist(2,1) end if end if end subroutine elk-10.4.5/src/PaxHeaders/oepvcl.f900000644000000000000000000000013014760372376014046 xustar0029 mtime=1740764414.60636065 30 atime=1740764413.337354062 29 ctime=1740764414.60636065 elk-10.4.5/src/oepvcl.f900000644002504400250440000000221714760372376016574 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine oepvcl(vclcv,vclvv) use modmain use modmpi use modomp implicit none ! arguments complex(8), intent(out) :: vclcv(ncrmax,natmtot,nstsv,nkpt) complex(8), intent(out) :: vclvv(nstsv,nstsv,nkpt) ! local variables integer ik,ncv,nvv integer lp,nthd call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(oepvcl_) write(*,'("Info(oepvcl): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(oepvcl_) call oepvclk(ik,vclcv(:,:,:,ik),vclvv(:,:,ik)) end do !$OMP END PARALLEL DO call freethd(nthd) ! broadcast matrix elements to all other processes ncv=ncrmax*natmtot*nstsv nvv=nstsv*nstsv do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(vclcv(:,:,:,ik),ncv,mpi_double_complex,lp,mpicom,ierror) call mpi_bcast(vclvv(:,:,ik),nvv,mpi_double_complex,lp,mpicom,ierror) end do end subroutine elk-10.4.5/src/PaxHeaders/oepvclk.f900000644000000000000000000000013014760372376014221 xustar0029 mtime=1740764414.60836066 30 atime=1740764413.339354072 29 ctime=1740764414.60836066 elk-10.4.5/src/oepvclk.f900000644002504400250440000002335614760372376016756 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine oepvclk(ikp,vclcv,vclvv) use modmain implicit none ! arguments integer, intent(in) :: ikp complex(8), intent(out) :: vclcv(ncrmax,natmtot,nstsv) complex(8), intent(out) :: vclvv(nstsv,nstsv) ! local variables integer ik,jk,nst,ist1,ist2,ist3 integer is,ia,ias,nrc,nrci,npc integer iv(3),ig,iq,ic,jc,m1,m2 real(8) vc(3) complex(8) z1 ! automatic arrays integer idx(nstsv) ! allocatable arrays real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqrmt(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: wfcr1(:,:),wfcr2(:,:) complex(4), allocatable :: crhomt1(:,:,:),crhomt2(:,:),crhoir1(:,:) complex(4), allocatable :: cvclmt(:,:),cvclir(:) ! external functions complex(8), external :: zcfinp,zcfmtinp ! allocate local arrays allocate(vgqc(3,ngvc),gqc(ngvc),gclgq(ngvc)) allocate(jlgqrmt(0:lnpsd,ngvc,nspecies)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(ylmgq(lmmaxo,ngvc),sfacgq(ngvc,natmtot)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(wfcr1(npcmtmax,2),wfcr2(npcmtmax,2)) allocate(crhomt1(npcmtmax,natmtot,nstsv),crhoir1(ngtc,nstsv)) allocate(crhomt2(npcmtmax,nstcr)) allocate(cvclmt(npcmtmax,natmtot),cvclir(ngtc)) ! zero the Coulomb matrix elements vclcv(:,:,:)=0.d0 vclvv(:,:)=0.d0 ! get the eigenvectors from file for input reduced k-point call getevecfv(filext,ikp,vkl(:,ikp),vgkl(:,:,:,ikp),evecfv) call getevecsv(filext,ikp,vkl(:,ikp),evecsv) ! find the matching coefficients call match(ngk(1,ikp),vgkc(:,:,1,ikp),gkc(:,1,ikp),sfacgk(:,:,1,ikp),apwalm) ! calculate the wavefunctions for all states of the input k-point call genwfsv_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ikp),igkig(:,1,ikp),& apwalm,evecfv,evecsv,wfmt1,ngtc,wfir1) ! loop over non-reduced k-point set do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! determine the q-vector iv(:)=ivk(:,ikp)-ivk(:,ik) iv(:)=modulo(iv(:),ngridk(:)) ! check if the q-point is in user-defined set iv(:)=iv(:)*ngridq(:) if (any(mod(iv(:),ngridk(:)) /= 0)) cycle iv(:)=iv(:)/ngridk(:) iq=ivqiq(iv(1),iv(2),iv(3)) vc(:)=vkc(:,ikp)-vkc(:,ik) do ig=1,ngvc ! determine the G+q-vectors vgqc(1:3,ig)=vgc(1:3,ig)+vc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! structure factors for G+q call gensfacgp(ngvc,vgqc,ngvc,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngvc,gqc,gclgq) ! compute the required spherical Bessel functions call genjlgprmt(lnpsd,ngvc,gqc,ngvc,jlgqrmt) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! get the eigenvectors from file for non-reduced k-points call getevecfv(filext,0,vkl(:,ik),vgkl(:,:,1,ik),evecfv) call getevecsv(filext,0,vkl(:,ik),evecsv) ! count and index occupied states nst=0 do ist3=1,nstsv if (evalsv(ist3,jk) > efermi) cycle nst=nst+1 idx(nst)=ist3 end do ! calculate the wavefunctions for occupied states call genwfsv_sp(.false.,.false.,nst,idx,ngdgc,igfc,ngk(1,ik),igkig(:,1,ik), & apwalm,evecfv,evecsv,wfmt2,ngtc,wfir2) do ist3=1,nst ! compute the complex overlap densities for all valence-valence states do ist1=1,nstsv call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist3),wfir2(:,:,ist3), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt1(:,:,ist1),crhoir1(:,ist1)) end do ! compute the complex overlap densities for all valence-core states jc=0 do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do ist1=1,nstsp(is) if (spcore(ist1,is)) then do m1=-ksp(ist1,is),ksp(ist1,is)-1 jc=jc+1 ! generate the core wavefunction in spherical coordinates (pass in m-1/2) call wavefcr(.false.,lradstp,is,ia,ist1,m1,npcmtmax,wfcr1) if (spinpol) then call crho2(npc,wfmt2(:,ias,1,ist3),wfmt2(:,ias,2,ist3),wfcr1, & wfcr1(:,2),crhomt2(:,jc)) else call crho1(npc,wfmt2(:,ias,1,ist3),wfcr1,crhomt2(:,jc)) end if ! convert to spherical harmonics call cfshtip(nrc,nrci,crhomt2(:,jc)) end do end if end do end do end do do ist2=1,nstsv if (evalsv(ist2,ikp) > efermi) then ! calculate the Coulomb potential call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax, & crhomt1(:,:,ist2),cvclmt) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gqc, & gclgq,ngvc,jlgqrmt,ylmgq,sfacgq,crhoir1(:,ist2),npcmtmax,cvclmt,cvclir) cvclir(:)=cvclir(:)*cfrc(:) !----------------------------------------------! ! valence-valence-valence contribution ! !----------------------------------------------! do ist1=1,nstsv if (evalsv(ist1,ikp) < efermi) then z1=zcfinp(crhomt1(:,:,ist1),crhoir1(:,ist1),cvclmt,cvclir) vclvv(ist1,ist2)=vclvv(ist1,ist2)-wqptnr*z1 end if end do !-------------------------------------------! ! core-valence-valence contribution ! !-------------------------------------------! jc=0 do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) do ia=1,natoms(is) ias=idxas(ia,is) ic=0 do ist1=1,nstsp(is) if (spcore(ist1,is)) then do m1=-ksp(ist1,is),ksp(ist1,is)-1 ic=ic+1 jc=jc+1 z1=zcfmtinp(nrc,nrci,wr2cmt(:,is),crhomt2(:,jc),cvclmt(:,ias)) vclcv(ic,ias,ist2)=vclcv(ic,ias,ist2)-wqptnr*z1 end do ! end loop over ist1 end if end do ! end loops over atoms and species end do end do ! end loop over ist2 end if end do ! end loop over ist3 end do ! end loop over non-reduced k-point set end do ! begin loops over atoms and species do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do ist3=1,nstsp(is) if (spcore(ist3,is)) then do m1=-ksp(ist3,is),ksp(ist3,is)-1 ! generate the core wavefunction in spherical coordinates (pass in m-1/2) call wavefcr(.false.,lradstp,is,ia,ist3,m1,npcmtmax,wfcr1) ! compute the complex overlap densities for the core-valence states do ist1=1,nstsv if (spinpol) then call crho2(npc,wfcr1,wfcr1(:,2),wfmt1(:,ias,1,ist1), & wfmt1(:,ias,2,ist1),crhomt1(:,ias,ist1)) else call crho1(npc,wfcr1,wfmt1(:,ias,1,ist1),crhomt1(:,ias,ist1)) end if call cfshtip(nrc,nrci,crhomt1(:,ias,ist1)) end do ! compute the complex overlap densities for the core-core states ic=0 do ist1=1,nstsp(is) if (spcore(ist1,is)) then do m2=-ksp(ist1,is),ksp(ist1,is)-1 ic=ic+1 call wavefcr(.false.,lradstp,is,ia,ist1,m2,npcmtmax,wfcr2) call crho2(npc,wfcr1,wfcr1(:,2),wfcr2,wfcr2(:,2),crhomt2(:,ic)) call cfshtip(nrc,nrci,crhomt2(:,ic)) end do end if end do do ist2=1,nstsv if (evalsv(ist2,ikp) > efermi) then ! calculate the Coulomb potential call cpotclmt(nrc,nrci,nrcmtmax,rlcmt(:,:,is),wprcmt(:,:,is), & crhomt1(:,ias,ist2),cvclmt) !-------------------------------------------! ! valence-core-valence contribution ! !-------------------------------------------! do ist1=1,nstsv if (evalsv(ist1,ikp) < efermi) then z1=zcfmtinp(nrc,nrci,wr2cmt(:,is),crhomt1(:,ias,ist1),cvclmt) vclvv(ist1,ist2)=vclvv(ist1,ist2)-z1 end if end do !----------------------------------------! ! core-core-valence contribution ! !----------------------------------------! ic=0 do ist1=1,nstsp(is) if (spcore(ist1,is)) then do m2=-ksp(ist1,is),ksp(ist1,is)-1 ic=ic+1 z1=zcfmtinp(nrc,nrci,wr2cmt(:,is),crhomt2(:,ic),cvclmt) vclcv(ic,ias,ist2)=vclcv(ic,ias,ist2)-z1 end do ! end loop over ist1 end if end do ! end loop over ist2 end if end do ! end loops over ist3 and m1 end do end if end do ! end loops over atoms and species end do end do deallocate(vgqc,gqc,gclgq,jlgqrmt) deallocate(apwalm,evecfv,evecsv,ylmgq,sfacgq) deallocate(wfmt1,wfir1,wfmt2,wfir2,wfcr1,wfcr2) deallocate(crhomt1,crhomt2,crhoir1) deallocate(cvclmt,cvclir) return contains pure subroutine crho1(n,wf1,wf2,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf1(n),wf2(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf1(1:n))*wf2(1:n) end subroutine pure subroutine crho2(n,wf11,wf12,wf21,wf22,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf11(n),wf12(n),wf21(n),wf22(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf11(1:n))*wf21(1:n)+conjg(wf12(1:n))*wf22(1:n) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/polar.f900000644000000000000000000000013214760372376013675 xustar0030 mtime=1740764414.609360665 30 atime=1740764413.341354082 30 ctime=1740764414.609360665 elk-10.4.5/src/polar.f900000644002504400250440000000502414760372376016420 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: polar ! !INTERFACE: subroutine polar(pvl) ! !USES: use modmain use modmpi use modomp ! !INPUT/OUTPUT PARAMETERS: ! pvl : polarisation vector modulo $2\pi$ (out,real(8)) ! !DESCRIPTION: ! Calculates the polarisation vector modulo $2\pi$ in lattice coordinates ! using the formula of R. D. King-Smith and David Vanderbilt [Phys. Rev. B ! {\bf 47}, 1651(R) (1993)], namely ! $$ P_l=\sum_{\bf k}{\rm Im}\ln\det\left(\langle ! u_{i{\bf k}+\Delta{\bf k}_l}|u_{j{\bf k}}\rangle\right),$$ ! where $\Delta{\bf k}_l=(1/n_l){\bf B}_l$ and ${\bf B}_l$ is a reciprocal ! lattice vector. The number of points $n_l$ is equal to that of the original ! $k$-point grid in direction of ${\bf B}_l$, multiplied by {\tt nskpolar}. ! See also the routines {\tt polark} and {\tt bornechg}. ! ! !REVISION HISTORY: ! Created May 2020 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(out) :: pvl(3) ! local variables integer ik,l,nthd real(8) vc(3),vgqc(3),gqc,pl ! allocatable arrays real(8), allocatable :: jlgqr(:,:) complex(8), allocatable :: ylmgq(:),sfacgq(:),expqmt(:,:) ! allocate local arrays allocate(jlgqr(njcmax,nspecies)) allocate(ylmgq(lmmaxo),sfacgq(natmtot)) allocate(expqmt(npcmtmax,natmtot)) maxscl=1 ! loop over reciprocal lattice vectors do l=1,3 ! create fine k-point grid in direction l ngridk(:)=ngridk0(:) ngridk(l)=nkspolar*ngridk(l) ! run one loop of the ground-state calculation call gndstate ! difference between adjacent k-vectors in this reciprocal lattice direction vc(:)=bvec(:,l)/dble(ngridk(l)) ! calculate the phase factor function exp(iq.r) call gengqf(1,vc,vgqc,gqc,jlgqr,ylmgq,sfacgq) call genexpmt(1,jlgqr,ylmgq,1,sfacgq,expqmt) pl=0.d0 ! parallel loop over non-reduced k-points call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP REDUCTION(+:pl) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call polark(ik,l,expqmt,pl) end do !$OMP END PARALLEL DO call freethd(nthd) ! add polarisation from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,pl,1,mpi_double_precision,mpi_sum,mpicom, & ierror) end if pvl(l)=pl end do ! restore original input parameters ngridk(:)=ngridk0(:) maxscl=maxscl0 deallocate(jlgqr,ylmgq,sfacgq,expqmt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/dbxcplot.f900000644000000000000000000000013014760372376014375 xustar0029 mtime=1740764414.61036067 30 atime=1740764413.343354093 29 ctime=1740764414.61036067 elk-10.4.5/src/dbxcplot.f900000644002504400250440000000416114760372376017123 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dbxcplot use modmain implicit none ! local variables integer idm,is,ias,np ! allocatable arrays real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) real(8), allocatable :: rfmt(:,:),rfir(:) real(8), allocatable :: grfmt(:,:,:),grfir(:,:) ! initialise universal variables call init0 if (.not.spinpol) then write(*,*) write(*,'("Error(dbxcplot): spin-unpolarised magnetic field is zero")') write(*,*) stop end if ! read magnetisation from file call readstate allocate(rvfmt(npmtmax,natmtot,3),rvfir(ngtot,3)) allocate(rfmt(npmtmax,natmtot),rfir(ngtot)) allocate(grfmt(npmtmax,natmtot,3),grfir(ngtot,3)) if (ncmag) then ! non-collinear rvfmt(:,:,:)=bxcmt(:,:,:) rvfir(:,:)=bxcir(:,:) else ! collinear rvfmt(:,:,1:2)=0.d0 rvfir(:,1:2)=0.d0 rvfmt(:,:,3)=bxcmt(:,:,1) rvfir(:,3)=bxcir(:,1) end if rfmt(:,:)=0.d0 rfir(:)=0.d0 do idm=1,3 call gradrf(rvfmt(:,:,idm),rvfir(:,idm),grfmt,grfir) do ias=1,natmtot is=idxis(ias) np=npmt(is) rfmt(1:np,ias)=rfmt(1:np,ias)+grfmt(1:np,ias,idm) end do rfir(:)=rfir(:)+grfir(:,idm) end do select case(task) case(91) open(50,file='DBXC1D.OUT',form='FORMATTED') open(51,file='DBXCLINES.OUT',form='FORMATTED') call plot1d(50,51,1,rfmt,rfir) close(50) close(51) write(*,*) write(*,'("Info(dbxcplot):")') write(*,'(" 1D divergence of exchange-correlation field written to & &DBXC1D.OUT")') write(*,'(" vertex location lines written to DBXCLINES.OUT")') case(92) open(50,file='DBXC2D.OUT',form='FORMATTED') call plot2d(.false.,50,1,rfmt,rfir) close(50) write(*,'("Info(dbxcplot):")') write(*,'(" 2D divergence of exchange-correlation field written to & &DBXC2D.OUT")') case(93) open(50,file='DBXC3D.OUT',form='FORMATTED') call plot3d(50,1,rfmt,rfir) close(50) write(*,'("Info(dbxcplot):")') write(*,'(" 3D divergence of exchange-correlation field written to & &DBXC3D.OUT")') end select deallocate(rvfmt,rvfir,rfmt,rfir,grfmt,grfir) end subroutine elk-10.4.5/src/PaxHeaders/sbesseldm.f900000644000000000000000000000013214760372376014541 xustar0030 mtime=1740764414.611360676 30 atime=1740764413.345354103 30 ctime=1740764414.611360676 elk-10.4.5/src/sbesseldm.f900000644002504400250440000000603014760372376017262 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sbesseldm ! !INTERFACE: subroutine sbesseldm(m,lmax,x,djl) ! !INPUT/OUTPUT PARAMETERS: ! m : order of derivatve (in,integer) ! lmax : maximum order of Bessel function (in,integer) ! x : real argument (in,real) ! djl : array of returned values (out,real(0:lmax)) ! !DESCRIPTION: ! Computes the $m$th derivative of the spherical Bessel function of the first ! kind, $j_l(x)$, for argument $x$ and $l=0,1,\ldots,l_{\rm max}$. For ! $x\ge 1$ this is done by repeatedly using the relations ! \begin{align*} ! \frac{d}{dx}j_l(x)&=\frac{l}{x}j_l(x)-j_{l+1}(x) \\ ! j_{l+1}(x)&=\frac{2l+1}{x}j_l(x)-j_{l-1}(x). ! \end{align*} ! While for $x<1$ the series expansion of the Bessel function is used ! $$ \frac{d^m}{dx^m}j_l(x)=\sum_{i=0}^{\infty} ! \frac{(2i+l)!}{(-2)^ii!(2i+l-m)!(2i+2l+1)!!}x^{2i+l-m}. $$ ! This procedure is numerically stable and accurate to near machine precision ! for $l\le 30$ and $m\le 6$. ! ! !REVISION HISTORY: ! Created March 2003 (JKD) ! Modified to return an array of values, October 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: m,lmax real(8), intent(in) :: x real(8), intent(out) :: djl(0:lmax) ! local variables integer, parameter :: maxm=6,maxns=20 integer i,j,l,i0 real(8) t1,sm,x2 ! automatic arrays integer a(0:maxm+1),a1(0:maxm+1) integer b(0:maxm+1),b1(0:maxm+1) real(8) jl(0:lmax+1) ! external functions real(8), external :: factn,factn2,factr if (m == 0) then call sbessel(lmax,x,djl) return end if if ((m < 0).or.(m > maxm)) then write(*,*) write(*,'("Error(sbesseldm): m out of range : ",I8)') m write(*,*) stop end if if ((lmax < 0).or.(lmax > 30)) then write(*,*) write(*,'("Error(sbesseldm): lmax out of range : ",I8)') lmax write(*,*) stop end if if ((x < 0.d0).or.(x > 1.d5)) then write(*,*) write(*,'("Error(sbesseldm): x out of range : ",G18.10)') x write(*,*) stop end if if (x > 1.d0) then call sbessel(lmax+1,x,jl) do l=0,lmax a(1:m+1)=0 a(0)=1 a1(0:m+1)=0 do i=1,m b(0)=0 b1(0)=0 do j=0,i b(j+1)=a(j)*(l-j) b1(j+1)=-a1(j)*(j+l+2) end do do j=0,i b1(j)=b1(j)-a(j) b(j)=b(j)+a1(j) end do a(0:i+1)=b(0:i+1) a1(0:i+1)=b1(0:i+1) end do t1=1.d0 sm=dble(a(0))*jl(l)+dble(a1(0))*jl(l+1) do i=1,m+1 t1=t1*x sm=sm+(dble(a(i))*jl(l)+dble(a1(i))*jl(l+1))/t1 end do djl(l)=sm end do else x2=x**2 do l=0,lmax i0=max((m-l+1)/2,0) j=2*i0+l-m if (j == 0) then t1=1.d0 else t1=x**j end if t1=factr(j+m,j)*t1/(factn(i0)*factn2(j+l+m+1)*dble((-2)**i0)) sm=t1 do i=i0+1,maxns j=2*i+l t1=-t1*dble((j-1)*j)*x2/dble((j-l)*(j-m-1)*(j-m)*(j+l+1)) if (abs(t1) <= 1.d-40) exit sm=sm+t1 end do djl(l)=sm end do end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/writehmlbse.f900000644000000000000000000000013214760372376015105 xustar0030 mtime=1740764414.612360681 30 atime=1740764413.346354108 30 ctime=1740764414.612360681 elk-10.4.5/src/writehmlbse.f900000644002504400250440000000524514760372376017635 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writehmlbse use modmain use modmpi ! sets up the BSE matrix and writes it to file implicit none ! local variables integer ik,jk,ist,jst integer a,b,i,j,m,n real(8) t1 ! initialise global variables call init0 call init1 call init2 call init3 ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! check if system is metallic t1=minval(abs(0.5d0-occsv(:,:)/occmax)) if (abs(t1-0.5d0) > 0.01d0) then write(*,*) write(*,'("Warning(writehmlbse): system is metallic, the BSE may fail")') write(*,'("Try using a different vkloff or reducing swidth")') end if ! generate the BSE state index arrays call genidxbse if (allocated(hmlbse)) deallocate(hmlbse) allocate(hmlbse(nmbse,nmbse)) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) if (mp_mpi) then write(*,*) write(*,'("Info(writehmlbse): setting up BSE Hamiltonian matrix")') end if ! zero the BSE Hamiltonian hmlbse(:,:)=0.d0 ! compute diagonal matrix elements do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) do i=1,nvbse ist=istbse(i,ik) do j=1,ncbse jst=jstbse(j,ik) a=ijkbse(i,j,ik) hmlbse(a,a)=evalsv(jst,jk)-evalsv(ist,jk) if (bsefull) then b=a+nbbse hmlbse(b,b)=-hmlbse(a,a) end if end do end do end do ! add the exchange matrix elements if (hxbse) call hmlxbse ! add the direct matrix elements if (hdbse) call hmldbse ! add matrices from all processes and redistribute if (np_mpi > 1) then ! ensure that the number of elements transmitted by MPI is not larger than the ! maximum packet size (assumed to be 1024³ bytes) m=67108864/nmbse do b=1,nmbse,m n=min(nmbse-b+1,m) n=nmbse*n call mpi_allreduce(mpi_in_place,hmlbse(1,b),n,mpi_double_complex,mpi_sum, & mpicom,ierror) end do end if ! write the BSE matrix to HMLBSE.OUT if (mp_mpi) then open(140,file='HMLBSE.OUT',form='UNFORMATTED',action='WRITE') write(140) nmbse write(140) hmlbse close(140) write(*,*) write(*,'("Info(writehmlbse): BSE Hamiltonian matrix written to HMLBSE.OUT")') end if ! deallocate global BSE arrays deallocate(istbse,jstbse,ijkbse,hmlbse) end subroutine elk-10.4.5/src/PaxHeaders/dielectric_bse.f900000644000000000000000000000013214760372376015520 xustar0030 mtime=1740764414.613360686 30 atime=1740764413.348354119 30 ctime=1740764414.613360686 elk-10.4.5/src/dielectric_bse.f900000644002504400250440000000740614760372376020251 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dielectric_bse use modmain use modomp use modtest implicit none ! local variables integer a1,a2,ik1,jk1 integer i1,j1,ist1,jst1 integer iw,ioc,i,j,nthd integer ios,nmbse_ real(8) e,eji,t1,t2 complex(8) eta,z1 character(256) fname ! allocatable arrays real(8), allocatable :: w(:) complex(8), allocatable :: pmat(:,:,:),sigma(:,:,:),zv(:,:) ! initialise global variables call init0 call init1 ! read Fermi energy from a file call readfermi ! get the eigenvalues from file do ik1=1,nkpt call getevalsv(filext,ik1,vkl(:,ik1),evalsv(:,ik1)) end do ! generate the BSE state index arrays call genidxbse ! allocate global BSE arrays if (allocated(evalbse)) deallocate(evalbse) allocate(evalbse(nmbse)) if (allocated(hmlbse)) deallocate(hmlbse) allocate(hmlbse(nmbse,nmbse)) ! read in the BSE eigenvectors and eigenvalues open(140,file='EVBSE.OUT',form='UNFORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(dielectric_bse): error opening EVBSE.OUT")') write(*,*) stop end if read(140) nmbse_ if (nmbse /= nmbse_) then write(*,*) write(*,'("Error(dielectric_bse): differing nmbse")') write(*,'(" current : ",I6)') nmbse write(*,'(" EVBSE.OUT : ",I6)') nmbse_ stop end if read(140) evalbse read(140) hmlbse close(140) ! set up the frequency grid (starting from zero) allocate(w(nwplot)) t1=wplot(2)/dble(nwplot) do iw=1,nwplot w(iw)=t1*dble(iw-1) end do ! i divided by the complex relaxation time eta=cmplx(0.d0,swidth,8) allocate(pmat(nstsv,nstsv,3)) allocate(sigma(3,3,nwplot)) allocate(zv(3,nmbse)) sigma(:,:,:)=0.d0 zv(:,:)=0.d0 call holdthd(nmbse,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ik1,jk1,a1,a2,e,i1,j1) & !$OMP PRIVATE(ist1,jst1,eji,z1,i,j) & !$OMP REDUCTION(+:sigma) & !$OMP NUM_THREADS(nthd) ! loop over non-reduced k-points do ik1=1,nkptnr ! equivalent reduced k-point jk1=ivkik(ivk(1,ik1),ivk(2,ik1),ivk(3,ik1)) ! read the momentum matrix elements from file !$OMP SINGLE call getpmat(vkl(:,ik1),pmat) !$OMP END SINGLE !$OMP DO SCHEDULE(DYNAMIC) do a2=1,nmbse e=evalbse(a2) do i1=1,nvbse ist1=istbse(i1,ik1) do j1=1,ncbse jst1=jstbse(j1,ik1) a1=ijkbse(i1,j1,ik1) eji=evalsv(jst1,jk1)-evalsv(ist1,jk1) z1=(e/eji)*hmlbse(a1,a2) zv(1:3,a2)=zv(1:3,a2)+z1*pmat(ist1,jst1,1:3) end do end do end do !$OMP END DO end do !$OMP DO SCHEDULE(DYNAMIC) do a2=1,nmbse e=evalbse(a2) if (abs(e) > 1.d-8) then do i=1,3 do j=1,3 z1=zv(i,a2)*conjg(zv(j,a2))/e sigma(i,j,:)=sigma(i,j,:)+z1/(w(:)-e+eta)+conjg(z1)/(w(:)+e+eta) end do end do end if end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) z1=zi*occmax*wkptnr/omega sigma(:,:,:)=z1*sigma(:,:,:) ! loop over tensor components do ioc=1,noptcomp i=optcomp(1,ioc) j=optcomp(2,ioc) t1=0.d0 if (i == j) t1=1.d0 write(fname,'("EPSILON_BSE_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') do iw=1,nwplot t2=t1-fourpi*aimag(sigma(i,j,iw)/(w(iw)+eta)) write(50,'(2G18.10)') w(iw),t2 end do write(50,*) do iw=1,nwplot t2=fourpi*dble(sigma(i,j,iw)/(w(iw)+eta)) write(50,'(2G18.10)') w(iw),t2 end do close(50) end do write(*,*) write(*,'("Info(dielectric_bse):")') write(*,'(" dielectric tensor written to EPSILON_BSE_ij.OUT")') write(*,'(" for components")') do ioc=1,noptcomp write(*,'(" i = ",I1,", j = ",I1)') optcomp(1:2,ioc) end do ! write sigma to test file call writetest(187,'BSE optical conductivity',nv=nwplot,tol=1.d-3,zva=sigma) deallocate(w,pmat,sigma,zv) ! deallocate global BSE arrays deallocate(evalbse,hmlbse) end subroutine elk-10.4.5/src/PaxHeaders/vecplot.f900000644000000000000000000000013214760372376014234 xustar0030 mtime=1740764414.614360691 30 atime=1740764413.350354129 30 ctime=1740764414.614360691 elk-10.4.5/src/vecplot.f900000644002504400250440000001241514760372376016761 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: vecplot ! !INTERFACE: subroutine vecplot ! !DESCRIPTION: ! Outputs a 2D or 3D vector field for plotting. The vector field can be the ! magnetisation vector field, ${\bf m}$; the exchange-correlation magnetic ! field, ${\bf B}_{\rm xc}$; or the electric field ! ${\bf E}\equiv-\nabla V_{\rm C}$. The magnetisation is obtained from the ! spin density matrix, $\rho_{\alpha\beta}$, by solving ! $$ \rho_{\alpha\beta}({\bf r})=\frac{1}{2}\left(n({\bf r}) ! \delta_{\alpha\beta}+\sigma\cdot {\bf m}({\bf r})\right), $$ ! where $n\equiv\tr\rho_{\alpha\beta}$ is the total density. In the case of 2D ! plots, the magnetisation vectors are still 3D, but are in the coordinate ! system of the plane. ! ! !REVISION HISTORY: ! Created August 2004 (JKD) ! Included electric field plots, August 2006 (JKD) !EOP !BOC use modmain implicit none ! allocatable arrays real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) ! initialise universal variables call init0 if ((task == 72).or.(task == 73).or.(task == 82).or.(task == 83)) then if (.not.spinpol) then write(*,*) write(*,'("Error(vecplot): spin-unpolarised magnetisation/field is zero")') write(*,*) stop end if end if ! read magnetisation and exchange-correlation magnetic field from file call readstate allocate(rvfmt(npmtmax,natmtot,3),rvfir(ngtot,3)) select case(task) case(71,72,73) ! magnetisation if (ncmag) then ! non-collinear rvfmt(:,:,:)=magmt(:,:,:) rvfir(:,:)=magir(:,:) else ! collinear rvfmt(:,:,1:2)=0.d0 rvfir(:,1:2)=0.d0 rvfmt(:,:,3)=magmt(:,:,1) rvfir(:,3)=magir(:,1) end if case(81,82,83) ! exchange-correlation magnetic field if (ncmag) then ! non-collinear rvfmt(:,:,:)=bxcmt(:,:,:) rvfir(:,:)=bxcir(:,:) else ! collinear rvfmt(:,:,1:2)=0.d0 rvfir(:,1:2)=0.d0 rvfmt(:,:,3)=bxcmt(:,:,1) rvfir(:,3)=bxcir(:,1) end if case(141,142,143) ! electric field call gradrf(vclmt,vclir,rvfmt,rvfir) ! use the negative of the gradient rvfmt(:,:,:)=-rvfmt(:,:,:) rvfir(:,:)=-rvfir(:,:) case(151,152,153) if (.not.ncmag) then write(*,*) write(*,'("Error(vecplot): collinear m(r) x B_xc(r) is zero")') write(*,*) stop end if call rvfcross(magmt,magir,bxcmt,bxcir,rvfmt,rvfir) end select select case(task) case(71,81,141,151) if (task == 71) then open(50,file='MAG1D.OUT',form='FORMATTED') open(51,file='MAGLINES.OUT',form='FORMATTED') else if (task == 81) then open(50,file='BXC1D.OUT',form='FORMATTED') open(51,file='BXCLINES.OUT',form='FORMATTED') else if (task == 141) then open(50,file='EF1D.OUT',form='FORMATTED') open(51,file='EFLINES.OUT',form='FORMATTED') else open(50,file='MCBXC1D.OUT',form='FORMATTED') open(51,file='MCBXCLINES.OUT',form='FORMATTED') end if call plot1d(50,51,3,rvfmt,rvfir) close(50) write(*,*) write(*,'("Info(vecplot):")') if (task == 71) then write(*,'(" 1D magnetisation density written to MAG1D.OUT")') write(*,'(" vertex location lines written to MAGLINES.OUT")') else if (task == 81) then write(*,'(" 1D exchange-correlation field written to BXC1D.OUT")') write(*,'(" vertex location lines written to BXCLINES.OUT")') else if (task == 141) then write(*,'(" 1D electric field written to EF1D.OUT")') write(*,'(" vertex location lines written to EFLINES.OUT")') else write(*,'(" 1D m(r) x B_xc(r) written to MCBXC1D.OUT")') write(*,'(" vertex location lines written to MCBXCLINES.OUT")') end if case(72,82,142,152) if (task == 72) then open(50,file='MAG2D.OUT',form='FORMATTED') else if (task == 82) then open(50,file='BXC2D.OUT',form='FORMATTED') else if (task == 142) then open(50,file='EF2D.OUT',form='FORMATTED') else open(50,file='MCBXC2D.OUT',form='FORMATTED') end if call plot2d(.true.,50,3,rvfmt,rvfir) close(50) write(*,*) write(*,'("Info(vecplot):")') if (task == 72) then write(*,'(" 2D magnetisation density written to MAG2D.OUT")') else if (task == 82) then write(*,'(" 2D exchange-correlation field written to BXC2D.OUT")') else if (task == 142) then write(*,'(" 2D electric field written to EF2D.OUT")') else write(*,'(" 2D m(r) x B_xc(r) written to MCBXC2D.OUT")') end if write(*,'(" Note that the 3D vector field has been locally projected")') write(*,'(" onto the 2D plotting plane axes")') case(73,83,143,153) if (task == 73) then open(50,file='MAG3D.OUT',form='FORMATTED') else if (task == 83) then open(50,file='BXC3D.OUT',form='FORMATTED') else if (task == 143) then open(50,file='EF3D.OUT',form='FORMATTED') else open(50,file='MCBXC3D.OUT',form='FORMATTED') end if call plot3d(50,3,rvfmt,rvfir) close(50) write(*,*) write(*,'("Info(vecplot):")') if (task == 73) then write(*,'(" 3D magnetisation density written to MAG3D.OUT")') else if (task == 83) then write(*,'(" 3D exchange-correlation field written to BXC3D.OUT")') else if (task == 143) then write(*,'(" 3D electric field written to EF3D.OUT")') else write(*,'(" 3D m(r) x B_xc(r) written to MCBXC3D.OUT")') end if end select deallocate(rvfmt,rvfir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/nesting.f900000644000000000000000000000013214760372376014227 xustar0030 mtime=1740764414.615360697 30 atime=1740764413.351354134 30 ctime=1740764414.615360697 elk-10.4.5/src/nesting.f900000644002504400250440000000445114760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine nesting use modmain use modomp implicit none ! local variables integer iq,ik,jk,jkq,ivkq(3) integer ist,i1,i2,i3,nthd real(8) sm0,sm1,sm2,sm3 real(8) vl(3),vc(3),x,t1 ! allocatable arrays real(8), allocatable :: nq(:) ! external functions real(8), external :: sdelta ! initialise universal variables call init0 call init1 call init2 ! read Fermi energy from file call readfermi ! get the eigenvalues from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) end do allocate(nq(nqpt)) t1=1.d0/swidth sm0=0.d0 call holdthd(nqpt,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(sm1,sm2,sm3,ik,jk) & !$OMP PRIVATE(ivkq,jkq,ist,x) & !$OMP REDUCTION(+:sm0) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iq=1,nqpt !$OMP CRITICAL(nesting_) write(*,'("Info(nesting): ",I6," of ",I6," q-points")') iq,nqpt !$OMP END CRITICAL(nesting_) sm1=0.d0 do ik=1,nkptnr jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ivkq(:)=ivk(:,ik)+ivq(:,iq) ivkq(:)=mod(ivkq(:),ngridk(:)) jkq=ivkik(ivkq(1),ivkq(2),ivkq(3)) sm2=0.d0 do ist=1,nstsv x=(efermi-evalsv(ist,jk))*t1 sm2=sm2+sdelta(stype,x)*t1 end do sm3=0.d0 do ist=1,nstsv x=(efermi-evalsv(ist,jkq))*t1 sm3=sm3+sdelta(stype,x)*t1 end do sm1=sm1+sm2*sm3 end do nq(iq)=occmax*omegabz*wkptnr*sm1 sm0=sm0+omegabz*wqpt(iq)*nq(iq) end do !$OMP END PARALLEL DO call freethd(nthd) open(50,file='NEST3D.OUT',form='FORMATTED') write(50,'(3I6," : grid size")') ngridq(:) do i3=0,ngridq(3)-1 vl(3)=dble(i3)/dble(ngridq(3)) do i2=0,ngridq(2)-1 vl(2)=dble(i2)/dble(ngridq(2)) do i1=0,ngridq(1)-1 vl(1)=dble(i1)/dble(ngridq(1)) vc(:)=bvec(:,1)*vl(1)+bvec(:,2)*vl(2)+bvec(:,3)*vl(3) iq=ivqiq(i1,i2,i3) write(50,'(4G18.10)') vc(:),nq(iq) end do end do end do close(50) open(50,file='NESTING.OUT',form='FORMATTED') write(50,'(G18.10)') sm0 close(50) write(*,*) write(*,'("Info(nesting):")') write(*,'(" Nesting function N(q) written to NEST3D.OUT for plotting")') write(*,*) write(*,'(" Total integrated nesting per unit volume written to NESTING.OUT")') deallocate(nq) end subroutine elk-10.4.5/src/PaxHeaders/writeevbse.f900000644000000000000000000000013214760372376014737 xustar0030 mtime=1740764414.617360707 30 atime=1740764413.353354145 30 ctime=1740764414.617360707 elk-10.4.5/src/writeevbse.f900000644002504400250440000000436414760372376017470 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeevbse use modmain implicit none ! local variables integer ik,a integer ios,nmbse_ ! allocatable arrays complex(8), allocatable :: w(:) ! initialise global variables call init0 call init1 ! read Fermi energy from a file call readfermi ! get the eigenvalues from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) end do ! generate the BSE state index arrays call genidxbse ! allocate global BSE arrays if (allocated(evalbse)) deallocate(evalbse) allocate(evalbse(nmbse)) if (allocated(hmlbse)) deallocate(hmlbse) allocate(hmlbse(nmbse,nmbse)) ! read in BSE Hamiltonian matrix open(140,file='HMLBSE.OUT',form='UNFORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(writeevbse): error opening HMLBSE.OUT")') write(*,*) stop end if read(140) nmbse_ if (nmbse /= nmbse_) then write(*,*) write(*,'("Error(writeevbse): differing nmbse")') write(*,'(" current : ",I6)') nmbse write(*,'(" HMLBSE.OUT : ",I6)') nmbse_ write(*,*) stop end if read(140) hmlbse close(140) write(*,'("Info(writeevbse): diagonalising the BSE Hamiltonian matrix")') if (bsefull) then ! full non-Hermitian matrix allocate(w(nmbse)) call eveqnzg(nmbse,nmbse,hmlbse,w) evalbse(:)=dble(w(:)) else ! Hermitian block only call eveqnzh(nmbse,nmbse,hmlbse,evalbse) end if ! write the BSE eigenvectors and eigenvalues to file open(140,file='EVBSE.OUT',form='UNFORMATTED',action='WRITE') write(140) nmbse write(140) evalbse write(140) hmlbse close(140) ! write the BSE eigenvalues to file open(50,file='EIGVAL_BSE.OUT',form='FORMATTED',action='WRITE') write(50,'(I6," : nmbse")') nmbse if (bsefull) then do a=1,nmbse write(50,'(I6,2G18.10)') a,dble(w(a)),aimag(w(a)) end do deallocate(w) else do a=1,nmbse write(50,'(I6,G18.10)') a,evalbse(a) end do end if close(50) write(*,*) write(*,'("Info(writeevbse):")') write(*,'(" BSE eigenvectors and eigenvalues written to EVBSE.OUT")') write(*,'(" BSE eigenvalues written to EIGVAL_BSE.OUT")') ! deallocate global BSE arrays deallocate(evalbse,hmlbse) end subroutine elk-10.4.5/src/PaxHeaders/emdplot3d.f900000644000000000000000000000013114760372376014452 xustar0030 mtime=1740764414.618360712 29 atime=1740764413.35435415 30 ctime=1740764414.618360712 elk-10.4.5/src/emdplot3d.f900000644002504400250440000000202514760372376017174 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 D. Ernsting, S. Dugdale and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine emdplot3d(emds) use modmain use modpw use modomp implicit none ! arguments real(4), intent(in) :: emds(nhkmax,nkpt) ! local variables integer np,ip,nthd real(8) v1(3),t1 ! allocatable arrays real(8), allocatable :: vpl(:,:) ! external functions real(8), external :: rfhkintp ! total number of plot points np=np3d(1)*np3d(2)*np3d(3) ! generate the 3D plotting points allocate(vpl(3,np)) call plotpt3d(vpl) open(50,file='EMD3D.OUT',form='FORMATTED') write(50,'(3I6," : grid size")') np3d(:) call holdthd(np,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(t1,v1) & !$OMP NUM_THREADS(nthd) !$OMP DO ORDERED do ip=1,np t1=rfhkintp(vpl(:,ip),emds) call r3mv(bvec,vpl(:,ip),v1) !$OMP ORDERED write(50,'(4G18.10)') v1(:),t1 !$OMP END ORDERED end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) close(50) deallocate(vpl) end subroutine elk-10.4.5/src/PaxHeaders/emdplot2d.f900000644000000000000000000000013114760372376014451 xustar0030 mtime=1740764414.619360717 29 atime=1740764413.35635416 30 ctime=1740764414.619360717 elk-10.4.5/src/emdplot2d.f900000644002504400250440000000311314760372376017172 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 D. Ernsting, S. Dugdale and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine emdplot2d(emds) use modmain use modpw use modomp implicit none ! arguments real(4), intent(in) :: emds(nhkmax,nkpt) ! local variables integer nh(3),np,ip,n,i,nthd real(8) vpnl(3),v1(3),t1 ! allocatable arrays real(8), allocatable :: vpl(:,:),vppc(:,:) real(8), allocatable :: x(:),wx(:),f(:) ! external functions real(8), external :: rfhkintp ! allocate local arrays np=np2d(1)*np2d(2) allocate(vpl(3,np),vppc(2,np)) ! generate the 2D plotting points call plotpt2d(bvec,binv,vpnl,vpl,vppc) ! determine the number of integration points nh(:)=int(hkmax*sqrt(avec(1,:)**2+avec(2,:)**2+avec(3,:)**2)/pi)+1 n=2*maxval(nh(:)*ngridk(:)) allocate(x(n),wx(n)) do i=1,n t1=2.d0*dble(i-1)/dble(n-1)-1.d0 x(i)=t1*hkmax end do ! determine the weights for spline integration call wsplint(n,x,wx) open(50,file='EMD2D.OUT',form='FORMATTED') write(50,'(2I6," : grid size")') np2d(:) ! loop over plotting points in the 2D plane call holdthd(np,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(f,i,v1,t1) & !$OMP NUM_THREADS(nthd) allocate(f(n)) !$OMP DO ORDERED do ip=1,np ! integrate along normal to plane do i=1,n v1(:)=vpl(:,ip)+x(i)*vpnl(:) f(i)=rfhkintp(v1,emds) end do t1=dot_product(wx(:),f(:)) !$OMP ORDERED write(50,'(3G18.10)') vppc(1,ip),vppc(2,ip),t1 !$OMP END ORDERED end do !$OMP END DO deallocate(f) !$OMP END PARALLEL call freethd(nthd) close(50) deallocate(vpl,vppc,x,wx) end subroutine elk-10.4.5/src/PaxHeaders/emdplot1d.f900000644000000000000000000000013214760372376014451 xustar0030 mtime=1740764414.620360722 30 atime=1740764413.358354171 30 ctime=1740764414.620360722 elk-10.4.5/src/emdplot1d.f900000644002504400250440000000470614760372376017202 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 D. Ernsting, S. Dugdale and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine emdplot1d(emds) use modmain use modpw use modomp use modtest implicit none ! arguments real(4), intent(in) :: emds(nhkmax,nkpt) ! local variables integer nh(3),ip,n,i,j,nthd real(8) vl1(3),vl2(3),vl3(3) real(8) vc1(3),vc2(3),vc3(3),t1 ! allocatable arrays real(8), allocatable :: x(:),wx(:),f1(:),f2(:) ! external functions real(8), external :: rfhkintp ! generate the 1D plotting points: use only the first segment call plotpt1d(bvec,2,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) ! compute two vectors orthogonal to each other and the plotting vector; these ! are the directions to be used for integration vl1(:)=vvlp1d(:,2)-vvlp1d(:,1) call r3mv(bvec,vl1,vc1) t1=sqrt(vc1(1)**2+vc1(2)**2+vc1(3)**2) if (t1 < epslat) then write(*,*) write(*,'("Error(emdplot1d): zero length plotting vector")') write(*,*) stop end if vc1(:)=vc1(:)/t1 i=1 do j=2,3 if (abs(vc1(j)) < abs(vc1(i))) i=j end do vc2(:)=0.d0 vc2(i)=1.d0 t1=dot_product(vc1,vc2) vc2(:)=vc2(:)-t1*vc1(:) t1=sqrt(vc2(1)**2+vc2(2)**2+vc2(3)**2) vc2(:)=vc2(:)/t1 call r3cross(vc1,vc2,vc3) ! integration directions in lattice coordinates call r3mv(binv,vc2,vl2) call r3mv(binv,vc3,vl3) ! determine the number of integration points nh(:)=int(hkmax*sqrt(avec(1,:)**2+avec(2,:)**2+avec(3,:)**2)/pi)+1 n=2*maxval(nh(:)*ngridk(:)) allocate(x(n),wx(n)) do i=1,n t1=2.d0*dble(i-1)/dble(n-1)-1.d0 x(i)=t1*hkmax end do ! determine the weights for spline integration call wsplint(n,x,wx) open(50,file='EMD1D.OUT',form='FORMATTED') write(*,*) ! loop over plotting points along 1D line call holdthd(npp1d,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(f1,f2,i,j,vl1,t1) & !$OMP NUM_THREADS(nthd) allocate(f1(n),f2(n)) !$OMP DO ORDERED do ip=ip01d,npp1d do i=1,n do j=1,n vl1(:)=vplp1d(:,ip)+x(i)*vl2(:)+x(j)*vl3(:) f1(j)=rfhkintp(vl1,emds) end do f2(i)=dot_product(wx(:),f1(:)) end do t1=dot_product(wx(:),f2(:)) !$OMP ORDERED write(*,'("Info(emdplot1d): done ",I6," of ",I6," points")') ip,npp1d write(50,'(2G18.10)') dpp1d(ip),t1 flush(50) !$OMP END ORDERED ! write to test file if required if (test.and.(ip == 1)) then call writetest(171,'integrated EMD',nv=n,tol=1.d-4,rva=f2) end if end do !$OMP END DO deallocate(f1,f2) !$OMP END PARALLEL call freethd(nthd) close(50) deallocate(x,wx) end subroutine elk-10.4.5/src/PaxHeaders/rfhkintp.f900000644000000000000000000000013214760372376014405 xustar0030 mtime=1740764414.621360728 30 atime=1740764413.359354176 30 ctime=1740764414.621360728 elk-10.4.5/src/rfhkintp.f900000644002504400250440000000461114760372376017131 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 D. Ernsting, S. Dugdale and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function rfhkintp(vhpl,rfhk) use modmain use modpw implicit none ! arguments real(8), intent(in) :: vhpl(3) real(4), intent(in) :: rfhk(nhkmax,nkpt) ! local variables integer ivh0(3),ivk0(3),ihk integer ivhb(3,0:1,0:1,0:1) integer ivkb(3,0:1,0:1,0:1) integer isym,lspl,ik,jk,i,j,k real(8) vpl(3),fb(0:1,0:1,0:1) real(8) f00,f01,f10,f11,f0,f1 real(8) v0(3),v1(3),v2(3),t1,t2 ! find the H-vector and k-vector corresponding to the input H+p-vector ivh0(:)=floor(vhpl(:)) vpl(:)=vhpl(:)-dble(ivh0(:)) v1(:)=vpl(:)*dble(ngridk(:)) ivk0(:)=floor(v1(:)) ! determine the corners of the box containing the input point do i=0,1; do j=0,1; do k=0,1 ivkb(1,i,j,k)=ivk0(1)+i ivkb(2,i,j,k)=ivk0(2)+j ivkb(3,i,j,k)=ivk0(3)+k ivhb(:,i,j,k)=ivh0(:)+ivkb(:,i,j,k)/ngridk(:) ivkb(:,i,j,k)=modulo(ivkb(:,i,j,k),ngridk(:)) end do; end do; end do ! determine the function at each corner of the box do i=0,1; do j=0,1; do k=0,1 fb(i,j,k)=0.d0 ! non-reduced k-point index jk=ivkiknr(ivkb(1,i,j,k),ivkb(2,i,j,k),ivkb(3,i,j,k)) ! H+k-vector at corner of box v1(:)=dble(ivhb(:,i,j,k))+vkl(:,jk) ! store the origin of the box if ((i == 0).and.(j == 0).and.(k == 0)) v0(:)=v1(:) ! vector in Cartesian coordinates v2(:)=bvec(:,1)*v1(1)+bvec(:,2)*v1(2)+bvec(:,3)*v1(3) ! check length is within range t1=sqrt(v2(1)**2+v2(2)**2+v2(3)**2) if (t1 > hkmax) cycle ! find the lattice symmetry which maps the non-reduced to reduced k-point call findkpt(vkl(:,jk),isym,ik) ! index to spatial rotation in lattice point group lspl=lsplsymc(isym) v2(:)=symlat(1,:,lspl)*v1(1)+symlat(2,:,lspl)*v1(2)+symlat(3,:,lspl)*v1(3) ! find the H+k-vector for the reduced k-point do ihk=1,nhk(1,ik) t1=abs(v2(1)-vhkl(1,ihk,1,ik)) & +abs(v2(2)-vhkl(2,ihk,1,ik)) & +abs(v2(3)-vhkl(3,ihk,1,ik)) if (t1 < epslat) then fb(i,j,k)=rfhk(ihk,ik) exit end if end do end do; end do; end do ! interpolate function t2=(vhpl(1)-v0(1))*dble(ngridk(1)) t1=1.d0-t2 f00=fb(0,0,0)*t1+fb(1,0,0)*t2 f01=fb(0,0,1)*t1+fb(1,0,1)*t2 f10=fb(0,1,0)*t1+fb(1,1,0)*t2 f11=fb(0,1,1)*t1+fb(1,1,1)*t2 t2=(vhpl(2)-v0(2))*dble(ngridk(2)) t1=1.d0-t2 f0=f00*t1+f10*t2 f1=f01*t1+f11*t2 t2=(vhpl(3)-v0(3))*dble(ngridk(3)) t1=1.d0-t2 rfhkintp=f0*t1+f1*t2 end function elk-10.4.5/src/PaxHeaders/writewfpw.f900000644000000000000000000000013214760372376014616 xustar0030 mtime=1740764414.622360733 30 atime=1740764413.361354186 30 ctime=1740764414.622360733 elk-10.4.5/src/writewfpw.f900000644002504400250440000000405614760372376017345 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writewfpw use modmain use modpw use modmpi use modomp use moddelf implicit none ! local variables integer ik,recl,nthd ! allocatable arrays complex(8), allocatable :: wfpw(:,:,:) ! initialise global variables call init0 call init1 call init4 ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! delete existing WFPW.OUT if (mp_mpi) call delfile('WFPW.OUT') ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! determine the record length and open WFPW.OUT allocate(wfpw(nhkmax,nspinor,nstsv)) inquire(iolength=recl) vkl(:,1),nhkmax,nspinor,nstsv,wfpw deallocate(wfpw) open(270,file='WFPW.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) ! begin parallel loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfpw) & !$OMP NUM_THREADS(nthd) allocate(wfpw(nhkmax,nspinor,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(writewfpw_) write(*,'("Info(writewfpw): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(writewfpw_) ! generate the plane wave wavefunctions call genwfpw(vkl(:,ik),ngk(:,ik),igkig(:,:,ik),vgkl(:,:,:,ik), & vgkc(:,:,:,ik),gkc(:,:,ik),sfacgk(:,:,:,ik),nhk(:,ik),vhkc(:,:,:,ik), & hkc(:,:,ik),sfachk(:,:,:,ik),wfpw) !$OMP CRITICAL(u270) write(270,rec=ik) vkl(:,ik),nhkmax,nspinor,nstsv,wfpw !$OMP END CRITICAL(u270) end do !$OMP END DO deallocate(wfpw) !$OMP END PARALLEL call freethd(nthd) close(270) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) if (mp_mpi) then write(*,*) write(*,'("Info(writewfpw): plane wave wavefunctions written to WFPW.OUT")') write(*,'(" for all H+k-vectors up to |H+k| < hkmax")') end if end subroutine elk-10.4.5/src/PaxHeaders/vblocal.f900000644000000000000000000000013214760372376014202 xustar0030 mtime=1740764414.623360738 30 atime=1740764413.363354197 30 ctime=1740764414.623360738 elk-10.4.5/src/vblocal.f900000644002504400250440000000325014760372376016724 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vblocal(vmt,vir,bmt,bir) use modmain use modomp implicit none ! arguments real(8), intent(out) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(out) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) ! local variables integer idm,is,ias,nthd integer nrc,nrci,npc call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ias,is) & !$OMP PRIVATE(nrc,nrci,npc,idm) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) ! convert muffin-tin Kohn-Sham potential to coarse radial mesh call rfmtftoc(nrc,nrci,vsmt(:,ias),vmt(:,ias)) ! convert to spherical coordinates call rbshtip(nrc,nrci,vmt(:,ias)) ! multiply by radial integration weights call rfcmtwr(nrc,nrci,wr2cmt(:,is),vmt(:,ias)) end do !$OMP END DO NOWAIT ! multiply interstitial Kohn-Sham potential by characteristic function and ! convert to coarse grid !$OMP SINGLE call rfirftoc(vsir,vir) !$OMP END SINGLE NOWAIT ! repeat for the Kohn-Sham magnetic field if (spinpol) then do idm=1,ndmag !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) bmt(1:npc,ias,idm)=bsmt(1:npc,ias,idm) call rfcmtwr(nrc,nrci,wr2cmt(:,is),bmt(:,ias,idm)) end do !$OMP END DO NOWAIT end do ! convert Kohn-Sham magnetic field to coarse grid !$OMP SINGLE do idm=1,ndmag call rfirftoc(bsir(:,idm),bir(:,idm)) end do !$OMP END SINGLE end if !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/writefsm.f900000644000000000000000000000013214760372376014420 xustar0030 mtime=1740764414.625360749 30 atime=1740764413.365354207 30 ctime=1740764414.625360749 elk-10.4.5/src/writefsm.f900000644002504400250440000000151014760372376017137 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writefsm(fnum) use modmain implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,ia,ias write(fnum,*) if ((abs(fsmtype) == 1).or.(abs(fsmtype) == 3)) then write(fnum,'("FSM global effective field",T30,": ",3G18.10)') bfsmc(1:ndmag) end if if ((abs(fsmtype) == 2).or.(abs(fsmtype) == 3)) then write(fnum,'("FSM local muffin-tin effective fields :")') do is=1,nspecies write(fnum,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(fnum,'(" atom ",I4,T30,": ",3G18.10)') ia,bfsmcmt(1:ndmag,ias) end do end do end if end subroutine elk-10.4.5/src/PaxHeaders/getwfpw.f900000644000000000000000000000013214760372376014243 xustar0030 mtime=1740764414.626360754 30 atime=1740764413.366354212 30 ctime=1740764414.626360754 elk-10.4.5/src/getwfpw.f900000644002504400250440000001177514760372376017000 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getwfpw(vpl,vhpl,wfpw) use modmain use modpw implicit none ! arguments real(8), intent(in) :: vpl(3) real(8), intent(in) :: vhpl(3,nhkmax,nspnfv) complex(8), intent(out) :: wfpw(nhkmax,nspinor,nstsv) ! local variables integer isym,lspl,ilspl,lspn integer ik,ist,ihk,ihp,jhp,ig integer ispn0,ispn1,jspn,i integer recl,nhkmax_,nspinor_,nstsv_ real(8) vkl_(3),si(3,3) real(8) v(3),det,th,t1 complex(8) su2(2,2),z1,z2 ! automatic arrays logical done(nhkmax) ! allocatable arrays complex(8), allocatable :: wfpw_(:,:,:) ! find the equivalent k-point number and symmetry which rotates vkl to vpl call findkpt(vpl,isym,ik) ! index to spatial rotation in lattice point group lspl=lsplsymc(isym) ! find the record length inquire(iolength=recl) vkl_,nhkmax_,nspinor_,nstsv_,wfpw !$OMP CRITICAL(u270) open(270,file='WFPW.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(270,rec=ik) vkl_,nhkmax_,nspinor_,nstsv_,wfpw close(270) !$OMP END CRITICAL(u270) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getwfpw): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" WFPW.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nhkmax /= nhkmax_) then write(*,*) write(*,'("Error(getwfpw): differing nhkmax for k-point ",I8)') ik write(*,'(" current : ",I8)') nhkmax write(*,'(" WFPW.OUT : ",I8)') nhkmax_ write(*,*) stop end if if (nspinor /= nspinor_) then write(*,*) write(*,'("Error(getwfpw): differing nspinor for k-point ",I8)') ik write(*,'(" current : ",I8)') nspinor write(*,'(" WFPW.OUT : ",I8)') nspinor_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getwfpw): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" WFPW.OUT : ",I8)') nstsv_ write(*,*) stop end if ! if p = k then return t1=abs(vpl(1)-vkl(1,ik))+abs(vpl(2)-vkl(2,ik))+abs(vpl(3)-vkl(3,ik)) if (t1 < epslat) return !--------------------------------------------------------! ! translate and rotate wavefunction coefficients ! !--------------------------------------------------------! ! allocate temporary copy of wavefunction allocate(wfpw_(nhkmax,nspinor,nstsv)) ! the inverse of the spatial symmetry ilspl=isymlat(lspl) si(:,:)=dble(symlat(:,:,ilspl)) ! loop over first-variational spins do jspn=1,nspnfv if (spinsprl) then ispn0=jspn; ispn1=jspn else ispn0=1; ispn1=nspinor end if ! apply translation operation if required if (tv0symc(isym)) then ! translation vector is zero do ihk=1,nhk(jspn,ik) wfpw_(ihk,ispn0:ispn1,:)=wfpw(ihk,ispn0:ispn1,:) end do else ! non-zero translation vector gives a phase factor v(:)=vtcsymc(:,isym) do ihk=1,nhk(jspn,ik) ig=ihkig(ihk,jspn,ik) t1=vgc(1,ig)*v(1)+vgc(2,ig)*v(2)+vgc(3,ig)*v(3) z1=cmplx(cos(t1),-sin(t1),8) wfpw_(ihk,ispn0:ispn1,:)=z1*wfpw(ihk,ispn0:ispn1,:) end do end if ! apply spatial rotation operation (passive transformation) done(1:nhk(jspn,ik))=.false. i=1 do ihk=1,nhk(jspn,ik) call r3mtv(si,vhkl(:,ihk,jspn,ik),v) do ihp=i,nhk(jspn,ik) if (done(ihp)) cycle t1=abs(v(1)-vhpl(1,ihp,jspn)) & +abs(v(2)-vhpl(2,ihp,jspn)) & +abs(v(3)-vhpl(3,ihp,jspn)) if (t1 < epslat) then wfpw(ihp,ispn0:ispn1,:)=wfpw_(ihk,ispn0:ispn1,:) done(ihp)=.true. exit end if end do do ihp=i,nhk(jspn,ik) if (.not.done(ihp)) then i=ihp exit end if end do end do end do ! apply spin rotation if required if (spinpol) then ! index to global spin rotation in lattice point group lspn=lspnsymc(isym) ! if symmetry element is the identity return if (lspn == 1) return ! find the SU(2) representation of the spin rotation matrix call rotaxang(epslat,symlatc(:,:,lspn),det,v,th) call axangsu2(v,th,su2) ! apply SU(2) matrix to spinor wavefunctions (active transformation) if (spinsprl) then ! spin-spiral case wfpw(:,2,:)=0.d0 i=1 do ihp=1,nhk(1,ik) v(:)=vhpl(:,ihp,1)-vqlss(:) do jhp=i,nhk(2,ik) t1=abs(v(1)-vhpl(1,jhp,2)) & +abs(v(2)-vhpl(2,jhp,2)) & +abs(v(3)-vhpl(3,jhp,2)) if (t1 < epslat) then do ist=1,nstsv z1=wfpw(ihp,1,ist) z2=wfpw(jhp,2,ist) wfpw(ihp,1,ist)=su2(1,1)*z1+su2(1,2)*z2 wfpw(jhp,2,ist)=su2(2,1)*z1+su2(2,2)*z2 end do if (jhp == i) i=i+1 goto 10 end if end do wfpw(ihp,1,:)=0.d0 10 continue end do else ! normal spin case do ist=1,nstsv do ihp=1,nhk(1,ik) z1=wfpw(ihp,1,ist) z2=wfpw(ihp,2,ist) wfpw(ihp,1,ist)=su2(1,1)*z1+su2(1,2)*z2 wfpw(ihp,2,ist)=su2(2,1)*z1+su2(2,2)*z2 end do end do end if end if deallocate(wfpw_) end subroutine elk-10.4.5/src/PaxHeaders/plotpt1d.f900000644000000000000000000000013214760372376014327 xustar0030 mtime=1740764414.627360759 30 atime=1740764413.368354222 30 ctime=1740764414.627360759 elk-10.4.5/src/plotpt1d.f900000644002504400250440000000523114760372376017052 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: plotpt1d ! !INTERFACE: subroutine plotpt1d(cvec,nv,np,vvl,vpl,dv,dp) ! !INPUT/OUTPUT PARAMETERS: ! cvec : matrix of (reciprocal) lattice vectors stored column-wise ! (in,real(3,3)) ! nv : number of vertices (in,integer) ! np : number of connecting points (in,integer) ! vvl : vertex vectors in lattice coordinates (in,real(3,nv)) ! vpl : connecting point vectors in lattice coordinates (out,real(3,np)) ! dv : cummulative distance to each vertex (out,real(nv)) ! dp : cummulative distance to each connecting point (out,real(np)) ! !DESCRIPTION: ! Generates a set of points which interpolate between a given set of vertices. ! Vertex points are supplied in lattice coordinates in the array {\tt vvl} and ! converted to Cartesian coordinates with the matrix {\tt cvec}. Interpolating ! points are stored in the array {\tt vpl}. The cummulative distances to the ! vertices and points along the path are stored in arrays {\tt dv} and ! {\tt dp}, respectively. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) ! Improved September 2007 (JKD) ! Improved again, July 2010 (T. McQueen and JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: cvec(3,3) integer, intent(in) :: nv,np real(8), intent(in) :: vvl(3,nv) real(8), intent(out) :: vpl(3,np),dv(nv),dp(np) ! local variables integer i,j,k,m,n real(8) vl(3),vc(3) real(8) dt,f,t1 ! alloctable arrays real(8), allocatable :: seg(:) if (nv < 1) then write(*,*) write(*,'("Error(plotpt1d): nv < 1 : ",I8)') nv write(*,*) stop end if if (np < nv) then write(*,*) write(*,'("Error(plotpt1d): np < nv : ",2I8)') np,nv write(*,*) stop end if ! special case of 1 vertex if (nv == 1) then dv(1)=0.d0 dp(:)=0.d0 do i=1,np vpl(:,i)=vvl(:,1) end do return end if allocate(seg(nv)) ! find the length of each segment and total distance dt=0.d0 do i=1,nv-1 dv(i)=dt vl(:)=vvl(:,i+1)-vvl(:,i) call r3mv(cvec,vl,vc) seg(i)=sqrt(vc(1)**2+vc(2)**2+vc(3)**2) dt=dt+seg(i) end do dv(nv)=dt ! add small amount to total distance to avoid 0/0 condition dt=dt+1.d-8 ! number of points to use between vertices n=np-nv ! construct the interpolating path k=0 do i=1,nv-1 t1=dble(n)*seg(i)/dt m=nint(t1) if ((m > n).or.(i == (nv-1))) m=n do j=1,m+1 k=k+1 f=dble(j-1)/dble(m+1) dp(k)=dv(i)+f*seg(i) vpl(:,k)=vvl(:,i)*(1.d0-f)+vvl(:,i+1)*f end do dt=dt-seg(i) n=n-m end do dp(np)=dv(nv) vpl(:,np)=vvl(:,nv) deallocate(seg) end subroutine !EOC elk-10.4.5/src/PaxHeaders/init1.f900000644000000000000000000000013214760372376013604 xustar0030 mtime=1740764414.629360769 30 atime=1740764413.370354233 30 ctime=1740764414.629360769 elk-10.4.5/src/init1.f900000644002504400250440000002550714760372376016337 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: init1 ! !INTERFACE: subroutine init1 ! !USES: use modmain use moddftu use modulr use modtddft use modgw use modtest use modvars ! !DESCRIPTION: ! Generates the $k$-point set and then allocates and initialises global ! variables which depend on the $k$-point set. ! ! !REVISION HISTORY: ! Created January 2004 (JKD) !EOP !BOC implicit none ! local variables logical lsym(48) integer is,ias,nppt integer io,ilo,i1,i2,i3 integer ik,isym,jspn integer l1,l2,l3,m1,m2,m3 integer lm1,lm2,lm3,n real(8) vl(3),vc(3),t1 real(8) boxl(3,0:3) real(8) ts0,ts1 ! external functions complex(8), external :: gauntyry call timesec(ts0) !---------------------! ! k-point set ! !---------------------! ! check if the system is an isolated molecule if (molecule) then ngridk(:)=1 vkloff(:)=0.d0 autokpt=.false. end if ! store the point group symmetries for reducing the k-point set if (reducek == 0) then nsymkpt=1 symkpt(:,:,1)=symlat(:,:,1) else lsym(:)=.false. do isym=1,nsymcrys if (reducek == 2) then ! check symmetry is symmorphic if (.not.tv0symc(isym)) goto 10 ! check also that the spin rotation is the same as the spatial rotation if (spinpol) then if (lspnsymc(isym) /= lsplsymc(isym)) goto 10 end if end if lsym(lsplsymc(isym))=.true. 10 continue end do nsymkpt=0 do isym=1,nsymlat if (lsym(isym)) then nsymkpt=nsymkpt+1 symkpt(:,:,nsymkpt)=symlat(:,:,isym) end if end do end if if (any(task == [20,21,22,23,720])) then ! generate k-points along a path for band structure plots call plotpt1d(bvec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) nkpt=npp1d if (allocated(vkl)) deallocate(vkl) allocate(vkl(3,nkpt)) if (allocated(vkc)) deallocate(vkc) allocate(vkc(3,nkpt)) do ik=1,nkpt vkl(1:3,ik)=vplp1d(1:3,ik) call r3mv(bvec,vkl(:,ik),vkc(:,ik)) end do nkptnr=nkpt else if (task == 25) then ! effective mass calculation nkpt=(2*ndspem+1)**3 if (allocated(ivk)) deallocate(ivk) allocate(ivk(3,nkpt)) if (allocated(vkl)) deallocate(vkl) allocate(vkl(3,nkpt)) if (allocated(vkc)) deallocate(vkc) allocate(vkc(3,nkpt)) ! map vector to [0,1) call r3frac(epslat,vklem) ik=0 do i3=-ndspem,ndspem do i2=-ndspem,ndspem do i1=-ndspem,ndspem ik=ik+1 ivk(1,ik)=i1; ivk(2,ik)=i2; ivk(3,ik)=i3 vc(1)=dble(i1); vc(2)=dble(i2); vc(3)=dble(i3) vc(:)=vc(:)*deltaem call r3mv(binv,vc,vl) vkl(:,ik)=vklem(:)+vl(:) call r3mv(bvec,vkl(:,ik),vkc(:,ik)) end do end do end do nkptnr=nkpt else ! determine the k-point grid automatically from radkpt if required if (autokpt) then t1=radkpt/twopi ngridk(:)=int(t1*sqrt(bvec(1,:)**2+bvec(2,:)**2+bvec(3,:)**2))+1 end if ! set up the default k-point box boxl(:,0)=vkloff(:)/dble(ngridk(:)) if (task == 102) boxl(:,0)=0.d0 boxl(:,1)=boxl(:,0) boxl(:,2)=boxl(:,0) boxl(:,3)=boxl(:,0) boxl(1,1)=boxl(1,1)+1.d0 boxl(2,2)=boxl(2,2)+1.d0 boxl(3,3)=boxl(3,3)+1.d0 ! k-point set and box for Fermi surface plots if (any(task == [100,101,102,103,104])) then ngridk(:)=np3d(:) if (task /= 102) boxl(:,:)=vclp3d(:,:) end if ! allocate the k-point set arrays if (allocated(ivkik)) deallocate(ivkik) allocate(ivkik(0:ngridk(1)-1,0:ngridk(2)-1,0:ngridk(3)-1)) if (allocated(ivkiknr)) deallocate(ivkiknr) allocate(ivkiknr(0:ngridk(1)-1,0:ngridk(2)-1,0:ngridk(3)-1)) nkptnr=ngridk(1)*ngridk(2)*ngridk(3) if (allocated(ivk)) deallocate(ivk) allocate(ivk(3,nkptnr)) if (allocated(vkl)) deallocate(vkl) allocate(vkl(3,nkptnr)) if (allocated(vkc)) deallocate(vkc) allocate(vkc(3,nkptnr)) if (allocated(wkpt)) deallocate(wkpt) allocate(wkpt(nkptnr)) ! generate the k-point set call genppts(.false.,nsymkpt,symkpt,ngridk,nkptnr,epslat,bvec,boxl,nkpt, & ivkik,ivkiknr,ivk,vkl,vkc,wkpt,wkptnr) ! write to VARIABLES.OUT if (wrtvars) then call writevars('nsymkpt',iv=nsymkpt) call writevars('symkpt',nv=9*nsymkpt,iva=symkpt) call writevars('ngridk',nv=3,iva=ngridk) call writevars('vkloff',nv=3,rva=vkloff) call writevars('nkpt',iv=nkpt) call writevars('ivkik',nv=nkptnr,iva=ivkik) call writevars('ivk',nv=3*nkptnr,iva=ivk) call writevars('vkl',nv=3*nkptnr,rva=vkl) call writevars('wkpt',nv=nkpt,rva=wkpt) end if end if if (any(task == [700,701,710,720,731,732,733,741,742,743,771,772,773])) then ! generate ultracell reciprocal lattice vectors if required call reciplat(avecu,bvecu,omegau,omegabzu) ! generate the kappa, k+kappa and Q-points if required call genkpakq end if ! write the k-points to test file call writetest(910,'k-points (Cartesian)',nv=3*nkpt,tol=1.d-8,rva=vkc) !---------------------! ! G+k-vectors ! !---------------------! if ((xctype(1) < 0).or.tddos.or.any(task == [5,10,205,300,600,620]).or. & ksgwrho) then nppt=nkptnr else nppt=nkpt end if ! find the maximum number of G+k-vectors call findngkmax(nkpt,vkc,nspnfv,vqcss,ngvc,vgc,gkmax,ngkmax) ! allocate the G+k-vector arrays if (allocated(ngk)) deallocate(ngk) allocate(ngk(nspnfv,nppt)) if (allocated(igkig)) deallocate(igkig) allocate(igkig(ngkmax,nspnfv,nppt)) if (allocated(vgkl)) deallocate(vgkl) allocate(vgkl(3,ngkmax,nspnfv,nppt)) if (allocated(vgkc)) deallocate(vgkc) allocate(vgkc(3,ngkmax,nspnfv,nppt)) if (allocated(gkc)) deallocate(gkc) allocate(gkc(ngkmax,nspnfv,nppt)) if (allocated(sfacgk)) deallocate(sfacgk) allocate(sfacgk(ngkmax,natmtot,nspnfv,nppt)) do ik=1,nppt do jspn=1,nspnfv vl(1:3)=vkl(1:3,ik) vc(1:3)=vkc(1:3,ik) ! spin-spiral case if (spinsprl) then if (jspn == 1) then vl(1:3)=vl(1:3)+0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)+0.5d0*vqcss(1:3) else vl(1:3)=vl(1:3)-0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)-0.5d0*vqcss(1:3) end if end if ! generate the G+k-vectors call gengkvec(ngvc,ivg,vgc,vl,vc,gkmax,ngkmax,ngk(jspn,ik), & igkig(:,jspn,ik),vgkl(:,:,jspn,ik),vgkc(:,:,jspn,ik),gkc(:,jspn,ik)) ! generate structure factors for G+k-vectors call gensfacgp(ngk(jspn,ik),vgkc(:,:,jspn,ik),ngkmax,sfacgk(:,:,jspn,ik)) end do end do ! write to VARIABLES.OUT if (wrtvars) then call writevars('nspnfv',iv=nspnfv) call writevars('gkmax',rv=gkmax) call writevars('ngk',nv=nspnfv*nkpt,iva=ngk) do ik=1,nkpt do jspn=1,nspnfv call writevars('igkig',n1=jspn,n2=ik,nv=ngk(jspn,ik),iva=igkig(:,jspn,ik)) end do end do end if !---------------------------------! ! APWs and local-orbitals ! !---------------------------------! apwordmax=0 lorbordmax=0 nlomax=0 lolmax=0 do is=1,nspecies lmoapw(is)=0 do l1=0,lmaxapw ! find the maximum APW order apwordmax=max(apwordmax,apword(l1,is)) ! find total number of APW coefficients (l, m and order) lmoapw(is)=lmoapw(is)+(2*l1+1)*apword(l1,is) if (l1 == lmaxo) nlmwf(is)=lmoapw(is) end do ! find the maximum number of local-orbitals nlomax=max(nlomax,nlorb(is)) ! find the maximum local-orbital order and angular momentum n=0 do ilo=1,nlorb(is) l1=lorbl(ilo,is) lolmax=max(lolmax,l1) lorbordmax=max(lorbordmax,lorbord(ilo,is)) n=n+2*l1+1 end do ! number of (l,m) components used for generating the muffin-tin wavefunctions nlmwf(is)=max(nlmwf(is),n) end do lolmmax=(lolmax+1)**2 ! set the APW and local-orbital linearisation energies to the default if (allocated(apwe)) deallocate(apwe) allocate(apwe(apwordmax,0:lmaxapw,natmtot)) if (allocated(lorbe)) deallocate(lorbe) allocate(lorbe(lorbordmax,maxlorb,natmtot)) do ias=1,natmtot is=idxis(ias) do l1=0,lmaxapw do io=1,apword(l1,is) apwe(io,l1,ias)=apwe0(io,l1,is) end do end do do ilo=1,nlorb(is) do io=1,lorbord(ilo,is) lorbe(io,ilo,ias)=lorbe0(io,ilo,is) end do end do end do ! generate the local-orbital index call genidxlo ! allocate radial function arrays if (allocated(apwfr)) deallocate(apwfr) allocate(apwfr(nrmtmax,2,apwordmax,0:lmaxapw,natmtot)) if (allocated(apwdfr)) deallocate(apwdfr) allocate(apwdfr(apwordmax,0:lmaxapw,natmtot)) if (allocated(lofr)) deallocate(lofr) allocate(lofr(nrmtmax,2,nlomax,natmtot)) !-------------------------! ! DFT+U variables ! !-------------------------! if (dftu /= 0) then ! allocate energy arrays to calculate Slater integrals with Yukawa potential if (allocated(efdu)) deallocate(efdu) allocate(efdu(0:lmaxdm,natmtot)) ! allocate radial functions to calculate Slater integrals with Yukawa potential if (allocated(fdufr)) deallocate(fdufr) allocate(fdufr(nrmtmax,0:lmaxdm,natmtot)) end if !---------------------------------------! ! eigenvalue equation variables ! !---------------------------------------! ! total number of empty states (M. Meinert) nempty=nint(nempty0*max(natmtot,1)) if (nempty < 1) nempty=1 ! number of first-variational states nstfv=nint(chgval/2.d0)+nempty+1 ! overlap and Hamiltonian matrix sizes if (allocated(nmat)) deallocate(nmat) allocate(nmat(nspnfv,nkpt)) nmatmax=0 do ik=1,nkpt do jspn=1,nspnfv n=ngk(jspn,ik)+nlotot if (nstfv > n) then write(*,*) write(*,'("Error(init1): number of first-variational states larger than & &matrix size")') write(*,'("Increase rgkmax or decrease nempty")') write(*,*) stop end if nmat(jspn,ik)=n nmatmax=max(nmatmax,n) end do end do ! number of second-variational states nstsv=nstfv*nspinor ! allocate second-variational arrays if (allocated(evalsv)) deallocate(evalsv) allocate(evalsv(nstsv,nkpt)) if (allocated(occsv)) deallocate(occsv) allocate(occsv(nstsv,nkpt)) ! allocate overlap and Hamiltonian integral arrays if (allocated(oalo)) deallocate(oalo) allocate(oalo(apwordmax,nlomax,natmtot)) if (allocated(ololo)) deallocate(ololo) allocate(ololo(nlomax,nlomax,natmtot)) if (allocated(haa)) deallocate(haa) allocate(haa(lmmaxo,apwordmax,0:lmaxapw,apwordmax,0:lmaxapw,natmtot)) if (allocated(hloa)) deallocate(hloa) allocate(hloa(lmmaxo,apwordmax,0:lmaxapw,nlomax,natmtot)) if (allocated(hlolo)) deallocate(hlolo) allocate(hlolo(lmmaxo,nlomax,nlomax,natmtot)) ! allocate and generate complex Gaunt coefficient array if (allocated(gntyry)) deallocate(gntyry) allocate(gntyry(lmmaxo,lmmaxapw,lmmaxapw)) do l1=0,lmaxapw do m1=-l1,l1 lm1=l1*(l1+1)+m1+1 do l3=0,lmaxapw do m3=-l3,l3 lm3=l3*(l3+1)+m3+1 do l2=0,lmaxo do m2=-l2,l2 lm2=l2*(l2+1)+m2+1 gntyry(lm2,lm3,lm1)=gauntyry(l1,l2,l3,m1,m2,m3) end do end do end do end do end do end do ! check if the scissor correction is non-zero tscissor=(abs(scissor) > 1.d-8) ! write to VARIABLES.OUT if (wrtvars) then call writevars('nempty',iv=nempty) call writevars('nstfv',iv=nstfv) call writevars('nlotot',iv=nlotot) call writevars('nstsv',iv=nstsv) end if call timesec(ts1) timeinit=timeinit+ts1-ts0 end subroutine !EOC elk-10.4.5/src/PaxHeaders/init2.f900000644000000000000000000000013214760372376013605 xustar0030 mtime=1740764414.630360774 30 atime=1740764413.372354243 30 ctime=1740764414.630360774 elk-10.4.5/src/init2.f900000644002504400250440000000733314760372376016335 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine init2 use modmain use modrdm use modphonon use modgw use modvars use modmpi implicit none ! local variables logical lsym(48) integer isym,iv(3) real(8) boxl(3,0:3) real(8) ts0,ts1 call timesec(ts0) !---------------------! ! q-point set ! !---------------------! ! check if the system is an isolated molecule if (molecule) ngridq(:)=1 ! store the point group symmetries for reducing the q-point set if (reduceq == 0) then nsymqpt=1 symqpt(:,:,1)=symlat(:,:,1) else lsym(:)=.false. do isym=1,nsymcrys lsym(lsplsymc(isym))=.true. end do nsymqpt=0 do isym=1,nsymlat if (lsym(isym)) then nsymqpt=nsymqpt+1 symqpt(:,:,nsymqpt)=symlat(:,:,isym) end if end do end if if (any(task == [105,180,185,320,330,331])) then ! equal k- and q-point grids for nesting function, BSE and linear-reposnse TDDFT ngridq(:)=ngridk(:) else if (any(task == [5,300,600,620]).or.(xctype(1) < 0).or.ksgwrho) then ! allow the q-point grid to be smaller than the k-point grid for OEP, ! Hartree-Fock, RDMFT and GW if (any(ngridq(:) < 1)) ngridq(:)=ngridk(:) else ngridq(:)=abs(ngridq(:)) end if ! check that the q-point and k-point grids are commensurate for some tasks if (any(task == [5,205,240,241,300,600,620]).or.(xctype(1) < 0).or.ksgwrho) then iv(:)=mod(ngridk(:),ngridq(:)) if (any(iv(:) /= 0)) then write(*,*) write(*,'("Error(init2): k-point grid incommensurate with q-point grid")') write(*,'(" ngridk : ",3I6)') ngridk write(*,'(" ngridq : ",3I6)') ngridq write(*,*) stop end if end if ! allocate the q-point arrays if (allocated(ivqiq)) deallocate(ivqiq) allocate(ivqiq(0:ngridq(1)-1,0:ngridq(2)-1,0:ngridq(3)-1)) if (allocated(ivqiqnr)) deallocate(ivqiqnr) allocate(ivqiqnr(0:ngridq(1)-1,0:ngridq(2)-1,0:ngridq(3)-1)) nqptnr=ngridq(1)*ngridq(2)*ngridq(3) if (allocated(ivq)) deallocate(ivq) allocate(ivq(3,nqptnr)) if (allocated(vql)) deallocate(vql) allocate(vql(3,nqptnr)) if (allocated(vqc)) deallocate(vqc) allocate(vqc(3,nqptnr)) if (allocated(wqpt)) deallocate(wqpt) allocate(wqpt(nqptnr)) ! set up the q-point box (offset should always be zero) boxl(:,:)=0.d0 boxl(1,1)=1.d0; boxl(2,2)=1.d0; boxl(3,3)=1.d0 ! generate the q-point set ! (note that the vectors vql and vqc are in the first Brillouin zone) call genppts(.true.,nsymqpt,symqpt,ngridq,nqptnr,epslat,bvec,boxl,nqpt,ivqiq, & ivqiqnr,ivq,vql,vqc,wqpt,wqptnr) ! write the q-points to QPOINTS.OUT if (mp_mpi) call writeqpts ! write to VARIABLES.OUT if (wrtvars) then call writevars('nsymqpt',iv=nsymqpt) call writevars('symqpt',nv=9*nsymqpt,iva=symqpt) call writevars('ngridq',nv=3,iva=ngridq) call writevars('nqpt',iv=nqpt) call writevars('ivqiq',nv=nqptnr,iva=ivqiq) call writevars('ivq',nv=3*nqptnr,iva=ivq) call writevars('vql',nv=3*nqptnr,rva=vql) call writevars('wqpt',nv=nqpt,rva=wqpt) end if !--------------------------------------------------------! ! OEP, Hartree-Fock, RDMFT, BSE and GW variables ! !--------------------------------------------------------! if (any(task == [5,180,185,300,320,330,331,600,620]).or. & (xctype(1) < 0).or.ksgwrho) then ! determine the regularised Coulomb Green's function for small q call gengclq ! output the Coulomb Green's function to GCLQ.OUT if (mp_mpi) call writegclq ! initialise OEP variables if (xctype(1) < 0) call initoep end if if (task == 300) then if (allocated(vclmat)) deallocate(vclmat) allocate(vclmat(nstsv,nstsv,nkpt)) if (allocated(dkdc)) deallocate(dkdc) allocate(dkdc(nstsv,nstsv,nkpt)) end if call timesec(ts1) timeinit=timeinit+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/findsymcrys.f900000644000000000000000000000013214760372376015132 xustar0030 mtime=1740764414.632360785 30 atime=1740764413.374354254 30 ctime=1740764414.632360785 elk-10.4.5/src/findsymcrys.f900000644002504400250440000001523314760372376017660 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: findsymcrys ! !INTERFACE: subroutine findsymcrys ! !USES: use modmain use modmpi use modtest ! !DESCRIPTION: ! Finds the complete set of symmetries which leave the crystal structure ! (including the magnetic fields) invariant. A crystal symmetry is of the form ! $\{\alpha_S|\alpha_R|{\bf t}\}$, where ${\bf t}$ is a translation vector, ! $\alpha_R$ is a spatial rotation operation and $\alpha_S$ is a global spin ! rotation. Note that the order of operations is important and defined to be ! from right to left, i.e. translation followed by spatial rotation followed ! by spin rotation. In the case of spin-orbit coupling $\alpha_S=\alpha_R$. In ! order to determine the translation vectors, the entire atomic basis is ! shifted so that the first atom in the smallest set of atoms of the same ! species is at the origin. Then all displacement vectors between atoms in ! this set are checked as possible symmetry translations. If the global ! variable {\tt tshift} is set to {\tt .false.} then the shift is not ! performed. See L. M. Sandratskii and P. G. Guletskii, {\it J. Phys. F: Met. ! Phys.} {\bf 16}, L43 (1986) and the routine {\tt findsym}. ! ! !REVISION HISTORY: ! Created April 2007 (JKD) !EOP !BOC implicit none ! local variables integer ia,ja,is,is0 integer isym,nsym,i,n integer lspl(48),lspn(48),ilspl real(8) v0(3),v1(3),v2(3),t1 real(8) apl1(3,maxatoms,maxspecies) real(8) apl2(3,maxatoms,maxspecies) ! automatic arrays integer iea(natmmax,nspecies,48) real(8) vtl(3,natmmax**2+1) ! allocate global equivalent atom arrays if (allocated(ieqatom)) deallocate(ieqatom) allocate(ieqatom(natmmax,nspecies,maxsymcrys)) if (allocated(eqatoms)) deallocate(eqatoms) allocate(eqatoms(natmmax,natmmax,nspecies)) if (allocated(tfeqat)) deallocate(tfeqat) allocate(tfeqat(natmmax,nspecies)) ! find the smallest set of atoms is0=1 do is=1,nspecies if (natoms(is) < natoms(is0)) is0=is end do if (natmtot > 0) then ! position of first atom in the smallest atom set v0(:)=atposl(:,1,is0) ! shift basis so that the first atom in the smallest atom set is at the origin do is=1,nspecies do ia=1,natoms(is) ! shift atom apl1(:,ia,is)=atposl(:,ia,is)-v0(:) ! map lattice coordinates back to [0,1) call r3frac(epslat,apl1(:,ia,is)) end do end do else v0(:)=0.d0 end if ! determine possible translation vectors from smallest set of atoms n=1 vtl(:,1)=0.d0 do ia=1,natoms(is0) do ja=2,natoms(is0) ! compute difference between two atom vectors v1(:)=apl1(:,ia,is0)-apl1(:,ja,is0) ! map lattice coordinates to [0,1) call r3frac(epslat,v1) ! check if vector has any component along electric field if (tefield) then call r3mv(avec,v1,v2) t1=efieldc(1)*v2(1)+efieldc(2)*v2(2)+efieldc(3)*v2(3) if (abs(t1) > epslat) goto 10 end if do i=1,n t1=abs(vtl(1,i)-v1(1))+abs(vtl(2,i)-v1(2))+abs(vtl(3,i)-v1(3)) if (t1 < epslat) goto 10 end do n=n+1 vtl(:,n)=v1(:) 10 continue end do end do ! no translations required when symtype=0,2 (F. Cricchio) if (symtype /= 1) n=1 eqatoms(:,:,:)=.false. nsymcrys=0 ! loop over all possible translations do i=1,n ! construct new array with translated positions do is=1,nspecies do ia=1,natoms(is) apl2(:,ia,is)=apl1(:,ia,is)+vtl(:,i) end do end do ! find the symmetries for current translation call findsym(apl1,apl2,nsym,lspl,lspn,iea) do isym=1,nsym nsymcrys=nsymcrys+1 if (nsymcrys > maxsymcrys) then write(*,*) write(*,'("Error(findsymcrys): too many crystal symmetries")') write(*,'(" Adjust maxsymcrys in modmain and recompile code")') write(*,*) stop end if vtlsymc(:,nsymcrys)=vtl(:,i) lsplsymc(nsymcrys)=lspl(isym) lspnsymc(nsymcrys)=lspn(isym) do is=1,nspecies do ia=1,natoms(is) ja=iea(ia,is,isym) ieqatom(ia,is,nsymcrys)=ja eqatoms(ia,ja,is)=.true. eqatoms(ja,ia,is)=.true. end do end do end do end do tsyminv=.false. do isym=1,nsymcrys ! check if inversion symmetry is present i=lsplsymc(isym) if (all(symlat(:,:,i) == -symlat(:,:,1))) then tsyminv=.true. ! make inversion the second symmetry element (the identity is the first) v1(:)=vtlsymc(:,isym); vtlsymc(:,isym)=vtlsymc(:,2); vtlsymc(:,2)=v1(:) i=lsplsymc(isym); lsplsymc(isym)=lsplsymc(2); lsplsymc(2)=i i=lspnsymc(isym); lspnsymc(isym)=lspnsymc(2); lspnsymc(2)=i do is=1,nspecies do ia=1,natoms(is) i=ieqatom(ia,is,isym) ieqatom(ia,is,isym)=ieqatom(ia,is,2) ieqatom(ia,is,2)=i end do end do exit end if end do ! flag the first equivalent atom for each species do is=1,nspecies do ia=1,natoms(is) ja=findloc(eqatoms(1:ia,ia,is),.true.,1) tfeqat(ia,is)=(ia == ja) end do end do if (tshift) then if (tsyminv) then ! if inversion exists then shift basis so that inversion center is at origin v1(:)=v1(:)/2.d0 else v1(:)=0.d0 end if else v1(:)=v0(:) end if do is=1,nspecies do ia=1,natoms(is) ! shift atom atposl(:,ia,is)=apl1(:,ia,is)+v1(:) ! map lattice coordinates back to [0,1) call r3frac(epslat,atposl(:,ia,is)) ! map lattice coordinates to [-0.5,0.5) if inversion exists if (tsyminv) then do i=1,3 if (atposl(i,ia,is) > 0.5d0) atposl(i,ia,is)=atposl(i,ia,is)-1.d0 end do end if ! determine the new Cartesian coordinates call r3mv(avec,atposl(:,ia,is),atposc(:,ia,is)) end do end do do isym=1,nsymcrys ! recalculate crystal symmetry translation vectors ilspl=isymlat(lsplsymc(isym)) v2(:)=symlat(:,1,ilspl)*v1(1) & +symlat(:,2,ilspl)*v1(2) & +symlat(:,3,ilspl)*v1(3) vtlsymc(:,isym)=vtlsymc(:,isym)-v1(:)+v2(:) call r3frac(epslat,vtlsymc(:,isym)) ! translation vector in Cartesian coordinates call r3mv(avec,vtlsymc(:,isym),vtcsymc(:,isym)) ! set flag for zero translation vector t1=abs(vtlsymc(1,isym))+abs(vtlsymc(2,isym))+abs(vtlsymc(3,isym)) tv0symc(isym)=(t1 < epslat) end do ! check inversion does not include a translation if (tsyminv) then if (.not.tv0symc(2)) tsyminv=.false. end if if (tshift.and.(natmtot > 0)) then v1(:)=atposl(:,1,is0)-v0(:) call r3frac(epslat,v1) t1=abs(v1(1))+abs(v1(2))+abs(v1(3)) if (mp_mpi.and.(t1 > epslat)) then write(*,*) write(*,'("Info(findsymcrys): atomic basis shift (lattice) :")') write(*,'(3G18.10)') v1(:) write(*,'("See GEOMETRY.OUT for new atomic positions")') end if end if ! write number of crystal symmetries to test file call writetest(705,'number of crystal symmetries',iv=nsymcrys) end subroutine !EOC elk-10.4.5/src/PaxHeaders/plotpt3d.f900000644000000000000000000000013014760372376014327 xustar0029 mtime=1740764414.63336079 30 atime=1740764413.375354259 29 ctime=1740764414.63336079 elk-10.4.5/src/plotpt3d.f900000644002504400250440000000142714760372376017057 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine plotpt3d(vpl) use modmain implicit none ! arguments real(8), intent(out) :: vpl(3,np3d(1)*np3d(2)*np3d(3)) ! local variables integer ip,i1,i2,i3 real(8) v1(3),v2(3),v3(3) real(8) t1,t2,t3 ! generate 3D grid from corner vectors v1(:)=vclp3d(:,1)-vclp3d(:,0) v2(:)=vclp3d(:,2)-vclp3d(:,0) v3(:)=vclp3d(:,3)-vclp3d(:,0) ip=0 do i3=0,np3d(3)-1 t3=dble(i3)/dble(np3d(3)) do i2=0,np3d(2)-1 t2=dble(i2)/dble(np3d(2)) do i1=0,np3d(1)-1 t1=dble(i1)/dble(np3d(1)) ip=ip+1 vpl(:,ip)=t1*v1(:)+t2*v2(:)+t3*v3(:)+vclp3d(:,0) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/genspecies.f900000644000000000000000000000013214760372376014705 xustar0030 mtime=1740764414.634360795 30 atime=1740764413.377354269 30 ctime=1740764414.634360795 elk-10.4.5/src/genspecies.f900000644002504400250440000000465014760372376017434 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genspecies(fnum) use modmain use modmpi implicit none ! arguments integer, intent(in) :: fnum ! local variables integer nz,nmax,nst,ist integer ne,nrm,nr,ir,it,i integer n(maxstsp),l(maxstsp),k(maxstsp) real(8) mass,zn,t1,t2,t3 real(8) rm,rmin,rmax real(8) occ(maxstsp),eval(maxstsp) character(64) symb,name ! allocatable arrays real(8), allocatable :: r(:),rho(:),vr(:),rwf(:,:,:) read(fnum,*,err=20) nz if (nz < 1) then write(*,*) write(*,'("Error(genspecies): nz < 1 : ",I8)') nz write(*,*) stop end if read(fnum,*,err=20) symb,name read(fnum,*,err=20) mass ! convert from 'atomic mass units' to atomic units mass=mass*amu read(fnum,*,err=20) rm read(fnum,*,err=20) nst if ((nst < 1).or.(nst > maxstsp)) then write(*,*) write(*,'("Error(genspecies): nst out of range : ",I8)') nst write(*,'(" for species ",A)') trim(name) write(*,*) stop end if ne=0 nmax=1 do ist=1,nst read(fnum,*,err=20) n(ist),l(ist),k(ist),i ne=ne+i occ(ist)=i nmax=max(nmax,n(ist)) end do if (mp_mpi) then write(*,'("Info(genspecies): running Z = ",I4,", (",A,")")') nz,trim(name) if (ne /= nz) then write(*,*) write(*,'("Warning(genspecies): atom not neutral, electron number : ",& &I4)') ne end if end if ! nuclear charge in units of e zn=-dble(nz) ! minimum radial mesh point proportional to 1/sqrt(Z) rmin=2.d-6/sqrt(dble(nz)) ! default effective infinity rmax=100.d0 ! set the number of radial mesh points proportional to number of nodes nrm=100*(nmax+1) do it=1,2 ! number of points to effective infinity t1=log(rm/rmin) t2=log(rmax/rmin) t3=dble(nrm)*t2/t1 nr=int(t3) allocate(r(nr),rho(nr),vr(nr),rwf(nr,2,nst)) ! generate logarithmic radial mesh t2=t1/dble(nrm-1) do ir=1,nr r(ir)=rmin*exp(dble(ir-1)*t2) end do ! solve the Kohn-Sham-Dirac equation for the atom call atom(sol,.true.,zn,nst,n,l,k,occ,3,0,nr,r,eval,rho,vr,rwf) ! recompute the effective infinity do ir=nr,1,-1 if (rho(ir) > 1.d-20) then rmax=1.75d0*r(ir) exit end if end do deallocate(r,rho,vr,rwf) end do ! write the species file call writespecies(symb,name,zn,mass,rmin,rm,rmax,nrm,nst,n,l,k,occ,eval) return 20 continue write(*,*) write(*,'("Error(genspecies): error reading species data")') write(*,*) stop end subroutine elk-10.4.5/src/PaxHeaders/fermisurfbxsf.f900000644000000000000000000000012514760372376015447 xustar0028 mtime=1740764414.6353608 29 atime=1740764413.37935428 28 ctime=1740764414.6353608 elk-10.4.5/src/fermisurfbxsf.f900000644002504400250440000001001714760372376020166 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 F. Cricchio, F. Bultmark and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine fermisurfbxsf use modmain use modomp implicit none ! local variables integer ik,nst,ist integer ist0,ist1,jst0,jst1 integer i1,i2,i3,j1,j2,j3 integer nf,f,i,nthd real(8) e0,e1 ! allocatable arrays real(8), allocatable :: evalfv(:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) ! initialise universal variables call init0 ! no k-point reduction for the collinear case reducek0=reducek if (ndmag == 1) reducek=0 call init1 ! read density and potentials from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! begin parallel loop over reduced k-points set call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evalfv,evecfv,evecsv) & !$OMP NUM_THREADS(nthd) allocate(evalfv(nstfv,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv)) allocate(evecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt !$OMP CRITICAL(fermisurfbxsf_) write(*,'("Info(fermisurfbxsf): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(fermisurfbxsf_) ! solve the first- and second-variational eigenvalue equations call eveqn(ik,evalfv,evecfv,evecsv) ! end loop over reduced k-points set end do !$OMP END DO deallocate(evalfv,evecfv,evecsv) !$OMP END PARALLEL call freethd(nthd) ! if iterative diagonalisation is used the eigenvalues must be reordered if (tefvit.and.(.not.spinpol)) then ! allocate(idx(nstsv),e(nstsv)) do ik=1,nkpt call sort(nstsv,evalsv(:,ik)) end do end if ! number of files to plot (2 for collinear magnetism, 1 otherwise) if (ndmag == 1) then nf=2 else nf=1 end if do f=1,nf if (nf == 2) then if (f == 1) then open(50,file='FERMISURF_UP.bxsf',form='FORMATTED') jst0=1; jst1=nstfv else open(50,file='FERMISURF_DN.bxsf',form='FORMATTED') jst0=nstfv+1; jst1=2*nstfv end if else open(50,file='FERMISURF.bxsf',form='FORMATTED') jst0=1; jst1=nstsv end if ! find the range of eigenvalues which contribute to the Fermi surface (Lars) ist0=jst1; ist1=jst0 do ist=jst0,jst1 e0=minval(evalsv(ist,:)); e1=maxval(evalsv(ist,:)) ! determine if the band crosses the Fermi energy if ((e0 < efermi).and.(e1 > efermi)) then ist0=min(ist0,ist); ist1=max(ist1,ist) end if end do nst=ist1-ist0+1 write(50,'(" BEGIN_INFO")') write(50,'(" # Band-XCRYSDEN-Structure-File for Fermi surface plotting")') write(50,'(" # created by Elk version ",I0,".",I0,".",I0)') version write(50,'(" # Launch as: xcrysden --bxsf FERMISURF(_UP/_DN).bxsf")') write(50,'(" Fermi Energy: ",G18.10)') 0.d0 write(50,'(" END_INFO")') write(50,'(" BEGIN_BLOCK_BANDGRID_3D")') write(50, '(" band_energies")') write(50,'(" BANDGRID_3D_BANDS")') write(50,'(I4)') nst write(50,'(3I6)') ngridk(:)+1 write(50,'(3G18.10)') 0.d0,0.d0,0.d0 do i=1,3 write(50,'(3G18.10)') bvec(:,i) end do do ist=ist0,ist1 write(50,'(" BAND: ",I4)') ist do i1=0,ngridk(1) j1=mod(i1,ngridk(1)) do i2=0,ngridk(2) j2=mod(i2,ngridk(2)) do i3=0,ngridk(3) j3=mod(i3,ngridk(3)) ik=ivkik(j1,j2,j3) write(50,'(G18.10)') evalsv(ist,ik)-efermi end do end do end do end do write(50,'(" END_BANDGRID_3D")') write(50,'(" END_BLOCK_BANDGRID_3D")') close(50) end do write(*,*) write(*,'("Info(fermisurfbxsf):")') if (ndmag == 1) then write(*,'(" 3D Fermi surface data written to FERMISURF_UP.bxsf and & &FERMISURF_DN.bxsf")') else write(*,'(" 3D Fermi surface data written to FERMISURF.bxsf")') end if write(*,'(" for plotting with XCrysDen (Fermi energy set to zero)")') write(*,*) write(*,'(" Launch as: xcrysden --bxsf FERMISURF(_UP/_DN).bxsf")') ! restore original parameters reducek=reducek0 end subroutine elk-10.4.5/src/PaxHeaders/writeexpmat.f900000644000000000000000000000013114760372376015130 xustar0030 mtime=1740764414.636360805 29 atime=1740764413.38135429 30 ctime=1740764414.636360805 elk-10.4.5/src/writeexpmat.f900000644002504400250440000000473014760372376017657 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeexpmat use modmain implicit none ! local variables integer nk,ik,jk,i,j real(8) vgqc(3),gqc real(8) a,b ! allocatable arrays real(8), allocatable :: jlgqr(:,:) complex(8), allocatable :: ylmgq(:),sfacgq(:) complex(8), allocatable :: expmt(:,:),emat(:,:) ! initialise universal variables call init0 call init1 call init2 ! read in the density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! generate the phase factor function exp(iq.r) in the muffin-tins allocate(jlgqr(njcmax,nspecies)) allocate(ylmgq(lmmaxo),sfacgq(natmtot)) allocate(expmt(npcmtmax,natmtot)) call gengqf(1,vecqc,vgqc,gqc,jlgqr,ylmgq,sfacgq) call genexpmt(1,jlgqr,ylmgq,1,sfacgq,expmt) expmt(:,:)=omega*expmt(:,:) deallocate(jlgqr,ylmgq,sfacgq) ! number of k-points to write out if (kstlist(1,1) < 1) then nk=nkpt else nk=nkstlist end if open(50,file='EXPIQR.OUT',form='FORMATTED') write(50,*) write(50,'("q-vector (lattice coordinates) :")') write(50,'(3G18.10)') vecql write(50,'("q-vector (Cartesian coordinates) :")') write(50,'(3G18.10)') vecqc write(50,*) write(50,'(I8," : number of k-points")') nk write(50,'(I6," : number of states per k-point")') nstsv allocate(emat(nstsv,nstsv)) do jk=1,nk if (kstlist(1,1) < 1) then ik=jk else ik=kstlist(1,jk) end if if ((ik < 1).or.(ik > nkpt)) then write(*,*) write(*,'("Error(writeexpiqr): k-point out of range : ",I8)') ik write(*,*) stop end if write(50,*) write(50,'(" k-point (lattice coordinates) :")') write(50,'(3G18.10)') vkl(:,ik) write(50,*) write(50,'(" k-point (Cartesian coordinates) :")') write(50,'(3G18.10)') vkc(:,ik) call genexpmat(vkl(:,ik),expmt,emat) do i=1,nstsv write(50,*) write(50,'(I6," : state i; state j, <...>, |<...>|² below")') i do j=1,nstsv a=dble(emat(i,j)) b=aimag(emat(i,j)) write(50,'(I6,3G18.10)') j,a,b,a**2+b**2 end do end do ! end loop over k-points end do close(50) write(*,*) write(*,'("Info(writeexpmat)")') write(*,'(" < i,k+q | exp(iq.r) | j,k > matrix elements written to & &EXPIQR.OUT")') write(*,'(" for the q-vector in vecql and all k-points in kstlist")') deallocate(expmt,emat) end subroutine elk-10.4.5/src/PaxHeaders/writekpts.f900000644000000000000000000000013014760372376014612 xustar0030 mtime=1740764414.637360811 28 atime=1740764413.3833543 30 ctime=1740764414.637360811 elk-10.4.5/src/writekpts.f900000644002504400250440000000137314760372376017342 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writekpts ! !INTERFACE: subroutine writekpts ! !USES: use modmain ! !DESCRIPTION: ! Writes the $k$-points in lattice coordinates, weights and number of ! ${\bf G+k}$-vectors to the file {\tt KPOINTS.OUT}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! local variables integer ik open(50,file='KPOINTS'//trim(filext),form='FORMATTED') write(50,'(I6," : nkpt; k-point, vkl, wkpt, nmat below")') nkpt do ik=1,nkpt write(50,'(I6,4G18.10,2I8)') ik,vkl(:,ik),wkpt(ik),nmat(:,ik) end do close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/wfcrplot.f900000644000000000000000000000013214760372376014420 xustar0030 mtime=1740764414.638360816 30 atime=1740764413.384354306 30 ctime=1740764414.638360816 elk-10.4.5/src/wfcrplot.f900000644002504400250440000000177114760372376017150 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wfcrplot use modmain implicit none ! local variables integer ist,is,ia,ias,ir character(256) fname ! initialise universal variables call init0 ! read density and potentials from file call readstate ! generate the core wavefunctions call gencore do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(fname,'("WFCORE_S",I2.2,"_A",I4.4,".OUT")') is,ia open(50,file=trim(fname),form='FORMATTED') do ist=1,nstsp(is) if (spcore(ist,is)) then do ir=1,nrsp(is) write(50,'(2G18.10)') rsp(ir,is),rwfcr(ir,1,ist,ias) end do write(50,*) end if end do close(50) end do end do write(*,*) write(*,'("Info(wfcrplot):")') write(*,'(" Core state wavefunctions written to WFCORE_Sss_Aaaaa.OUT")') write(*,'(" for all species and atoms")') end subroutine elk-10.4.5/src/PaxHeaders/writedos.f900000644000000000000000000000013214760372376014420 xustar0030 mtime=1740764414.639360821 30 atime=1740764413.386354316 30 ctime=1740764414.639360821 elk-10.4.5/src/writedos.f900000644002504400250440000000331314760372376017142 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writedos use modmain implicit none ! initialise universal variables call init0 call init1 ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the eigenvalues and occupation numbers from file call readevalsv if (dosocc) call readoccsv ! generate the partial and total DOS and write to file call dos('.OUT',dosocc,occsv) write(*,*) write(*,'("Info(writedos):")') write(*,'(" Total density of states written to TDOS.OUT")') if (tpdos) then write(*,*) write(*,'(" Partial density of states written to PDOS_Sss_Aaaaa.OUT")') write(*,'(" for all species and atoms")') if (dosmsum) then write(*,'(" PDOS summed over m")') end if if (dosssum) then write(*,'(" PDOS summed over spin")') end if write(*,*) write(*,'(" Spin-quantisation axis : ",3G18.10)') sqados(:) if (lmirep) then write(*,*) write(*,'(" Eigenvalues of a random matrix in the Yₗₘ basis symmetrised")') write(*,'(" with the site symmetries written to ELMIREP.OUT for all")') write(*,'(" species and atoms. Degenerate eigenvalues correspond to")') write(*,'(" irreducible representations of each site symmetry group")') end if write(*,*) write(*,'(" Interstitial density of states written to IDOS.OUT")') end if write(*,*) write(*,'(" Fermi energy is at zero in plots")') write(*,*) write(*,'(" DOS units are states/Hartree/unit cell")') end subroutine elk-10.4.5/src/PaxHeaders/energykncr.f900000644000000000000000000000013214760372376014727 xustar0030 mtime=1740764414.640360826 30 atime=1740764413.388354326 30 ctime=1740764414.640360826 elk-10.4.5/src/energykncr.f900000644002504400250440000000224014760372376017447 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine energykncr use modmain implicit none integer ist,is,ias integer nr,nri,ir,i ! automatic arrays real(8) rfmt(npmtmax) ! external functions real(8), external :: rfmtinp ! calculate the kinetic energy for core states engykncr=0.d0 do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) ! sum of core eigenvalues do ist=1,nstsp(is) if (spcore(ist,is)) engykncr=engykncr+occcr(ist,ias)*evalcr(ist,ias) end do ! core density rfmt(1:npmt(is))=0.d0 i=1 if (spincore) then ! spin-polarised core do ir=1,nri rfmt(i)=rhocr(ir,ias,1)+rhocr(ir,ias,2) i=i+lmmaxi end do do ir=nri+1,nr rfmt(i)=rhocr(ir,ias,1)+rhocr(ir,ias,2) i=i+lmmaxo end do else ! spin-unpolarised core do ir=1,nri rfmt(i)=rhocr(ir,ias,1) i=i+lmmaxi end do do ir=nri+1,nr rfmt(i)=rhocr(ir,ias,1) i=i+lmmaxo end do end if engykncr=engykncr-rfmtinp(nr,nri,wr2mt(:,is),rfmt,vsmt(:,ias)) end do end subroutine elk-10.4.5/src/PaxHeaders/ggamt_1.f900000644000000000000000000000013214760372376014077 xustar0030 mtime=1740764414.641360832 30 atime=1740764413.390354337 30 ctime=1740764414.641360832 elk-10.4.5/src/ggamt_1.f900000644002504400250440000000305714760372376016626 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggamt_1 ! !INTERFACE: subroutine ggamt_1(tsh,is,np,rho,grho,g2rho,g3rho) ! !USES: use modmain ! !DESCRIPTION: ! Spin-unpolarised version of {\tt ggamt\_sp\_1}. ! ! !REVISION HISTORY: ! Created November 2009 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: is,np real(8), intent(in) :: rho(np) real(8), intent(out) :: grho(np),g2rho(np),g3rho(np) ! local variables integer nr,nri,i ! automatic arrays real(8) grfmt(np,3),gvrho(np,3),rfmt1(np),rfmt2(np) nr=nrmt(is) nri=nrmti(is) ! |grad rho| if (tsh) then call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rho,np,grfmt) else call rfsht(nr,nri,rho,rfmt1) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) end if do i=1,3 call rbsht(nr,nri,grfmt(:,i),gvrho(:,i)) end do grho(1:np)=sqrt(gvrho(1:np,1)**2+gvrho(1:np,2)**2+gvrho(1:np,3)**2) ! grad^2 rho in spherical coordinates if (tsh) then call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rho,rfmt2) else call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt1,rfmt2) end if call rbsht(nr,nri,rfmt2,g2rho) ! (grad rho).(grad |grad rho|) call rfsht(nr,nri,grho,rfmt2) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt2,np,grfmt) g3rho(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) g3rho(1:np)=g3rho(1:np)+gvrho(1:np,i)*rfmt2(1:np) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggair_1.f900000644000000000000000000000013214760372376014071 xustar0030 mtime=1740764414.643360842 30 atime=1740764413.391354342 30 ctime=1740764414.643360842 elk-10.4.5/src/ggair_1.f900000644002504400250440000000306214760372376016614 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggair_1 ! !INTERFACE: subroutine ggair_1(rho,grho,g2rho,g3rho) ! !USES: use modmain ! !DESCRIPTION: ! Spin-unpolarised version of {\tt ggair\_sp\_1}. ! ! !REVISION HISTORY: ! Created November 2009 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rho(ngtot) real(8), intent(out) :: grho(ngtot),g2rho(ngtot),g3rho(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays real(8), allocatable :: gvrho(:,:),rfir(:) complex(8), allocatable :: zfft1(:),zfft2(:) allocate(gvrho(ngtot,3),rfir(ngtot)) allocate(zfft1(nfgrz),zfft2(nfgrz)) call rzfftifc(3,ngridg,-1,rho,zfft1) ! |grad rho| do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,gvrho(:,i),zfft2) end do grho(:)=sqrt(gvrho(:,1)**2+gvrho(:,2)**2+gvrho(:,3)**2) ! grad^2 rho do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=-(gc(ig)**2)*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,g2rho,zfft2) ! (grad rho).(grad |grad rho|) call rzfftifc(3,ngridg,-1,grho,zfft1) g3rho(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir,zfft2) g3rho(:)=g3rho(:)+gvrho(:,i)*rfir(:) end do deallocate(gvrho,rfir,zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggamt_sp_1.f900000644000000000000000000000013214760372376014601 xustar0030 mtime=1740764414.644360847 30 atime=1740764413.393354352 30 ctime=1740764414.644360847 elk-10.4.5/src/ggamt_sp_1.f900000644002504400250440000000775314760372376017337 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggamt_sp_1 ! !INTERFACE: subroutine ggamt_sp_1(is,np,rhoup,rhodn,grho,gup,gdn,g2up,g2dn,g3rho,g3up,g3dn) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! is : species number (in,integer) ! np : number of muffin-tin points (in,integer) ! rhoup : spin-up density in spherical coordinates (in,real(np)) ! rhodn : spin-down density (in,real(np)) ! grho : |grad rho| (out,real(np)) ! gup : |grad rhoup| (out,real(np)) ! gdn : |grad rhodn| (out,real(np)) ! g2up : grad^2 rhoup (out,real(np)) ! g2dn : grad^2 rhodn (out,real(np)) ! g3rho : (grad rho).(grad |grad rho|) (out,real(np)) ! g3up : (grad rhoup).(grad |grad rhoup|) (out,real(np)) ! g3dn : (grad rhodn).(grad |grad rhodn|) (out,real(np)) ! !DESCRIPTION: ! Computes $|\nabla\rho|$, $|\nabla\rho^{\uparrow}|$, ! $|\nabla\rho^{\downarrow}|$, $\nabla^2\rho^{\uparrow}$, ! $\nabla^2\rho^{\downarrow}$, $\nabla\rho\cdot(\nabla|\nabla\rho|)$, ! $\nabla\rho^{\uparrow}\cdot(\nabla|\nabla\rho^{\uparrow}|)$ and ! $\nabla\rho^{\downarrow}\cdot(\nabla|\nabla\rho^{\downarrow}|)$ ! for a muffin-tin charge density, as required by the generalised gradient ! approximation functionals of type 1 for spin-polarised densities. The input ! densities and output gradients are in terms of spherical coordinates. See ! routines {\tt potxc} and {\tt modxcifc}. ! ! !REVISION HISTORY: ! Created April 2004 (JKD) ! Simplified and improved, October 2009 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,np real(8), intent(in) :: rhoup(np),rhodn(np) real(8), intent(out) :: grho(np),gup(np),gdn(np) real(8), intent(out) :: g2up(np),g2dn(np) real(8), intent(out) :: g3rho(np),g3up(np),g3dn(np) ! local variables integer nr,nri,i ! automatic arrays real(8) grfmt(np,3),gvup(np,3),gvdn(np,3) real(8) rfmt1(np),rfmt2(np) nr=nrmt(is) nri=nrmti(is) !----------------! ! rho up ! !----------------! ! convert rhoup to spherical harmonics call rfsht(nr,nri,rhoup,rfmt1) ! grad rhoup in spherical coordinates call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) do i=1,3 call rbsht(nr,nri,grfmt(:,i),gvup(:,i)) end do ! |grad rhoup| gup(1:np)=sqrt(gvup(1:np,1)**2+gvup(1:np,2)**2+gvup(1:np,3)**2) ! grad^2 rhoup in spherical coordinates call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt1,rfmt2) call rbsht(nr,nri,rfmt2,g2up) ! (grad rhoup).(grad |grad rhoup|) call rfsht(nr,nri,gup,rfmt1) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) g3up(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt1) g3up(1:np)=g3up(1:np)+gvup(1:np,i)*rfmt1(1:np) end do !------------------! ! rho down ! !------------------! ! convert rhodn to spherical harmonics call rfsht(nr,nri,rhodn,rfmt1) ! grad rhodn in spherical coordinates call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) do i=1,3 call rbsht(nr,nri,grfmt(:,i),gvdn(:,i)) end do gdn(1:np)=sqrt(gvdn(1:np,1)**2+gvdn(1:np,2)**2+gvdn(1:np,3)**2) ! grad^2 rhodn in spherical coordinates call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt1,rfmt2) call rbsht(nr,nri,rfmt2,g2dn) ! (grad rhodn).(grad |grad rhodn|) call rfsht(nr,nri,gdn,rfmt1) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) g3dn(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt1) g3dn(1:np)=g3dn(1:np)+gvdn(1:np,i)*rfmt1(1:np) end do !-------------! ! rho ! !-------------! ! |grad rho| grho(1:np)=sqrt((gvup(1:np,1)+gvdn(1:np,1))**2 & +(gvup(1:np,2)+gvdn(1:np,2))**2 & +(gvup(1:np,3)+gvdn(1:np,3))**2) ! (grad rho).(grad |grad rho|) call rfsht(nr,nri,grho,rfmt1) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) g3rho(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt1) g3rho(1:np)=g3rho(1:np)+(gvup(1:np,i)+gvdn(1:np,i))*rfmt1(1:np) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggair_sp_1.f900000644000000000000000000000013214760372376014573 xustar0030 mtime=1740764414.645360852 30 atime=1740764413.394354357 30 ctime=1740764414.645360852 elk-10.4.5/src/ggair_sp_1.f900000644002504400250440000001005314760372376017314 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggair_sp_1 ! !INTERFACE: subroutine ggair_sp_1(rhoup,rhodn,grho,gup,gdn,g2up,g2dn,g3rho,g3up,g3dn) ! !INPUT/OUTPUT PARAMETERS: ! rhoup : spin-up density (in,real(ngtot)) ! rhodn : spin-down density (in,real(ngtot)) ! grho : |grad rho| (out,real(ngtot)) ! gup : |grad rhoup| (out,real(ngtot)) ! gdn : |grad rhodn| (out,real(ngtot)) ! g2up : grad^2 rhoup (out,real(ngtot)) ! g2dn : grad^2 rhodn (out,real(ngtot)) ! g3rho : (grad rho).(grad |grad rho|) (out,real(ngtot)) ! g3up : (grad rhoup).(grad |grad rhoup|) (out,real(ngtot)) ! g3dn : (grad rhodn).(grad |grad rhodn|) (out,real(ngtot)) ! !DESCRIPTION: ! Computes $|\nabla\rho|$, $|\nabla\rho^{\uparrow}|$, ! $|\nabla\rho^{\downarrow}|$, $\nabla^2\rho^{\uparrow}$, ! $\nabla^2\rho^{\downarrow}$, $\nabla\rho\cdot(\nabla|\nabla\rho|)$, ! $\nabla\rho^{\uparrow}\cdot(\nabla|\nabla\rho^{\uparrow}|)$ and ! $\nabla\rho^{\downarrow}\cdot(\nabla|\nabla\rho^{\downarrow}|)$ for the ! interstitial charge density, as required by the generalised gradient ! approximation functionals of type 1 for spin-polarised densities. See ! routines {\tt potxc} and {\tt modxcifc}. ! ! !REVISION HISTORY: ! Created October 2004 (JKD) ! Simplified and improved, October 2009 (JKD) !EOP !BOC use modmain implicit none ! arguments real(8), intent(in) :: rhoup(ngtot),rhodn(ngtot) real(8), intent(out) :: grho(ngtot),gup(ngtot),gdn(ngtot) real(8), intent(out) :: g2up(ngtot),g2dn(ngtot) real(8), intent(out) :: g3rho(ngtot),g3up(ngtot),g3dn(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays real(8), allocatable :: gvup(:,:),gvdn(:,:),rfir(:) complex(8), allocatable :: zfft1(:),zfft2(:) allocate(gvup(ngtot,3),gvdn(ngtot,3),rfir(ngtot)) allocate(zfft1(nfgrz),zfft2(nfgrz)) !----------------! ! rho up ! !----------------! call rzfftifc(3,ngridg,-1,rhoup,zfft1) ! |grad rhoup| do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,gvup(:,i),zfft2) end do gup(:)=sqrt(gvup(:,1)**2+gvup(:,2)**2+gvup(:,3)**2) ! grad^2 rhoup do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=-(gc(ig)**2)*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,g2up,zfft2) ! (grad rhoup).(grad |grad rhoup|) call rzfftifc(3,ngridg,-1,gup,zfft1) g3up(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir,zfft2) g3up(:)=g3up(:)+gvup(:,i)*rfir(:) end do !------------------! ! rho down ! !------------------! call rzfftifc(3,ngridg,-1,rhodn,zfft1) ! |grad rhodn| do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,gvdn(:,i),zfft2) end do gdn(:)=sqrt(gvdn(:,1)**2+gvdn(:,2)**2+gvdn(:,3)**2) ! grad^2 rhodn do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=-(gc(ig)**2)*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,g2dn,zfft2) ! (grad rhodn).(grad |grad rhodn|) call rzfftifc(3,ngridg,-1,gdn,zfft1) g3dn(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir,zfft2) g3dn(:)=g3dn(:)+gvdn(:,i)*rfir(:) end do !-------------! ! rho ! !-------------! ! |grad rho| grho(:)=sqrt((gvup(:,1)+gvdn(:,1))**2 & +(gvup(:,2)+gvdn(:,2))**2 & +(gvup(:,3)+gvdn(:,3))**2) ! (grad rho).(grad |grad rho|) call rzfftifc(3,ngridg,-1,grho,zfft1) g3rho(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir,zfft2) g3rho(:)=g3rho(:)+(gvup(:,i)+gvdn(:,i))*rfir(:) end do deallocate(gvup,gvdn,rfir,zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggamt_2a.f900000644000000000000000000000013214760372376014241 xustar0030 mtime=1740764414.646360857 30 atime=1740764413.396354368 30 ctime=1740764414.646360857 elk-10.4.5/src/ggamt_2a.f900000644002504400250440000000253414760372376016767 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggamt_2a ! !INTERFACE: subroutine ggamt_2a(tsh,is,np,rho,g2rho,gvrho,grho2) ! !USES: use modmain ! !DESCRIPTION: ! Spin-unpolarised version of {\tt ggamt\_sp\_2a}. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments logical, intent(in) :: tsh integer, intent(in) :: is,np real(8), intent(in) :: rho(np) real(8), intent(out) :: g2rho(np),gvrho(np,3),grho2(np) ! local variables integer nr,nri,i ! automatic arrays real(8) grfmt(np,3),rfmt1(np),rfmt2(np) nr=nrmt(is) nri=nrmti(is) ! compute grad^2 rho in spherical coordinates if (tsh) then call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rho,rfmt2) else call rfsht(nr,nri,rho,rfmt1) call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt1,rfmt2) end if call rbsht(nr,nri,rfmt2,g2rho) ! compute grad rho in spherical coordinates if (tsh) then call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rho,np,grfmt) else call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) end if do i=1,3 call rbsht(nr,nri,grfmt(:,i),gvrho(:,i)) end do ! (grad rho)^2 grho2(1:np)=gvrho(1:np,1)**2+gvrho(1:np,2)**2+gvrho(1:np,3)**2 end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggair_2a.f900000644000000000000000000000013214760372376014233 xustar0030 mtime=1740764414.647360863 30 atime=1740764413.398354378 30 ctime=1740764414.647360863 elk-10.4.5/src/ggair_2a.f900000644002504400250440000000240314760372376016754 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggair_2a ! !INTERFACE: subroutine ggair_2a(rho,g2rho,gvrho,grho2) ! !USES: use modmain ! !DESCRIPTION: ! Spin-unpolarised version of {\tt ggair\_sp\_2a}. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rho(ngtot) real(8), intent(out) :: g2rho(ngtot),gvrho(ngtot,3),grho2(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays complex(8), allocatable :: zfft1(:),zfft2(:) allocate(zfft1(nfgrz),zfft2(nfgrz)) ! Fourier transform density to G-space call rzfftifc(3,ngridg,-1,rho,zfft1) ! grad^2 rho do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=-(gc(ig)**2)*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,g2rho,zfft2) ! grad rho do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,gvrho(:,i),zfft2) end do ! (grad rho)^2 grho2(:)=gvrho(:,1)**2+gvrho(:,2)**2+gvrho(:,3)**2 deallocate(zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggamt_2b.f900000644000000000000000000000013214760372376014242 xustar0030 mtime=1740764414.648360868 30 atime=1740764413.399354383 30 ctime=1740764414.648360868 elk-10.4.5/src/ggamt_2b.f900000644002504400250440000000323414760372376016766 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggamt_2b ! !INTERFACE: subroutine ggamt_2b(is,np,g2rho,gvrho,vx,vc,dxdgr2,dcdgr2) ! !USES: use modmain ! !DESCRIPTION: ! Spin-unpolarised version of {\tt ggamt\_sp\_2b}. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,np real(8), intent(in) :: g2rho(np),gvrho(np,3) real(8), intent(inout) :: vx(np),vc(np) real(8), intent(in) :: dxdgr2(np),dcdgr2(np) ! local variables integer nr,nri,i ! automatic arrays real(8) rfmt1(np),rfmt2(np),grfmt(np,3) nr=nrmt(is) nri=nrmti(is) !------------------! ! exchange ! !------------------! ! convert dxdgr2 to spherical harmonics call rfsht(nr,nri,dxdgr2,rfmt1) ! compute grad dxdgr2 call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dxdgr2).(grad rho) in spherical coordinates rfmt1(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) rfmt1(1:np)=rfmt1(1:np)+rfmt2(1:np)*gvrho(1:np,i) end do vx(1:np)=vx(1:np)-2.d0*(rfmt1(1:np)+dxdgr2(1:np)*g2rho(1:np)) !---------------------! ! correlation ! !---------------------! ! convert dcdgr2 to spherical harmonics call rfsht(nr,nri,dcdgr2,rfmt1) ! compute grad dcdgr2 call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dcdgr2).(grad rho) in spherical coordinates rfmt1(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) rfmt1(1:np)=rfmt1(1:np)+rfmt2(1:np)*gvrho(1:np,i) end do vc(1:np)=vc(1:np)-2.d0*(rfmt1(1:np)+dcdgr2(1:np)*g2rho(1:np)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggair_2b.f900000644000000000000000000000013214760372376014234 xustar0030 mtime=1740764414.649360873 30 atime=1740764413.401354394 30 ctime=1740764414.649360873 elk-10.4.5/src/ggair_2b.f900000644002504400250440000000321014760372376016752 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggair_2b ! !INTERFACE: subroutine ggair_2b(g2rho,gvrho,vx,vc,dxdgr2,dcdgr2) ! !USES: use modmain ! !DESCRIPTION: ! Spin-unpolarised version of {\tt ggair\_sp\_2b}. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments real(8), intent(in) :: g2rho(ngtot),gvrho(ngtot,3) real(8), intent(inout) :: vx(ngtot),vc(ngtot) real(8), intent(in) :: dxdgr2(ngtot),dcdgr2(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays real(8), allocatable :: rfir1(:),rfir2(:) complex(8), allocatable :: zfft1(:),zfft2(:) allocate(rfir1(ngtot),rfir2(ngtot)) allocate(zfft1(nfgrz),zfft2(nfgrz)) !------------------! ! exchange ! !------------------! ! compute grad dxdgr2 call rzfftifc(3,ngridg,-1,dxdgr2,zfft1) ! (grad dxdgr2).(grad rho) rfir1(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) rfir1(:)=rfir1(:)+rfir2(:)*gvrho(:,i) end do vx(:)=vx(:)-2.d0*(rfir1(:)+dxdgr2(:)*g2rho(:)) !---------------------! ! correlation ! !---------------------! ! compute grad dcdgr2 call rzfftifc(3,ngridg,-1,dcdgr2,zfft1) ! (grad dcdgr2).(grad rho) rfir1(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) rfir1(:)=rfir1(:)+rfir2(:)*gvrho(:,i) end do vc(:)=vc(:)-2.d0*(rfir1(:)+dcdgr2(:)*g2rho(:)) deallocate(rfir1,rfir2,zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggamt_sp_2a.f900000644000000000000000000000013214760372376014743 xustar0030 mtime=1740764414.651360883 30 atime=1740764413.402354399 30 ctime=1740764414.651360883 elk-10.4.5/src/ggamt_sp_2a.f900000644002504400250440000001017314760372376017467 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggamt_sp_2a ! !INTERFACE: subroutine ggamt_sp_2a(is,np,rhoup,rhodn,g2up,g2dn,gvup,gvdn,gup2,gdn2,gupdn) ! !USES: use modmain ! !DESCRIPTION: ! Computes the muffin-tin gradients $\nabla^2\rho^{\uparrow}$, ! $\nabla^2\rho^{\downarrow}$, $\nabla\rho^{\uparrow}$, ! $\nabla\rho^{\downarrow}$, $(\nabla\rho^{\uparrow})^2$, ! $(\nabla\rho^{\downarrow})^2$ and ! $\nabla\rho^{\uparrow}\cdot\nabla\rho^{\downarrow}$, which are passed in to ! GGA functional subroutines of type 2. The exchange-correlation energy in ! these routines has the functional form ! $$ E_{xc}[\rho^{\uparrow},\rho^{\downarrow}]=\int d^3r\,\hat{\epsilon}_{xc} ! \bigl(\rho^{\uparrow}({\bf r}),\rho^{\downarrow}({\bf r}), ! (\nabla\rho^{\uparrow}({\bf r}))^2,(\nabla\rho^{\downarrow}({\bf r}))^2, ! \nabla\rho^{\uparrow}({\bf r}) ! \cdot\nabla\rho^{\downarrow}({\bf r})\bigr), $$ ! where $\hat{\epsilon}_{xc}({\bf r})=\epsilon_{xc}({\bf r})\rho({\bf r})$ is ! the xc energy per unit volume, with $\epsilon_{xc}$ being the xc energy per ! electron, and $\rho=\rho^{\uparrow}+\rho^{\downarrow}$. From the gradients ! above, type 2 GGA routines return $\epsilon_{xc}$, but not directly the xc ! potentials. Instead they generate the derivatives ! $\partial\hat{\epsilon}_{xc}/\partial\rho^{\uparrow}({\bf r})$, ! $\partial\hat{\epsilon}_{xc}/\partial(\nabla\rho^{\uparrow}({\bf r}))^2$, ! and the same for down spin, as well as ! $\partial\hat{\epsilon}_{xc}/\partial(\nabla\rho^{\uparrow}({\bf r}) ! \cdot\nabla\rho^{\downarrow}({\bf r}))$. In a post-processing step invoked ! by {\tt ggamt\_sp\_2b}, integration by parts is used to obtain the xc ! potential explicitly with ! \begin{align*} ! V_{xc}^{\uparrow}({\bf r})=&\frac{\partial\hat{\epsilon}_{xc}}{\partial ! \rho^{\uparrow}({\bf r})}-2\left(\nabla\frac{\partial\hat{\epsilon}_{xc}} ! {\partial(\nabla\rho^{\uparrow})^2}\right)\cdot\nabla\rho^{\uparrow} ! -2\frac{\hat{\epsilon}_{xc}}{\partial(\nabla\rho^{\uparrow})^2}\nabla^2 ! \rho^{\uparrow}\\ ! &-\left(\nabla\frac{\hat{\epsilon}_{xc}}{\partial(\nabla\rho^{\uparrow} ! \cdot\nabla\rho^{\downarrow})}\right)\cdot\nabla\rho^{\downarrow} ! -\frac{\partial\hat{\epsilon}_{xc}}{\partial(\nabla\rho^{\uparrow}\cdot ! \nabla\rho^{\downarrow})}\nabla^2\rho^{\downarrow}, ! \end{align*} ! and similarly for $V_{xc}^{\downarrow}$. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,np real(8), intent(in) :: rhoup(np),rhodn(np) real(8), intent(out) :: g2up(np),g2dn(np) real(8), intent(out) :: gvup(np,3),gvdn(np,3) real(8), intent(out) :: gup2(np),gdn2(np),gupdn(np) ! local variables integer nr,nri,i ! automatic arrays real(8) rfmt1(np),rfmt2(np),grfmt(np,3) nr=nrmt(is) nri=nrmti(is) !----------------! ! rho up ! !----------------! ! convert rhoup to spherical harmonics call rfsht(nr,nri,rhoup,rfmt1) ! compute grad^2 rhoup in spherical coordinates call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt1,rfmt2) call rbsht(nr,nri,rfmt2,g2up) ! grad rhoup in spherical coordinates call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) do i=1,3 call rbsht(nr,nri,grfmt(:,i),gvup(:,i)) end do ! (grad rhoup)^2 gup2(1:np)=gvup(1:np,1)**2+gvup(1:np,2)**2+gvup(1:np,3)**2 !------------------! ! rho down ! !------------------! ! convert rhodn to spherical harmonics call rfsht(nr,nri,rhodn,rfmt1) ! compute grad^2 rhodn in spherical coordinates call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt1,rfmt2) call rbsht(nr,nri,rfmt2,g2dn) ! grad rhodn in spherical coordinates call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) do i=1,3 call rbsht(nr,nri,grfmt(:,i),gvdn(:,i)) end do ! (grad rhodn)^2 gdn2(1:np)=gvdn(1:np,1)**2+gvdn(1:np,2)**2+gvdn(1:np,3)**2 ! (grad rhoup).(grad rhodn) gupdn(1:np)=gvup(1:np,1)*gvdn(1:np,1) & +gvup(1:np,2)*gvdn(1:np,2) & +gvup(1:np,3)*gvdn(1:np,3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggair_sp_2a.f900000644000000000000000000000013214760372376014735 xustar0030 mtime=1740764414.652360889 30 atime=1740764413.404354409 30 ctime=1740764414.652360889 elk-10.4.5/src/ggair_sp_2a.f900000644002504400250440000000464114760372376017464 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggair_sp_2a ! !INTERFACE: subroutine ggair_sp_2a(rhoup,rhodn,g2up,g2dn,gvup,gvdn,gup2,gdn2,gupdn) ! !USES: use modmain ! !DESCRIPTION: ! Computes the interstitial gradients $\nabla^2\rho^{\uparrow}$, ! $\nabla^2\rho^{\downarrow}$, $\nabla\rho^{\uparrow}$, ! $\nabla\rho^{\downarrow}$, $(\nabla\rho^{\uparrow})^2$, ! $(\nabla\rho^{\downarrow})^2$ and ! $\nabla\rho^{\uparrow}\cdot\nabla\rho^{\downarrow}$. These are used for GGA ! functionals of type 2 and meta-GGA. See {\tt ggamt\_sp\_2a} for details. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rhoup(ngtot),rhodn(ngtot) real(8), intent(out) :: g2up(ngtot),g2dn(ngtot) real(8), intent(out) :: gvup(ngtot,3),gvdn(ngtot,3) real(8), intent(out) :: gup2(ngtot),gdn2(ngtot),gupdn(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays complex(8), allocatable :: zfft1(:),zfft2(:) allocate(zfft1(nfgrz),zfft2(nfgrz)) !----------------! ! rho up ! !----------------! call rzfftifc(3,ngridg,-1,rhoup,zfft1) ! compute grad^2 rhoup do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=-(gc(ig)**2)*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,g2up,zfft2) ! grad rhoup do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,gvup(:,i),zfft2) end do ! (grad rhoup)^2 gup2(:)=gvup(:,1)**2+gvup(:,2)**2+gvup(:,3)**2 !------------------! ! rho down ! !------------------! call rzfftifc(3,ngridg,-1,rhodn,zfft1) ! compute grad^2 rhodn do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=-(gc(ig)**2)*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,g2dn,zfft2) ! grad rhodn do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do call rzfftifc(3,ngridg,1,gvdn(:,i),zfft2) end do ! (grad rhodn)^2 gdn2(:)=gvdn(:,1)**2+gvdn(:,2)**2+gvdn(:,3)**2 ! (grad rhoup).(grad rhodn) gupdn(:)=gvup(:,1)*gvdn(:,1)+gvup(:,2)*gvdn(:,2)+gvup(:,3)*gvdn(:,3) deallocate(zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggamt_sp_2b.f900000644000000000000000000000013114760372376014743 xustar0030 mtime=1740764414.653360894 29 atime=1740764413.40635442 30 ctime=1740764414.653360894 elk-10.4.5/src/ggamt_sp_2b.f900000644002504400250440000000706414760372376017475 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggamt_sp_2b ! !INTERFACE: subroutine ggamt_sp_2b(is,np,g2up,g2dn,gvup,gvdn,vxup,vxdn,vcup,vcdn,dxdgu2, & dxdgd2,dxdgud,dcdgu2,dcdgd2,dcdgud) ! !USES: use modmain ! !DESCRIPTION: ! Post processing step of muffin-tin gradients for GGA type 2. See routine ! {\tt ggamt\_sp\_2a} for full details. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,np real(8), intent(in) :: g2up(np),g2dn(np) real(8), intent(in) :: gvup(np,3),gvdn(np,3) real(8), intent(inout) :: vxup(np),vxdn(np) real(8), intent(inout) :: vcup(np),vcdn(np) real(8), intent(in) :: dxdgu2(np),dxdgd2(np),dxdgud(np) real(8), intent(in) :: dcdgu2(np),dcdgd2(np),dcdgud(np) ! local variables integer nr,nri,i ! automatic arrays real(8) rfmt1(np),rfmt2(np),grfmt(np,3) nr=nrmt(is) nri=nrmti(is) !------------------! ! exchange ! !------------------! ! convert dxdgu2 to spherical harmonics call rfsht(nr,nri,dxdgu2,rfmt1) ! compute grad dxdgu2 call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dxdgu2).(grad rhoup) in spherical coordinates rfmt1(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) rfmt1(1:np)=rfmt1(1:np)+rfmt2(1:np)*gvup(1:np,i) end do vxup(1:np)=vxup(1:np)-2.d0*(rfmt1(1:np)+dxdgu2(1:np)*g2up(1:np)) & -dxdgud(1:np)*g2dn(1:np) ! convert dxdgd2 to spherical harmonics call rfsht(nr,nri,dxdgd2,rfmt1) ! compute grad dxdgd2 call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dxdgd2).(grad rhodn) in spherical coordinates rfmt1(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) rfmt1(1:np)=rfmt1(1:np)+rfmt2(1:np)*gvdn(1:np,i) end do vxdn(1:np)=vxdn(1:np)-2.d0*(rfmt1(1:np)+dxdgd2(1:np)*g2dn(1:np)) & -dxdgud(1:np)*g2up(1:np) ! convert dxdgud to spherical harmonics call rfsht(nr,nri,dxdgud,rfmt1) ! compute grad dxdgud call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dxdgud).(grad rhodn) and (grad dxdgud).(grad rhoup) do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt1) vxup(1:np)=vxup(1:np)-rfmt1(1:np)*gvdn(1:np,i) vxdn(1:np)=vxdn(1:np)-rfmt1(1:np)*gvup(1:np,i) end do !---------------------! ! correlation ! !---------------------! ! convert dcdgu2 to spherical harmonics call rfsht(nr,nri,dcdgu2,rfmt1) ! compute grad dcdgu2 call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dcdgu2).(grad rhoup) in spherical coordinates rfmt1(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) rfmt1(1:np)=rfmt1(1:np)+rfmt2(1:np)*gvup(1:np,i) end do vcup(1:np)=vcup(1:np)-2.d0*(rfmt1(1:np)+dcdgu2(1:np)*g2up(1:np)) & -dcdgud(1:np)*g2dn(1:np) ! convert dcdgd2 to spherical harmonics call rfsht(nr,nri,dcdgd2,rfmt1) ! compute grad dcdgd2 call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dcdgd2).(grad rhodn) in spherical coordinates rfmt1(1:np)=0.d0 do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt2) rfmt1(1:np)=rfmt1(1:np)+rfmt2(1:np)*gvdn(1:np,i) end do vcdn(1:np)=vcdn(1:np)-2.d0*(rfmt1(1:np)+dcdgd2(1:np)*g2dn(1:np)) & -dcdgud(1:np)*g2up(1:np) ! convert dcdgud to spherical harmonics call rfsht(nr,nri,dcdgud,rfmt1) ! compute grad dcdgud call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt1,np,grfmt) ! (grad dcdgud).(grad rhodn) and (grad dcdgud).(grad rhoup) do i=1,3 call rbsht(nr,nri,grfmt(:,i),rfmt1) vcup(1:np)=vcup(1:np)-rfmt1(1:np)*gvdn(1:np,i) vcdn(1:np)=vcdn(1:np)-rfmt1(1:np)*gvup(1:np,i) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/ggair_sp_2b.f900000644000000000000000000000013214760372376014736 xustar0030 mtime=1740764414.654360899 30 atime=1740764413.407354425 30 ctime=1740764414.654360899 elk-10.4.5/src/ggair_sp_2b.f900000644002504400250440000000647014760372376017467 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: ggair_sp_2b ! !INTERFACE: subroutine ggair_sp_2b(g2up,g2dn,gvup,gvdn,vxup,vxdn,vcup,vcdn,dxdgu2,dxdgd2, & dxdgud,dcdgu2,dcdgd2,dcdgud) ! !USES: use modmain ! !DESCRIPTION: ! Post processing step of interstitial gradients for GGA type 2. See routine ! {\tt ggamt\_sp\_2a} for full details. ! ! !REVISION HISTORY: ! Created November 2009 (JKD and TMcQ) !EOP !BOC implicit none real(8), intent(in) :: g2up(ngtot),g2dn(ngtot) real(8), intent(in) :: gvup(ngtot,3),gvdn(ngtot,3) real(8), intent(inout) :: vxup(ngtot),vxdn(ngtot) real(8), intent(inout) :: vcup(ngtot),vcdn(ngtot) real(8), intent(in) :: dxdgu2(ngtot),dxdgd2(ngtot),dxdgud(ngtot) real(8), intent(in) :: dcdgu2(ngtot),dcdgd2(ngtot),dcdgud(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays real(8), allocatable :: rfir1(:),rfir2(:) complex(8), allocatable :: zfft1(:),zfft2(:) allocate(rfir1(ngtot),rfir2(ngtot)) allocate(zfft1(nfgrz),zfft2(nfgrz)) !------------------! ! exchange ! !------------------! ! compute grad dxdgu2 call rzfftifc(3,ngridg,-1,dxdgu2,zfft1) ! (grad dxdgu2).(grad rhoup) rfir1(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) rfir1(:)=rfir1(:)+rfir2(:)*gvup(:,i) end do vxup(:)=vxup(:)-2.d0*(rfir1(:)+dxdgu2(:)*g2up(:))-dxdgud(:)*g2dn(:) ! compute grad dxdgd2 call rzfftifc(3,ngridg,-1,dxdgd2,zfft1) ! (grad dxdgd2).(grad rhodn) rfir1(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) rfir1(:)=rfir1(:)+rfir2(:)*gvdn(:,i) end do vxdn(:)=vxdn(:)-2.d0*(rfir1(:)+dxdgd2(:)*g2dn(:))-dxdgud(:)*g2up(:) ! compute grad dxdgud call rzfftifc(3,ngridg,-1,dxdgud,zfft1) ! (grad dxdgud).(grad rhodn) and (grad dxdgud).(grad rhoup) do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) vxup(:)=vxup(:)-rfir2(:)*gvdn(:,i) vxdn(:)=vxdn(:)-rfir2(:)*gvup(:,i) end do !---------------------! ! correlation ! !---------------------! ! compute grad dcdgu2 call rzfftifc(3,ngridg,-1,dcdgu2,zfft1) ! (grad dcdgu2).(grad rhoup) rfir1(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) rfir1(:)=rfir1(:)+rfir2(:)*gvup(:,i) end do vcup(:)=vcup(:)-2.d0*(rfir1(:)+dcdgu2(:)*g2up(:))-dcdgud(:)*g2dn(:) ! compute grad dcdgd2 call rzfftifc(3,ngridg,-1,dcdgd2,zfft1) ! (grad dcdgd2).(grad rhodn) rfir1(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) rfir1(:)=rfir1(:)+rfir2(:)*gvdn(:,i) end do vcdn(:)=vcdn(:)-2.d0*(rfir1(:)+dcdgd2(:)*g2dn(:))-dcdgud(:)*g2up(:) ! compute grad dcdgud call rzfftifc(3,ngridg,-1,dcdgud,zfft1) ! (grad dcdgud).(grad rhodn) and (grad dcdgud).(grad rhoup) do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft2) vcup(:)=vcup(:)-rfir2(:)*gvdn(:,i) vcdn(:)=vcdn(:)-rfir2(:)*gvup(:,i) end do deallocate(rfir1,rfir2,zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writeemd.f900000644000000000000000000000013214760372376014400 xustar0030 mtime=1740764414.655360904 30 atime=1740764413.409354435 30 ctime=1740764414.655360904 elk-10.4.5/src/writeemd.f900000644002504400250440000000515514760372376017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 S. Dugdale, D. Ernsting and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeemd use modmain use modpw use modmpi use modomp use moddelf implicit none ! local variables integer ik,ihk,recl integer ist,ispn,nthd real(8) sm,t1 complex(8) z1 ! allocatable arrays real(8), allocatable :: emd(:) complex(8), allocatable :: wfpw(:,:,:) if (spinsprl) then write(*,*) write(*,'("Error(writeemd): electron momentum density not available for & &spin-spirals")') write(*,*) stop end if ! initialise universal variables call init0 call init1 call init4 ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the occupation numbers from file do ik=1,nkpt call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! delete existing EMD.OUT if (mp_mpi) call delfile('EMD.OUT') ! synchronise MPI processes call mpi_barrier(mpicom,ierror) allocate(emd(nhkmax)) inquire(iolength=recl) vkl(:,1),nhkmax,emd deallocate(emd) open(250,file='EMD.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) ! loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(emd,wfpw,ihk,sm) & !$OMP PRIVATE(ist,ispn,z1,t1) & !$OMP NUM_THREADS(nthd) allocate(emd(nhkmax),wfpw(nhkmax,nspinor,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(writeemd_) write(*,'("Info(writeemd): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(writeemd_) ! Fourier transform the wavefunctions call genwfpw(vkl(:,ik),ngk(1,ik),igkig(:,1,ik),vgkl(:,:,1,ik), & vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),nhk(1,ik),vhkc(:,:,1,ik), & hkc(:,1,ik),sfachk(:,:,1,ik),wfpw) ! loop over all H+k-vectors do ihk=1,nhk(1,ik) ! sum over occupied states and spins sm=0.d0 do ist=1,nstsv do ispn=1,nspinor z1=wfpw(ihk,ispn,ist) t1=dble(z1)**2+aimag(z1)**2 sm=sm+occsv(ist,ik)*t1 end do end do emd(ihk)=sm end do !$OMP CRITICAL(u250) write(250,rec=ik) vkl(:,ik),nhk(1,ik),emd !$OMP END CRITICAL(u250) end do !$OMP END DO deallocate(emd,wfpw) !$OMP END PARALLEL call freethd(nthd) close(250) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) if (mp_mpi) then write(*,*) write(*,'("Info(writeemd): electron momentum density written to EMD.OUT")') write(*,'(" for all H+k-vectors up to |H+k| < hkmax")') end if end subroutine elk-10.4.5/src/PaxHeaders/reademd.f900000644000000000000000000000013214760372376014161 xustar0030 mtime=1740764414.657360915 30 atime=1740764413.410354441 30 ctime=1740764414.657360915 elk-10.4.5/src/reademd.f900000644002504400250440000000262614760372376016711 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 D. Ernsting, S. Dugdale and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine reademd(emds) use modmain use modpw use modtest implicit none ! arguments real(4), intent(out) :: emds(nhkmax,nkpt) ! local variables integer ik,recl,nhk_ real(8) vkl_(3),t1 ! allocatable arrays real(8), allocatable :: emd(:) allocate(emd(nhkmax)) ! find the record length inquire(iolength=recl) vkl_,nhk_,emd open(250,file='EMD.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) do ik=1,nkpt read(250,rec=ik) vkl_,nhk_,emd t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(reademd): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EMD.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nhk(1,ik) /= nhk_) then write(*,*) write(*,'("Error(reademd): differing nhk for k-point ",I8)') ik write(*,'(" current : ",I8)') nhk(1,ik) write(*,'(" EMD.OUT : ",I8)') nhk_ write(*,*) stop end if ! store momentum density in single-precision array emds(:,ik)=real(emd(:)) end do close(250) ! write the EMD of the last k-point to test file if required call writetest(170,'electron momentum density',nv=nhkmax,tol=1.d-4,rva=emd) deallocate(emd) end subroutine elk-10.4.5/src/PaxHeaders/emdplot.f900000644000000000000000000000013014760372376014222 xustar0029 mtime=1740764414.65836092 30 atime=1740764413.412354451 29 ctime=1740764414.65836092 elk-10.4.5/src/emdplot.f900000644002504400250440000000216014760372376016745 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 D. Ernsting, S. Dugdale and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine emdplot use modmain use modpw implicit none ! local variables real(8) t1 ! allocatable arrays real(4), allocatable :: emds(:,:) t1=sum(abs(vkloff(:))) if (t1 > epslat) then write(*,*) write(*,'("Error(emdplot): use vkloff = 0 for the ground-state run")') write(*,*) stop end if ! initialise universal variables call init0 call init1 call init4 ! read in the electron momentum density allocate(emds(nhkmax,nkpt)) call reademd(emds) ! write the density plot to file select case(task) case(171) call emdplot1d(emds) write(*,*) write(*,'("Info(emdplot): 1D electron momentum density written to & &EMD1D.OUT")') case(172) call emdplot2d(emds) write(*,*) write(*,'("Info(emdplot): 2D electron momentum density written to & &EMD2D.OUT")') case(173) call emdplot3d(emds) write(*,*) write(*,'("Info(emdplot): 3D electron momentum density written to & &EMD3D.OUT")') end select deallocate(emds) end subroutine elk-10.4.5/src/PaxHeaders/init3.f900000644000000000000000000000013014760372376013604 xustar0029 mtime=1740764414.66036093 30 atime=1740764413.413354456 29 ctime=1740764414.66036093 elk-10.4.5/src/init3.f900000644002504400250440000000303214760372376016326 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine init3 use modmain use modgw use modtddft use modvars use modmpi implicit none ! local variables integer ig,iw real(8) w1,w2,t1,t2 !-------------------------------------------------------------! ! response function and perturbation theory variables ! !-------------------------------------------------------------! ! G-vectors for response functions ngrf=1 do ig=2,ngvec if (gc(ig) > gmaxrf) then ngrf=ig-1 exit end if end do ngrf=min(ngrf,ngvc) ! write the G-vectors to file if (mp_mpi) call writegvecrf ! frequencies for reponse functions nwrf=1 if (allocated(wrf)) deallocate(wrf) if (any(task == [320,330,331])) then nwrf=nwplot allocate(wrf(nwrf)) w1=wplot(1) w2=max(wplot(2),w1) t1=(w2-w1)/dble(nwplot) do iw=1,nwplot t2=w1+t1*dble(iw-1) wrf(iw)=cmplx(t2,swidth,8) end do ! set the first frequency to zero for the bootstrap functional if ((fxctype(1) == 210).or.(fxctype(1) == 211)) then wrf(1)=cmplx(0.d0,swidth,8) end if else if (any(task == [600,610,620,640]).or.ksgwrho) then ! GW Matsubara frequencies call genwgw else nwrf=1 allocate(wrf(nwrf)) wrf(1)=cmplx(0.d0,swidth,8) end if ! write to VARIABLES.OUT if (wrtvars) then call writevars('gmaxrf',rv=gmaxrf) call writevars('ngrf',iv=ngrf) call writevars('nwrf',iv=nwrf) call writevars('wrf',nv=nwrf,zva=wrf) end if end subroutine elk-10.4.5/src/PaxHeaders/init4.f900000644000000000000000000000013214760372376013607 xustar0030 mtime=1740764414.661360935 30 atime=1740764413.415354466 30 ctime=1740764414.661360935 elk-10.4.5/src/init4.f900000644002504400250440000001423614760372376016337 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine init4 use modmain use modphonon use modpw use modvars implicit none ! local variables integer ik,jspn,n,i integer l1,l2,l3,m1,m2,m3 integer lm1,lm2,lm3 real(8) vl(3),vc(3) ! external functions real(8), external :: gaunt !---------------------------! ! H+k-vector arrays ! !---------------------------! if (any(task == [135,170,171,172,173])) then if (task == 135) hkmax=0.5d0*gmaxvr-epslat call findngkmax(nkpt,vkc,nspnfv,vqcss,ngvec,vgc,hkmax,nhkmax) ! allocate the H+k-vector arrays if (allocated(nhk)) deallocate(nhk) allocate(nhk(nspnfv,nkpt)) if (allocated(ihkig)) deallocate(ihkig) allocate(ihkig(nhkmax,nspnfv,nkpt)) if (allocated(vhkl)) deallocate(vhkl) allocate(vhkl(3,nhkmax,nspnfv,nkpt)) if (allocated(vhkc)) deallocate(vhkc) allocate(vhkc(3,nhkmax,nspnfv,nkpt)) if (allocated(hkc)) deallocate(hkc) allocate(hkc(nhkmax,nspnfv,nkpt)) if (allocated(sfachk)) deallocate(sfachk) allocate(sfachk(nhkmax,natmtot,nspnfv,nkpt)) ! initialise H+k-vectors arrays do ik=1,nkpt do jspn=1,nspnfv vl(:)=vkl(:,ik) vc(:)=vkc(:,ik) ! spin-spiral case if (spinsprl) then if (jspn == 1) then vl(:)=vl(:)+0.5d0*vqlss(:) vc(:)=vc(:)+0.5d0*vqcss(:) else vl(:)=vl(:)-0.5d0*vqlss(:) vc(:)=vc(:)-0.5d0*vqcss(:) end if end if ! generate the H+k-vectors call gengkvec(ngvec,ivg,vgc,vl,vc,hkmax,nhkmax,nhk(jspn,ik), & ihkig(:,jspn,ik),vhkl(:,:,jspn,ik),vhkc(:,:,jspn,ik),hkc(:,jspn,ik)) ! generate structure factors for H+k-vectors call gensfacgp(nhk(jspn,ik),vhkc(:,:,jspn,ik),nhkmax,sfachk(:,:,jspn,ik)) end do end do ! write to VARIABLES.OUT if (wrtvars) then call writevars('hkmax',rv=hkmax) call writevars('nhk',nv=nspnfv*nkpt,iva=nhk) do ik=1,nkpt do jspn=1,nspnfv call writevars('ihkig',n1=jspn,n2=ik,nv=nhk(jspn,ik), & iva=ihkig(:,jspn,ik)) end do end do end if end if !-----------------------------! ! G+k+q-vector arrays ! !-----------------------------! if (task == 205) then if (allocated(vkql)) deallocate(vkql) allocate(vkql(3,nkptnr)) if (allocated(vkqc)) deallocate(vkqc) allocate(vkqc(3,nkptnr)) if (allocated(ngkq)) deallocate(ngkq) allocate(ngkq(nspnfv,nkptnr)) if (allocated(igkqig)) deallocate(igkqig) allocate(igkqig(ngkmax,nspnfv,nkptnr)) if (allocated(vgkql)) deallocate(vgkql) allocate(vgkql(3,ngkmax,nspnfv,nkptnr)) if (allocated(vgkqc)) deallocate(vgkqc) allocate(vgkqc(3,ngkmax,nspnfv,nkptnr)) if (allocated(gkqc)) deallocate(gkqc) allocate(gkqc(ngkmax,nspnfv,nkptnr)) if (allocated(sfacgkq)) deallocate(sfacgkq) allocate(sfacgkq(ngkmax,natmtot,nspnfv,nkptnr)) end if !---------------------------! ! G+q-vector arrays ! !---------------------------! if (task == 205) then if (allocated(vgqc)) deallocate(vgqc) allocate(vgqc(3,ngvec)) if (allocated(gqc)) deallocate(gqc) allocate(gqc(ngvec)) if (allocated(gclgq)) deallocate(gclgq) allocate(gclgq(ngvec)) if (allocated(jlgqrmt)) deallocate(jlgqrmt) allocate(jlgqrmt(0:lnpsd,ngvec,nspecies)) if (allocated(ylmgq)) deallocate(ylmgq) allocate(ylmgq(lmmaxo,ngvec)) if (allocated(sfacgq)) deallocate(sfacgq) allocate(sfacgq(ngvec,natmtot)) if (allocated(ffacgq)) deallocate(ffacgq) allocate(ffacgq(ngvec,nspecies)) if (allocated(dcfunig)) deallocate(dcfunig) allocate(dcfunig(ngvec)) if (allocated(dcfunir)) deallocate(dcfunir) allocate(dcfunir(ngtot)) end if !-----------------------------------------------------------------! ! phonon density functional perturbation theory variables ! !-----------------------------------------------------------------! if (task == 205) then if (allocated(drhomt)) deallocate(drhomt) allocate(drhomt(npmtmax,natmtot+1)) if (allocated(drhoir)) deallocate(drhoir) allocate(drhoir(ngtot)) if (allocated(dmagmt)) deallocate(dmagmt) if (allocated(dmagir)) deallocate(dmagir) if (spinpol) then allocate(dmagmt(npmtmax,natmtot,ndmag)) allocate(dmagir(ngtot,ndmag)) end if if (allocated(dvclmt)) deallocate(dvclmt) allocate(dvclmt(npmtmax,natmtot)) if (allocated(dvclir)) deallocate(dvclir) allocate(dvclir(ngtot)) if (allocated(gvsmt)) deallocate(gvsmt) allocate(gvsmt(npmtmax)) ! combined target array for Kohn-Sham potential and magnetic field derivative if (allocated(dvsbs)) deallocate(dvsbs) n=npmtmax*natmtot+ngvc if (spinpol) n=n+(npcmtmax*natmtot+ngtot)*ndmag allocate(dvsbs(n)) ! zero the array dvsbs(:)=0.d0 ! associate pointer arrays with target dvsmt(1:npmtmax,1:natmtot) => dvsbs(1:) i=npmtmax*natmtot+1 dvsig(1:ngvc) => dvsbs(i:) if (spinpol) then i=i+ngvc dbsmt(1:npcmtmax,1:natmtot,1:ndmag) => dvsbs(i:) i=i+npcmtmax*natmtot*ndmag dbsir(1:ngtot,1:ndmag) => dvsbs(i:) end if if (allocated(dvsir)) deallocate(dvsir) allocate(dvsir(ngtot)) if (allocated(dsocfr)) deallocate(dsocfr) if (spinorb) then allocate(dsocfr(nrcmtmax,natmtot)) end if if (allocated(dhaa)) deallocate(dhaa) allocate(dhaa(lmmaxo,apwordmax,0:lmaxapw,apwordmax,0:lmaxapw,natmtot)) if (allocated(dhloa)) deallocate(dhloa) allocate(dhloa(lmmaxo,apwordmax,0:lmaxapw,nlomax,natmtot)) if (allocated(dhlolo)) deallocate(dhlolo) allocate(dhlolo(lmmaxo,nlomax,nlomax,natmtot)) ! allocate and generate real Gaunt coefficient array if (allocated(gntyyy)) deallocate(gntyyy) allocate(gntyyy(lmmaxo,lmmaxapw,lmmaxapw)) do l1=0,lmaxapw do m1=-l1,l1 lm1=l1*(l1+1)+m1+1 do l3=0,lmaxapw do m3=-l3,l3 lm3=l3*(l3+1)+m3+1 do l2=0,lmaxo do m2=-l2,l2 lm2=l2*(l2+1)+m2+1 gntyyy(lm2,lm3,lm1)=gaunt(l1,l2,l3,m1,m2,m3) end do end do end do end do end do end do if (allocated(devalfv)) deallocate(devalfv) allocate(devalfv(nstfv,nspnfv,nkptnr)) if (allocated(devalsv)) deallocate(devalsv) allocate(devalsv(nstsv,nkptnr)) if (allocated(doccsv)) deallocate(doccsv) allocate(doccsv(nstsv,nkptnr)) end if end subroutine elk-10.4.5/src/PaxHeaders/bfieldfsm.f900000644000000000000000000000013214760372376014513 xustar0030 mtime=1740764414.663360946 30 atime=1740764413.416354472 30 ctime=1740764414.663360946 elk-10.4.5/src/bfieldfsm.f900000644002504400250440000000436214760372376017242 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: bfieldfsm ! !INTERFACE: subroutine bfieldfsm ! !USES: use modmain ! !DESCRIPTION: ! Updates the effective magnetic field, ${\bf B}_{\rm FSM}$, required for ! fixing the spin moment to a given value, ${\bf M}_{\rm FSM}$. This is done ! by adding a vector to the field which is proportional to the difference ! between the moment calculated in the $i$th self-consistent loop and the ! required moment: ! $$ {\bf B}_{\rm FSM}^{i+1}={\bf B}_{\rm FSM}^i+\lambda\left({\bf M}^i ! -{\bf M}_{\rm FSM}\right), $$ ! where $\lambda$ is a scaling factor. ! ! !REVISION HISTORY: ! Created March 2005 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ias real(8) v1(3),v2(3),t1 if ((.not.spinpol).or.(fsmtype == 0)) return ! fixed spin direction not valid for collinear magnetism if ((.not.ncmag).and.(fsmtype < 0)) return ! determine the global effective field if ((abs(fsmtype) == 1).or.(abs(fsmtype) == 3)) then if (ncmag) then v1(:)=momtot(:) else v1(:)=0.d0 v1(3)=momtot(1) end if v2(:)=v1(:)-momfix(:) if (ncmag) then bfsmc(:)=bfsmc(:)+taufsm*v2(:) else bfsmc(1)=bfsmc(1)+taufsm*v2(3) end if ! make sure that the constraining field is perpendicular to the fixed moment ! for fixed direction calculations (Y. Kvashnin and LN) if (fsmtype < 0) call r3vo(momfix,bfsmc) end if if ((abs(fsmtype) == 2).or.(abs(fsmtype) == 3)) then ! determine the muffin-tin fields for fixed local moments do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! if any component is >= 1000 then do not fix the moment t1=sum(abs(mommtfix(:,ia,is))) if (t1 >= 1000.d0) cycle if (ncmag) then v1(:)=mommt(:,ias) else v1(:)=0.d0 v1(3)=mommt(1,ias) end if v2(:)=v1(:)-mommtfix(:,ia,is) if (ncmag) then bfsmcmt(:,ias)=bfsmcmt(:,ias)+taufsm*v2(:) else bfsmcmt(1,ias)=bfsmcmt(1,ias)+taufsm*v2(3) end if ! fixed spin direction if (fsmtype < 0) call r3vo(mommtfix(:,ia,is),bfsmcmt(:,ias)) end do end do end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/testcheck.f900000644000000000000000000000013214760372376014535 xustar0030 mtime=1740764414.664360951 30 atime=1740764413.418354482 30 ctime=1740764414.664360951 elk-10.4.5/src/testcheck.f900000644002504400250440000001127114760372376017261 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine testcheck implicit none ! local variables logical exist integer i,j,k,n integer nv_,nv,vt_,vt,iv_,iv real(8) rv_,rv,a,b real(8) tol,t1,t2 complex(8) zv_,zv character(256) fname_,fname,descr n=0 do i=0,999 write(fname_,'("TEST_",I3.3,".OUT_")') i inquire(file=trim(fname_),exist=exist) if (exist) then write(fname,'("TEST_",I3.3,".OUT")') i inquire(file=trim(fname),exist=exist) if (.not.exist) then write(*,*) write(*,'("Error(testcheck): file ",A," does not exist")') trim(fname) write(*,*) error stop end if open(91,file=trim(fname_),form='FORMATTED') open(92,file=trim(fname),form='FORMATTED') read(91,*,err=10) descr read(92,*,err=20) descr read(91,*,err=10) vt_,nv_ read(92,*,err=20) vt,nv if (vt_ /= vt) then write(*,*) write(*,'("Error(testcheck): differing variable type")') write(*,'(" for quantity ''",A,"''")') trim(descr) write(*,'(" ",A," : ",I8)') trim(fname_),vt_ write(*,'(" ",A," : ",I8)') trim(fname),vt write(*,*) error stop end if if (nv_ /= nv) then write(*,*) write(*,'("Error(testcheck): differing number of variables")') write(*,'(" for quantity ''",A,"''")') trim(descr) write(*,'(" ",A," : ",I8)') trim(fname_),nv_ write(*,'(" ",A," : ",I8)') trim(fname),nv write(*,*) error stop end if if (nv < 1) then write(*,*) write(*,'("Error(testcheck): nv < 1 : ",I8)') nv write(*,*) error stop end if if (vt == 1) then ! integer variables do j=1,nv read(91,*,err=10) k,iv_ if (j /= k) goto 10 read(92,*,err=20) k,iv if (j /= k) goto 20 if (iv /= iv_) then write(*,*) write(*,'("Error(testcheck): variable ",I8," is different")') j write(*,'(" for quantity ''",A,"''")') trim(descr) write(*,'(" ",A," : ",I8)') trim(fname_),iv_ write(*,'(" ",A," : ",I8)') trim(fname),iv write(*,*) error stop end if end do else if (vt == 2) then ! real variables read(91,*,err=10) tol read(92,*,err=20) tol do j=1,nv read(91,*,err=10) k,rv_ if (j /= k) goto 10 read(92,*,err=20) k,rv if (j /= k) goto 20 t1=abs(rv_-rv) t2=abs(rv_)*tol if ((t1 > t2).and.(abs(rv_) > 1.d-4)) then write(*,*) write(*,'("Error(testcheck): variable ",I8," outside tolerance")') j write(*,'(" for quantity ''",A,"''")') trim(descr) write(*,'(" ",A," (correct value)",T40," : ",G22.12)') trim(fname_), & rv_ write(*,'(" ",A,T40," : ",G22.12)') trim(fname),rv write(*,'(" absolute difference",T40," : ",G22.12)') t1 write(*,'(" required relative tolerance",T40," : ",G22.12)') tol write(*,'(" required absolute tolerance",T40," : ",G22.12)') t2 write(*,*) error stop end if end do else if (vt == 3) then ! complex variables read(91,*,err=10) tol read(92,*,err=20) tol do j=1,nv read(91,*,err=10) k,a,b zv_=cmplx(a,b,8) if (j /= k) goto 10 read(92,*,err=20) k,a,b zv=cmplx(a,b,8) if (j /= k) goto 20 t1=abs(zv_-zv) t2=abs(zv_)*tol if ((t1 > t2).and.(abs(zv_) > 1.d-4)) then write(*,*) write(*,'("Error(testcheck): variable ",I8," outside tolerance")') j write(*,'(" for quantity ''",A,"''")') trim(descr) write(*,'(" ",A," (correct value)",T40," : ",2G22.12)') & trim(fname_),zv_ write(*,'(" ",A,T40," : ",2G22.12)') trim(fname),zv write(*,'(" difference",T40," : ",G22.12)') t1 write(*,'(" required relative tolerance",T40," : ",G22.12)') tol write(*,'(" required absolute tolerance",T40," : ",G22.12)') t2 write(*,*) error stop end if end do else write(*,*) write(*,'("Error(testcheck): variable type not defined : ",I8)') vt write(*,*) error stop end if close(91) close(92) n=n+1 end if end do if (n == 0) then write(*,*) write(*,'("Warning(testcheck): no tests found")') else write(*,*) write(*,'("Info(testcheck): passed all tests")') end if return 10 continue write(*,*) write(*,'("Error(testcheck): error reading from ",A)') trim(fname_) write(*,*) error stop 20 continue write(*,*) write(*,'("Error(testcheck): error reading from ",A)') trim(fname) write(*,*) error stop end subroutine elk-10.4.5/src/PaxHeaders/pade.f900000644000000000000000000000013214760372376013471 xustar0030 mtime=1740764414.665360956 30 atime=1740764413.420354493 30 ctime=1740764414.665360956 elk-10.4.5/src/pade.f900000644002504400250440000000444414760372376016221 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) A. Sanna and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: pade ! !INTERFACE: pure subroutine pade(ni,zi,ui,no,zo,uo) ! !INPUT/OUTPUT PARAMETERS: ! ni : number of input points (in,integer) ! zi : input points (in,complex(ni)) ! ui : input function values (in,complex(ni)) ! no : number of output points (in,integer) ! zo : output points (in,complex(no)) ! uo : output function values (out,complex(no)) ! !DESCRIPTION: ! Calculates a Pad\'{e} approximant of a function, given the function ! evaluated on a set of points in the complex plane. The function is returned ! for a set of complex output points. The algorithm from H. J. Vidberg and ! J. W. Serene {\it J. Low Temp. Phys.} {\bf 29}, 179 (1977) is used. ! ! !REVISION HISTORY: ! Created December 2010 (Antonio Sanna) !EOP !BOC implicit none ! arguments integer, intent(in) :: ni complex(8), intent(in) :: zi(ni),ui(ni) integer, intent(in) :: no complex(8), intent(in) :: zo(no) complex(8), intent(out) :: uo(no) ! local variables integer i,i0,i1,j real(8) t1 complex(8) a0,a1,b0,b1,z1,z2 ! automatic arrays complex(8) g(0:1,ni),gd(ni) ! define the g functions using Eq. (A2) g(0,1:ni)=ui(1:ni) gd(1)=ui(1) do i=2,ni i0=mod(i-2,2) i1=mod(i-1,2) do j=i,ni z1=(zi(j)-zi(i-1))*g(i0,j) t1=abs(dble(z1))+abs(aimag(z1)) if (t1 > 1.d-14) then g(i1,j)=(g(i0,i-1)-g(i0,j))/z1 else g(i1,j)=0.d0 end if end do ! store diagonal elements gd(i)=g(i1,i) end do ! loop over output points do i=1,no ! use recursive algorithm in Eq. (A3) to evaluate function a0=0.d0 a1=gd(1) b0=1.d0 b1=1.d0 do j=2,ni z1=(zo(i)-zi(j-1))*gd(j) z2=a1+z1*a0 a0=a1 a1=z2 z2=b1+z1*b0 b0=b1 b1=z2 ! check for overflow and rescale if ((abs(dble(a1)) > 1.d100).or.(abs(aimag(a1)) > 1.d100)) then t1=1.d0/abs(a1) a0=a0*t1 b0=b0*t1 a1=a1*t1 b1=b1*t1 end if if ((abs(dble(b1)) > 1.d100).or.(abs(aimag(b1)) > 1.d100)) then t1=1.d0/abs(b1) a0=a0*t1 b0=b0*t1 a1=a1*t1 b1=b1*t1 end if end do t1=abs(dble(b1))+abs(aimag(b1)) if (t1 >= 1.d-14) then uo(i)=a1/b1 else uo(i)=0.d0 end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/wsplint.f900000644000000000000000000000013214760372376014260 xustar0030 mtime=1740764414.666360961 30 atime=1740764413.421354498 30 ctime=1740764414.666360961 elk-10.4.5/src/wsplint.f900000644002504400250440000000135714760372376017010 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wsplint(n,x,w) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x(n) real(8), intent(out) :: w(n) ! local variables integer i ! automatic arrays real(8) f(9) ! external functions real(8), external :: splint if (n <= 9) then do i=1,n f(:)=0.d0 f(i)=1.d0 w(i)=splint(n,x,f) end do return end if do i=1,4 f(:)=0.d0 f(i)=1.d0 w(i)=splint(9,x,f) end do f(:)=0.d0 f(5)=1.d0 do i=5,n-4 w(i)=splint(9,x(i-4),f) end do do i=1,4 f(:)=0.d0 f(i+5)=1.d0 w(n-4+i)=splint(9,x(n-8),f) end do end subroutine elk-10.4.5/src/PaxHeaders/gensocfr.f900000644000000000000000000000013214760372376014366 xustar0030 mtime=1740764414.667360966 30 atime=1740764413.423354508 30 ctime=1740764414.667360966 elk-10.4.5/src/gensocfr.f900000644002504400250440000000204014760372376017104 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine gensocfr use modmain use modomp implicit none ! local variables integer is,ias,nthd integer nr,nri,ir,irc real(8) cso,rm ! automatic arrays real(8) vr(nrmtmax),dvr(nrmtmax) if (.not.spinorb) return ! coefficient of spin-orbit coupling cso=y00*socscf/(4.d0*solsc**2) call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(vr,dvr,is,nr,nri) & !$OMP PRIVATE(ir,irc,rm) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) ! radial derivative of the spherical part of the Kohn-Sham potential call rfmtlm(1,nr,nri,vsmt(:,ias),vr) call splined(nr,wcrmt(:,:,is),vr,dvr) do ir=1,nr,lradstp irc=(ir-1)/lradstp+1 rm=1.d0-2.d0*cso*vr(ir) socfr(irc,ias)=cso*dvr(ir)/(rsp(ir,is)*rm**2) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/pades.f900000644000000000000000000000013214760372376013654 xustar0030 mtime=1740764414.669360977 30 atime=1740764413.424354513 30 ctime=1740764414.669360977 elk-10.4.5/src/pades.f900000644002504400250440000000201014760372376016367 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine pades(ns,r,ni,zi,ui,no,zo,uo) implicit none ! arguments integer, intent(in) :: ns real(8), intent(in) :: r integer, intent(in) :: ni complex(8), intent(in) :: zi(ni),ui(ni) integer, intent(in) :: no complex(8), intent(in) :: zo(no) complex(8), intent(out) :: uo(no) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8) t1,t2 complex(8) z1 ! automatic arrays complex(8) u1(ni),u2(no) if (ns < 1) then write(*,*) write(*,'("Error(pades): ns < 1 : ",I8)') ns write(*,*) stop end if if (ns == 1) then call pade(ni,zi,ui,no,zo,uo) return end if uo(1:no)=0.d0 do i=1,ns t1=dble(i-1)/dble(ns) t2=6.d0*pi*t1 z1=r*t1*cmplx(cos(t2),sin(t2),8) u1(1:ni)=ui(1:ni)+z1 call pade(ni,zi,u1,no,zo,u2) uo(1:no)=uo(1:no)+u2(1:no)-z1 end do t1=1.d0/dble(ns) uo(1:no)=t1*uo(1:no) end subroutine elk-10.4.5/src/PaxHeaders/genscss.f900000644000000000000000000000013214760372376014225 xustar0030 mtime=1740764414.670360982 30 atime=1740764413.426354524 30 ctime=1740764414.670360982 elk-10.4.5/src/genscss.f900000644002504400250440000000273414760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genscss use modmain implicit none ! local variables integer is,ia,na,i real(8) vc(3),cs,sn,t1 ! automatic arrays real(8) vsc(3,nqptnr) ! find the smallest supercell which contains q-vector call findscq(iqss,nscss,vsc) ! construct supercell atomic positions and magnetic fields do is=1,nspecies na=0 do ia=1,natoms0(is) do i=1,nscss na=na+1 if (na > maxatoms) then write(*,*) write(*,'("Error(genscss): too many atoms in supercell : ",I8)') na write(*,'(" for species ",I4)') is write(*,'("Adjust maxatoms in modmain and recompile code")') write(*,*) stop end if vc(:)=vsc(:,i)+atposc0(:,ia,is) ! new atomic position in lattice coordinates call r3mv(ainv,vc,atposl(:,na,is)) ! rotate external B-field and fixed spin moment vector by angle q.r t1=dot_product(vqc(:,iqss),vc(:)) cs=cos(t1); sn=sin(t1) bfcmt0(1,na,is)=cs*bfcmt00(1,ia,is)-sn*bfcmt00(2,ia,is) bfcmt0(2,na,is)=sn*bfcmt00(1,ia,is)+cs*bfcmt00(2,ia,is) bfcmt0(3,na,is)=bfcmt00(3,ia,is) mommtfix(1,na,is)=cs*mommtfix0(1,ia,is)-sn*mommtfix0(2,ia,is) mommtfix(2,na,is)=sn*mommtfix0(1,ia,is)+cs*mommtfix0(2,ia,is) mommtfix(3,na,is)=mommtfix0(3,ia,is) end do end do natoms(is)=na end do end subroutine elk-10.4.5/src/PaxHeaders/rfcmtwr.f900000644000000000000000000000013214760372376014244 xustar0030 mtime=1740764414.671360987 30 atime=1740764413.427354529 30 ctime=1740764414.671360987 elk-10.4.5/src/rfcmtwr.f900000644002504400250440000000134414760372376016770 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine rfcmtwr(nr,nri,wr,rfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) real(8), intent(inout) :: rfmt(*) ! local variables integer n,ir,i real(8) t1 i=1 if (lmaxi == 1) then do ir=1,nri rfmt(i:i+3)=(pi*wr(ir))*rfmt(i:i+3) i=i+4 end do else t1=fourpi/dble(lmmaxi) n=lmmaxi-1 do ir=1,nri rfmt(i:i+n)=(t1*wr(ir))*rfmt(i:i+n) i=i+lmmaxi end do end if t1=fourpi/dble(lmmaxo) n=lmmaxo-1 do ir=nri+1,nr rfmt(i:i+n)=(t1*wr(ir))*rfmt(i:i+n) i=i+lmmaxo end do end subroutine elk-10.4.5/src/PaxHeaders/nonlinopt.f900000644000000000000000000000013214760372376014600 xustar0030 mtime=1740764414.672360992 30 atime=1740764413.429354539 30 ctime=1740764414.672360992 elk-10.4.5/src/nonlinopt.f900000644002504400250440000002213714760372376017327 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: nonlinopt ! !INTERFACE: subroutine nonlinopt ! !USES: use modmain use modmpi use modomp use modtest ! !DESCRIPTION: ! Calculates the second-order response tensor ! $\chi^{abc}(-2\omega;\omega,\omega)$, where $a$, $b$ and $c$ label Cartesian ! directions. This tensor is used for determining the optical second-harmonic ! generation of materials. We follow the convention of Sipe and Ghahramani in ! {\it Phys. Rev. B} {\bf 48}, 11705 (1993); and Hughes and Sipe in ! {\it Phys. Rev. B} {\bf 53}, 10751 (1996). The individual contributions ! $\chi_{II}^{abc}(-2\omega;\omega,\omega)$, ! $\eta_{II}^{abc}(-2\omega;\omega,\omega)$ and ! $\frac{i}{2\omega}\sigma_{II}^{abc}(-2\omega;\omega,\omega)$ are also ! written separately to file. ! ! !REVISION HISTORY: ! Rewrote earlier version, June 2010 (Sharma) ! Improved parallelism, January 2020 (R. Cohen) ! Rewrote, thanks to corrections from X. Gonze, March 2022 (JKD) !EOP !BOC implicit none ! local variables integer ik,jk,l,m,n,i integer iw,ioc,a,b,c integer nthd real(8) t0,t1 complex(8) eta,z1,z2 character(64) fname ! allocatable arrays real(8), allocatable :: w(:),e(:,:),f(:,:),d(:,:,:) complex(8), allocatable :: r(:,:,:),zv(:) complex(8), allocatable :: cc1(:,:),cc2(:,:) complex(8), allocatable :: ce1(:,:),ce2(:,:),cs1(:,:) complex(8), allocatable :: chi2w(:),eta2w(:),sigma2w(:) ! initialise universal variables call init0 call init1 ! read Fermi energy from file call readfermi ! read the eigenvalues and occupation numbers from file call readevalsv call readoccsv ! i divided by the relaxation time eta=cmplx(0.d0,swidth,8) ! generate energy grid (starting from zero) allocate(w(nwplot)) t1=wplot(2)/dble(nwplot) do iw=1,nwplot w(iw)=t1*dble(iw-1) end do allocate(chi2w(nwplot),eta2w(nwplot),sigma2w(nwplot)) t0=wkptnr/omega ! begin loop over components do ioc=1,noptcomp a=optcomp(1,ioc) b=optcomp(2,ioc) c=optcomp(3,ioc) chi2w(:)=0.d0 eta2w(:)=0.d0 sigma2w(:)=0.d0 ! parallel loop over non-reduced k-points call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(e,f,d,r,zv) & !$OMP PRIVATE(cc1,cc2,ce1,ce2,cs1) & !$OMP PRIVATE(jk,n,m,i,t1,z1,z2,l) & !$OMP REDUCTION(+:chi2w,eta2w,sigma2w) & !$OMP NUM_THREADS(nthd) allocate(e(nstsv,nstsv),f(nstsv,nstsv),d(nstsv,nstsv,3)) allocate(r(nstsv,nstsv,3),zv(nwplot)) allocate(cc1(nstsv,nstsv),cc2(nstsv,nstsv)) allocate(ce1(nstsv,nstsv),ce2(nstsv,nstsv)) allocate(cs1(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(nonlinopt_) write(*,'("Info(nonlinopt): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(nonlinopt_) ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! calculate differences in eigenvalues and occupation numbers do n=1,nstsv do m=1,nstsv e(m,n)=evalsv(m,jk)-evalsv(n,jk) f(m,n)=occsv(m,jk)-occsv(n,jk) end do end do ! read momentum matrix elements from file call getpmat(vkl(:,ik),r) ! compute the Delta matrix elements do i=1,3 do n=1,nstsv do m=1,nstsv d(m,n,i)=dble(r(m,m,i))-dble(r(n,n,i)) end do end do end do ! compute the matrix elements of the position operator do i=1,3 do n=1,nstsv do m=1,nstsv t1=e(m,n) if (abs(t1) > swidth) then z1=r(m,n,i)/t1 r(m,n,i)=zmi*z1 else r(m,n,i)=0.d0 end if end do end do end do ! zero the coefficients for χ_II, η_II and i/2ω σ_II cc1(:,:)=0.d0; cc2(:,:)=0.d0 ce1(:,:)=0.d0; ce2(:,:)=0.d0 cs1(:,:)=0.d0 ! sum over states do n=1,nstsv do m=1,nstsv do l=1,nstsv ! terms involving a triple summation z1=0.5d0*r(n,m,a)*(r(m,l,b)*r(l,n,c)+r(m,l,c)*r(l,n,b)) ! χ_II(-2ω;ω,ω) terms t1=e(l,n)-e(m,l) if (abs(t1) > swidth) then ! Eq. (B4) z2=z1/t1 if (abs(f(n,m)) > epsocc) then cc2(m,n)=cc2(m,n)+2.d0*f(n,m)*z2 end if if (abs(f(m,l)) > epsocc) then cc1(m,l)=cc1(m,l)+f(m,l)*z2 end if if (abs(f(l,n)) > epsocc) then cc1(l,n)=cc1(l,n)+f(l,n)*z2 end if end if ! η_II(-2ω;ω,ω) terms z2=z1*e(m,n) ! Eq. (B13b) if (abs(f(n,l)) > epsocc) then t1=e(l,n) if (abs(t1) > swidth) then ce1(l,n)=ce1(l,n)+f(n,l)*z2/t1**2 end if end if if (abs(f(l,m)) > epsocc) then t1=e(m,l) if (abs(t1) > swidth) then ce1(m,l)=ce1(m,l)-f(l,m)*z2/t1**2 end if end if if (abs(f(n,m)) > epsocc) then ! Eq. (B13a) t1=e(m,n) if (abs(t1) > swidth) then t1=1.d0/t1**2 z1=2.d0*f(n,m)*(e(m,l)-e(l,n))*t1*z1 ce2(m,n)=ce2(m,n)+z1 ! i/2ω σ_II(-2ω;ω,ω) term ! Eq. (B17) z1=e(n,l)*r(l,m,a)*(r(m,n,b)*r(n,l,c)+r(m,n,c)*r(n,l,b)) & -e(l,m)*r(n,l,a)*(r(l,m,b)*r(m,n,c)+r(l,m,c)*r(m,n,b)) z1=0.25d0*f(n,m)*t1*z1 cs1(m,n)=cs1(m,n)+z1 end if end if end do ! terms involving a double summation if (abs(f(n,m)) > epsocc) then ! Eq. (B12a) t1=e(m,n) if (abs(t1) > swidth) then t1=1.d0/t1**2 z1=r(n,m,a)*(d(m,n,b)*r(m,n,c)+d(m,n,c)*r(m,n,b)) z1=zmi*z1 z1=4.d0*f(n,m)*t1*z1 ce2(m,n)=ce2(m,n)+z1 ! Eq. (B16b) z1=r(n,m,a)*(r(m,n,b)*d(m,n,c)+r(m,n,c)*d(m,n,b)) z1=zi*z1 z1=0.25d0*f(n,m)*t1*z1 cs1(m,n)=cs1(m,n)+z1 end if end if end do end do do n=1,nstsv do m=1,nstsv zv(:)=1.d0/(e(m,n)-w(:)+eta) chi2w(:)=chi2w(:)+cc1(m,n)*zv(:) eta2w(:)=eta2w(:)+ce1(m,n)*zv(:) sigma2w(:)=sigma2w(:)+cs1(m,n)*zv(:) zv(:)=1.d0/(e(m,n)-2.d0*(w(:)-eta)) chi2w(:)=chi2w(:)+cc2(m,n)*zv(:) eta2w(:)=eta2w(:)+ce2(m,n)*zv(:) end do end do end do !$OMP END DO deallocate(e,f,d,r,zv) deallocate(cc1,cc2,ce1,ce2,cs1) !$OMP END PARALLEL call freethd(nthd) ! multiply response functions by prefactor chi2w(:)=t0*chi2w(:) eta2w(:)=t0*eta2w(:) sigma2w(:)=t0*sigma2w(:) ! add response functions from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,chi2w,nwplot,mpi_double_complex,mpi_sum, & mpicom,ierror) call mpi_allreduce(mpi_in_place,eta2w,nwplot,mpi_double_complex,mpi_sum, & mpicom,ierror) call mpi_allreduce(mpi_in_place,sigma2w,nwplot,mpi_double_complex,mpi_sum, & mpicom,ierror) end if ! write χ_II(-2ω;ω,ω), η_II(-2ω;ω,ω) and i/2ω σ_II(-2ω;ω,ω) to file if (mp_mpi) then write(fname,'("CHI_II_2WWW_",3I1,".OUT")') a,b,c open(50,file=trim(fname),form='FORMATTED') write(fname,'("ETA_II_2WWW_",3I1,".OUT")') a,b,c open(51,file=trim(fname),form='FORMATTED') write(fname,'("SIGMA_II_2WWW_",3I1,".OUT")') a,b,c open(52,file=trim(fname),form='FORMATTED') do iw=1,nwplot t1=dble(w(iw)) write(50,'(2G18.10)') t1,dble(chi2w(iw)) write(51,'(2G18.10)') t1,dble(eta2w(iw)) write(52,'(2G18.10)') t1,dble(sigma2w(iw)) end do write(50,*) write(51,*) write(52,*) do iw=1,nwplot t1=dble(w(iw)) write(50,'(2G18.10)') t1,aimag(chi2w(iw)) write(51,'(2G18.10)') t1,aimag(eta2w(iw)) write(52,'(2G18.10)') t1,aimag(sigma2w(iw)) end do close(50) close(51) close(52) ! write χ(-2ω;ω,ω) to file chi2w(:)=chi2w(:)+eta2w(:)+sigma2w(:) write(fname,'("CHI_2WWW_",3I1,".OUT")') a,b,c open(50,file=trim(fname),form='FORMATTED') do iw=1,nwplot t1=dble(w(iw)) write(50,'(2G18.10)') t1,dble(chi2w(iw)) end do write(50,*) do iw=1,nwplot t1=dble(w(iw)) write(50,'(2G18.10)') t1,aimag(chi2w(iw)) end do close(50) end if ! end loop over components end do if (mp_mpi) then write(*,*) write(*,'("Info(nonlinopt):")') write(*,'(" Following the convention in Phys. Rev. B 48, 11705 (1993) and")') write(*,'(" Phys. Rev. B 53, 10751 (1996), the second-order response")') write(*,'(" functions χ_II(-2ω;ω,ω), η_II(-2ω;ω,ω) and i/2ω σ_II(-2ω;ω,ω)")') write(*,'(" were written to the files CHI_II_2WWW_abc.OUT,")') write(*,'(" ETA_II_2WWW_abc.OUT and SIGMA_II_2WWW_abc.OUT, respectively")') write(*,*) write(*,'(" The total second-order response function χ(-2ω;ω,ω) was")') write(*,'(" written to the file CHI_2WWW_abc.OUT")') write(*,*) write(*,'(" This was done for Cartesian components :")') do ioc=1,noptcomp write(*,'(" a = ",I1,", b = ",I1,", c = ",I1)') optcomp(1:3,ioc) end do end if ! write chi2w to test file if required call writetest(125,'non-linear susceptibility',nv=nwplot,tol=1.d-2,zva=chi2w) deallocate(w,chi2w,eta2w,sigma2w) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writelat.f900000644000000000000000000000013114760372376014412 xustar0030 mtime=1740764414.674361003 29 atime=1740764413.43135455 30 ctime=1740764414.674361003 elk-10.4.5/src/writelat.f900000644002504400250440000000271514760372376017142 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writelat use modmain implicit none open(50,file='LATTICE'//trim(filext),form='FORMATTED',action='WRITE') call writebox(50,"Real-space lattice vectors") write(50,*) write(50,'("vector a1 : ",3G18.10)') avec(:,1) write(50,'("vector a2 : ",3G18.10)') avec(:,2) write(50,'("vector a3 : ",3G18.10)') avec(:,3) write(50,*) write(50,'("Stored column-wise as a matrix :")') write(50,'(3G18.10)') avec(1,:) write(50,'(3G18.10)') avec(2,:) write(50,'(3G18.10)') avec(3,:) write(50,*) write(50,'("Inverse of matrix :")') write(50,'(3G18.10)') ainv(1,:) write(50,'(3G18.10)') ainv(2,:) write(50,'(3G18.10)') ainv(3,:) write(50,*) write(50,'("Unit cell volume : ",G18.10)') omega write(50,*) call writebox(50,"Reciprocal-space lattice vectors") write(50,*) write(50,'("vector b1 : ",3G18.10)') bvec(:,1) write(50,'("vector b2 : ",3G18.10)') bvec(:,2) write(50,'("vector b3 : ",3G18.10)') bvec(:,3) write(50,*) write(50,'("Stored column-wise as a matrix :")') write(50,'(3G18.10)') bvec(1,:) write(50,'(3G18.10)') bvec(2,:) write(50,'(3G18.10)') bvec(3,:) write(50,*) write(50,'("Inverse of matrix :")') write(50,'(3G18.10)') binv(1,:) write(50,'(3G18.10)') binv(2,:) write(50,'(3G18.10)') binv(3,:) write(50,*) write(50,'("Brillouin zone volume : ",G18.10)') omegabz close(50) end subroutine elk-10.4.5/src/PaxHeaders/rhocore.f900000644000000000000000000000013114760372376014220 xustar0030 mtime=1740764414.675361008 29 atime=1740764413.43335456 30 ctime=1740764414.675361008 elk-10.4.5/src/rhocore.f900000644002504400250440000000404014760372376016741 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rhocore ! !INTERFACE: subroutine rhocore ! !USES: use modmain ! !DESCRIPTION: ! Adds the core density and magnetisation to the muffin-tin functions. Also ! computes the amount of leakage of core charge from the muffin-tin spheres ! into the interstitial. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Fixed core moment direction, October 2012 (M. Meinert) !EOP !BOC implicit none ! local variables integer ispn,idm,is,ias integer nr,nri,iro,ir,i,i0,i1 real(8) v(ndmag),sm,t1 ! external functions real(8), external :: rfmtint do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 sm=0.d0 ! loop over spin channels do ispn=1,nspncr ! add the core density to the muffin-tin density i1=lmmaxi*(nri-1)+1 rhomt(1:i1:lmmaxi,ias)=rhomt(1:i1:lmmaxi,ias)+rhocr(1:nri,ias,ispn) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 rhomt(i0:i1:lmmaxo,ias)=rhomt(i0:i1:lmmaxo,ias)+rhocr(iro:nr,ias,ispn) ! compute the core charge inside the muffin-tins t1=sum(wr2mt(1:nr,is)*rhocr(1:nr,ias,ispn)) sm=sm+fourpi*y00*t1 end do ! core leakage charge chgcrlk(ias)=chgcr(is)-sm ! add to the magnetisation in the case of a spin-polarised core if (spincore) then ! compute the moment in the muffin-tin do idm=1,ndmag v(idm)=rfmtint(nr,nri,wr2mt(:,is),magmt(:,ias,idm)) end do ! normalise if (ncmag) then t1=sqrt(v(1)**2+v(2)**2+v(3)**2) else t1=abs(v(1)) end if if (t1 > 1.d-10) v(1:ndmag)=v(1:ndmag)/t1 ! add the core magnetisation to the total i=1 do ir=1,nri t1=rhocr(ir,ias,1)-rhocr(ir,ias,2) magmt(i,ias,1:ndmag)=magmt(i,ias,1:ndmag)+t1*v(1:ndmag) i=i+lmmaxi end do do ir=iro,nr t1=rhocr(ir,ias,1)-rhocr(ir,ias,2) magmt(i,ias,1:ndmag)=magmt(i,ias,1:ndmag)+t1*v(1:ndmag) i=i+lmmaxo end do end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/rcfinp.f900000644000000000000000000000013214760372376014041 xustar0030 mtime=1740764414.676361013 30 atime=1740764413.434354565 30 ctime=1740764414.676361013 elk-10.4.5/src/rcfinp.f900000644002504400250440000000172714760372376016572 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. complex(8) function rcfinp(rfmt,rfir,cfmt,cfir) use modmain use modomp implicit none ! arguments real(8), intent(in) :: rfmt(npcmtmax,natmtot),rfir(ngtot) complex(4), intent(in) :: cfmt(npcmtmax,natmtot),cfir(ngtot) ! local variables integer is,ias,nthd ! external functions complex(8), external :: rcfmtinp ! interstitial contribution rcfinp=sum((cfunir(1:ngtot)*rfir(1:ngtot))*cfir(1:ngtot)) rcfinp=rcfinp*(omega/dble(ngtot)) ! muffin-tin contribution call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) REDUCTION(+:rcfinp) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) rcfinp=rcfinp+rcfmtinp(nrcmt(is),nrcmti(is),wr2cmt(:,is),rfmt(:,ias), & cfmt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) end function elk-10.4.5/src/PaxHeaders/readspecies.f900000644000000000000000000000013214760372376015047 xustar0030 mtime=1740764414.678361024 30 atime=1740764413.436354576 30 ctime=1740764414.678361024 elk-10.4.5/src/readspecies.f900000644002504400250440000002366714760372376017607 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readspecies use modmain implicit none ! local variables integer is,ist,ios integer nlx,ilx,lx,ilo integer io,jo,ko,l,i,j e0min=0.d0 do is=1,nspecies open(50,file=trim(sppath)//trim(spfname(is)),status='OLD',form='FORMATTED', & action='READ',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readspecies): error opening species file ",A)') & trim(sppath)//trim(spfname(is)) write(*,*) stop end if read(50,*) spsymb(is) read(50,*) spname(is) read(50,*) spzn(is) read(50,*) spmass(is) read(50,*) rminsp(is),rmt(is),rmaxsp(is),nrmt(is) if (rminsp(is) <= 0.d0) then write(*,*) write(*,'("Error(readspecies): rminsp <= 0 : ",G18.10)') rminsp(is) write(*,'(" for species ",I4)') is write(*,*) stop end if if (rmt(is) <= rminsp(is)) then write(*,*) write(*,'("Error(readspecies): rmt <= rminsp : ",2G18.10)') rmt(is), & rminsp(is) write(*,'(" for species ",I4)') is write(*,*) stop end if if (rmaxsp(is) < rmt(is)) then write(*,*) write(*,'("Error(readspecies): rmaxsp < rmt : ",2G18.10)') rmaxsp(is), & rmt(is) write(*,*) stop end if if (nrmt(is) < 20) then write(*,*) write(*,'("Error(readspecies): nrmt too small : ",I8)') nrmt(is) write(*,'(" for species ",I4)') is write(*,*) stop end if ! multiply nrmt by the scale factor nrmt(is)=nint(dble(nrmt(is))*nrmtscf) ! reduce the minimum radial mesh point by the same factor rminsp(is)=rminsp(is)/nrmtscf read(50,*) nstsp(is) if ((nstsp(is) < 1).or.(nstsp(is) > maxstsp)) then write(*,*) write(*,'("Error(readspecies): nstsp out of range : ",I8)') nstsp(is) write(*,'(" for species ",I4)') is write(*,*) stop end if do ist=1,nstsp(is) read(50,*) nsp(ist,is),lsp(ist,is),ksp(ist,is),occsp(ist,is),spcore(ist,is) if (nsp(ist,is) < 1) then write(*,*) write(*,'("Error(readspecies): nsp < 1 : ",I8)') nsp(ist,is) write(*,'(" for species ",I4)') is write(*,'(" and state ",I4)') ist write(*,*) stop end if if (lsp(ist,is) < 0) then write(*,*) write(*,'("Error(readspecies): lsp < 0 : ",I8)') lsp(ist,is) write(*,'(" for species ",I4)') is write(*,'(" and state ",I4)') ist write(*,*) stop end if if (ksp(ist,is) < 1) then write(*,*) write(*,'("Error(readspecies): ksp < 1 : ",I8)') ksp(ist,is) write(*,'(" for species ",I4)') is write(*,'(" and state ",I4)') ist write(*,*) stop end if if (occsp(ist,is) < 0.d0) then write(*,*) write(*,'("Error(readspecies): occsp < 0 : ",G18.10)') occsp(ist,is) write(*,'(" for species ",I4)') is write(*,'(" and state ",I4)') ist write(*,*) stop end if end do read(50,*) apword(0,is) if (apword(0,is) < 1) then write(*,*) write(*,'("Error(readspecies): apword < 1 : ",I8)') apword(0,is) write(*,'(" for species ",I4)') is write(*,*) stop end if if (apword(0,is) > maxapword) then write(*,*) write(*,'("Error(readspecies): apword too large : ",I8)') apword(0,is) write(*,'(" for species ",I4)') is write(*,'("Adjust maxapword in modmain and recompile code")') write(*,*) stop end if ! set the APW orders for l>0 apword(1:lmaxapw,is)=apword(0,is) do io=1,apword(0,is) read(50,*) apwe0(io,0,is),apwdm(io,0,is),apwve(io,0,is) if (apwdm(io,0,is) < 0) then write(*,*) write(*,'("Error(readspecies): apwdm < 0 : ",I8)') apwdm(io,0,is) write(*,'(" for species ",I4)') is write(*,'(" and order ",I4)') io write(*,*) stop end if ! set the APW linearisation energies, derivative orders and variability for l>0 apwe0(io,1:lmaxapw,is)=apwe0(io,0,is) apwdm(io,1:lmaxapw,is)=apwdm(io,0,is) apwve(io,1:lmaxapw,is)=apwve(io,0,is) e0min=min(e0min,apwe0(io,0,is)) end do read(50,*) nlx if (nlx < 0) then write(*,*) write(*,'("Error(readspecies): nlx < 0 : ",I8)') nlx write(*,'(" for species ",I4)') is write(*,*) stop end if do ilx=1,nlx read(50,*) lx,io if (lx < 0) then write(*,*) write(*,'("Error(readspecies): lx < 0 : ",I8)') lx write(*,'(" for species ",I4)') is write(*,'(" and exception number ",I4)') ilx write(*,*) stop end if if (lx > lmaxapw) then write(*,*) write(*,'("Error(readspecies): lx > lmaxapw : ",I8)') lx write(*,'(" for species ",I4)') is write(*,'(" and exception number ",I4)') ilx write(*,*) stop end if apword(lx,is)=io if (apword(lx,is) < 1) then write(*,*) write(*,'("Error(readspecies): apword < 1 : ",I8)') apword(lx,is) write(*,'(" for species ",I4)') is write(*,'(" and exception number ",I4)') ilx write(*,*) stop end if if (apword(lx,is) > maxapword) then write(*,*) write(*,'("Error(readspecies): apword too large : ",I8)') apword(lx,is) write(*,'(" for species ",I4)') is write(*,'(" and exception number ",I4)') ilx write(*,'("Adjust maxapword in modmain and recompile code")') write(*,*) stop end if do io=1,apword(lx,is) read(50,*) apwe0(io,lx,is),apwdm(io,lx,is),apwve(io,lx,is) if (apwdm(io,lx,is) < 0) then write(*,*) write(*,'("Error(readspecies): apwdm < 0 : ",I8)') apwdm(io,lx,is) write(*,'(" for species ",I4)') is write(*,'(" exception number ",I4)') ilx write(*,'(" and order ",I4)') io write(*,*) stop end if e0min=min(e0min,apwe0(io,lx,is)) end do end do ! add excess order to APW functions if required if (nxoapwlo > 0) then do l=0,lmaxapw jo=apword(l,is) ko=jo+nxoapwlo if (ko > maxapword) ko=maxapword i=0 do io=jo+1,ko i=i+1 apwe0(io,l,is)=apwe0(jo,l,is) apwdm(io,l,is)=apwdm(jo,l,is)+i apwve(io,l,is)=apwve(jo,l,is) end do apword(l,is)=ko end do end if read(50,*) nlorb(is) if (nlorb(is) < 0) then write(*,*) write(*,'("Error(readspecies): nlorb < 0 : ",I8)') nlorb(is) write(*,'(" for species ",I4)') is write(*,*) stop end if if (nlorb(is) > maxlorb) then write(*,*) write(*,'("Error(readspecies): nlorb too large : ",I8)') nlorb(is) write(*,'(" for species ",I4)') is write(*,'("Adjust maxlorb in modmain and recompile code")') write(*,*) stop end if do ilo=1,nlorb(is) read(50,*) lorbl(ilo,is),lorbord(ilo,is) if (lorbl(ilo,is) < 0) then write(*,*) write(*,'("Error(readspecies): lorbl < 0 : ",I8)') lorbl(ilo,is) write(*,'(" for species ",I4)') is write(*,'(" and local-orbital ",I4)') ilo write(*,*) stop end if if (lorbl(ilo,is) > lmaxo) then write(*,*) write(*,'("Error(readspecies): lorbl > lmaxo : ",2I8)') lorbl(ilo,is), & lmaxo write(*,'(" for species ",I4)') is write(*,'(" and local-orbital ",I4)') ilo write(*,*) stop end if if (lorbord(ilo,is) < 2) then write(*,*) write(*,'("Error(readspecies): lorbord < 2 : ",I8)') lorbord(ilo,is) write(*,'(" for species ",I4)') is write(*,'(" and local-orbital ",I4)') ilo write(*,*) stop end if if (lorbord(ilo,is) > maxlorbord) then write(*,*) write(*,'("Error(readspecies): lorbord too large : ",I8)') lorbord(ilo,is) write(*,'(" for species ",I4)') is write(*,'(" and local-orbital ",I4)') ilo write(*,'("Adjust maxlorbord in modmain and recompile code")') write(*,*) stop end if do io=1,lorbord(ilo,is) read(50,*) lorbe0(io,ilo,is),lorbdm(io,ilo,is),lorbve(io,ilo,is) if (lorbdm(io,ilo,is) < 0) then write(*,*) write(*,'("Error(readspecies): lorbdm < 0 : ",I8)') lorbdm(io,ilo,is) write(*,'(" for species ",I4)') is write(*,'(" local-orbital ",I4)') ilo write(*,'(" and order ",I4)') io write(*,*) stop end if e0min=min(e0min,lorbe0(io,ilo,is)) end do end do ! add excess local-orbitals if required if (nxlo > 0) then lx=-1 do ilo=1,nlorb(is) do io=1,lorbord(ilo,is) if (lorbe0(io,ilo,is) < 0.d0) goto 10 end do if (lorbl(ilo,is) > lx) lx=lorbl(ilo,is) 10 continue end do ilo=nlorb(is) do i=1,nxlo if (ilo == maxlorb) exit l=lx+i if (l > lmaxo) exit ilo=ilo+1 lorbl(ilo,is)=l lorbord(ilo,is)=apword(l,is)+1 do io=1,lorbord(ilo,is) lorbe0(io,ilo,is)=apwe0(1,l,is) lorbdm(io,ilo,is)=io-1 lorbve(io,ilo,is)=apwve(1,l,is) end do end do nlorb(is)=ilo end if ! add excess order to local-orbitals if required if (nxoapwlo > 0) then do ilo=1,nlorb(is) ! find the maximum energy derivative jo=1 j=lorbdm(jo,ilo,is) do io=1,lorbord(ilo,is) i=lorbdm(io,ilo,is) if (i > j) then jo=io j=i end if end do ko=lorbord(ilo,is)+nxoapwlo if (ko > maxlorbord) ko=maxlorbord i=0 do io=lorbord(ilo,is)+1,ko i=i+1 lorbe0(io,ilo,is)=lorbe0(jo,ilo,is) lorbdm(io,ilo,is)=lorbdm(jo,ilo,is)+i lorbve(io,ilo,is)=lorbve(jo,ilo,is) end do lorbord(ilo,is)=ko end do end if close(50) end do if (rmtall > 0.d0) then ! set all muffin-tin radii to single value if required rmt(1:nspecies)=rmtall else ! scale the muffin-tin radii if required if (rmtscf /= 1.d0) rmt(1:nspecies)=rmtscf*rmt(1:nspecies) ! apply averaging scheme to the muffin-tin radii if (mrmtav > 0) call rmtavrg end if ! make a copy of the muffin-tin radii rmt0(1:nspecies)=rmt(1:nspecies) ! add conduction state local-orbitals if required if (lorbcnd) call addlorbcnd ! subtract 2 Hartree from the minimum energy e0min=e0min-2.d0 end subroutine elk-10.4.5/src/PaxHeaders/findband.f900000644000000000000000000000013214760372376014325 xustar0030 mtime=1740764414.679361029 30 atime=1740764413.438354586 30 ctime=1740764414.679361029 elk-10.4.5/src/findband.f900000644002504400250440000000626114760372376017054 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: findband ! !INTERFACE: subroutine findband(sol,l,nr,r,vr,eps,demax,e,fnd) ! !INPUT/OUTPUT PARAMETERS: ! sol : speed of light in atomic units (in,real) ! l : angular momentum quantum number (in,integer) ! nr : number of radial mesh points (in,integer) ! r : radial mesh (in,real(nr)) ! vr : potential on radial mesh (in,real(nr)) ! eps : energy search tolerance (in,real) ! demax : maximum allowed change from the input energy; enforced only if e < 0 ! (in,real) ! e : input energy and returned band energy (inout,real) ! fnd : set to .true. if the band energy is found (out,logical) ! !DESCRIPTION: ! Finds the band energies for a given radial potential and angular momentum. ! This is done by first searching upwards in energy, starting from the input ! energy plus the offset energy, until the radial wavefunction at the ! muffin-tin radius is zero. This is the energy at the top of the band, ! denoted $E_{\rm t}$. A downward search is now performed from $E_{\rm t}$ ! until the slope of the radial wavefunction at the muffin-tin radius is zero. ! This energy, $E_{\rm b}$, is at the bottom of the band. The band energy is ! taken as $(E_{\rm t}+E_{\rm b})/2$. If either $E_{\rm t}$ or $E_{\rm b}$ ! cannot be found then the band energy is set to the input value. ! ! !REVISION HISTORY: ! Created September 2004 (JKD) ! Added two-pass loop, October 2013 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: sol integer, intent(in) :: l,nr real(8), intent(in) :: r(nr),vr(nr),eps,demax real(8), intent(inout) :: e logical, intent(out) :: fnd ! local variables logical ft,fb ! maximum number of steps integer, parameter :: maxstp=250 integer ip,ie,nn ! initial step size real(8), parameter :: de0=0.001d0 real(8) de,et,eb,t,tp ! automatic arrays real(8) p0(nr),p1(nr),q0(nr),q1(nr) ft=.false. fb=.false. fnd=.false. et=e eb=e ! two-pass loop do ip=1,2 ! find the top of the band tp=0.d0 de=de0 do ie=1,maxstp et=et+de if (e < 0.d0) then if (et > e+demax) exit end if call rschrodint(sol,l,et,nr,r,vr,nn,p0,p1,q0,q1) t=p0(nr) if (ie > 1) then if (t*tp <= 0.d0) then if (abs(de) < eps) then if (fb) goto 10 ft=.true. eb=et+5.d0*abs(de0) exit end if de=-0.5d0*de else de=1.5d0*de end if end if tp=t end do if (fb) return ! find the bottom of the band tp=0.d0 de=-de0 do ie=1,maxstp eb=eb+de if (eb < e-demax) return call rschrodint(sol,l,eb,nr,r,vr,nn,p0,p1,q0,q1) t=p1(nr) if (ie > 1) then if (t*tp <= 0.d0) then if (abs(de) < eps) then if (ft) goto 10 fb=.true. et=eb-5.d0*abs(de0) exit end if de=-0.5d0*de else de=1.5d0*de end if end if tp=t end do end do return 10 continue ! set the band energy halfway between top and bottom e=(et+eb)/2.d0 fnd=.true. end subroutine !EOC elk-10.4.5/src/PaxHeaders/exxengy.f900000644000000000000000000000013214760372376014247 xustar0030 mtime=1740764414.680361034 30 atime=1740764413.440354596 30 ctime=1740764414.680361034 elk-10.4.5/src/exxengy.f900000644002504400250440000000540514760372376016775 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine exxengy use modmain use modmpi use modomp implicit none ! local variables integer ik,ist,jst,is,ia integer nrc,nrci,npc integer m1,m2,nthd complex(8) z1 ! automatic arrays complex(4) wfcr1(npcmtmax,2),wfcr2(npcmtmax,2) complex(4) crhomt(npcmtmax),cvclmt(npcmtmax) ! external functions complex(8), external :: zcfmtinp ! zero the exchange energy engyx=0.d0 !--------------------------------------------------! ! val-val-val and val-cr-val contributions ! !--------------------------------------------------! call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(exxengy_) write(*,'("Info(exxengy): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(exxengy_) call exxengyk(ik) end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) ! add energies from each process and redistribute call mpi_allreduce(mpi_in_place,engyx,1,mpi_double_precision,mpi_sum,mpicom, & ierror) !-----------------------------------! ! core-core-core contribution ! !-----------------------------------! ! begin loops over atoms and species do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) do jst=1,nstsp(is) if (spcore(jst,is)) then do m2=-ksp(jst,is),ksp(jst,is)-1 ! generate the core wavefunction in spherical coordinates (pass in m-1/2) call wavefcr(.false.,lradstp,is,ia,jst,m2,npcmtmax,wfcr2) do ist=1,nstsp(is) if (spcore(ist,is)) then do m1=-ksp(ist,is),ksp(ist,is)-1 call wavefcr(.false.,lradstp,is,ia,ist,m1,npcmtmax,wfcr1) ! calculate the complex overlap density call crho2(npc,wfcr1,wfcr1(:,2),wfcr2,wfcr2(:,2),crhomt) call cfshtip(nrc,nrci,crhomt) ! calculate the Coulomb potential call cpotclmt(nrc,nrci,nrcmtmax,rlcmt(:,:,is),wprcmt(:,:,is), & crhomt,cvclmt) z1=zcfmtinp(nrc,nrci,wr2cmt(:,is),crhomt,cvclmt) engyx=engyx-0.5d0*dble(z1) end do ! end loop over ist end if end do end do ! end loop over jst end if end do ! end loops over atoms and species end do end do return contains pure subroutine crho2(n,wf11,wf12,wf21,wf22,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf11(n),wf12(n),wf21(n),wf22(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf11(1:n))*wf21(1:n)+conjg(wf12(1:n))*wf22(1:n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/gentauk.f900000644000000000000000000000013214760372376014216 xustar0030 mtime=1740764414.681361039 30 atime=1740764413.441354601 30 ctime=1740764414.681361039 elk-10.4.5/src/gentauk.f900000644002504400250440000000562114760372376016744 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gentauk(ik,lock) use modmain use modomp implicit none ! arguments integer, intent(in) :: ik integer(omp_lock_kind), intent(inout) :: lock(natmtot) ! local variables integer ispn,jspn,nst,ist,jst integer is,ias,nrc,nrci integer npc,igk,ifg,i real(8) wo ! automatic arrays integer idx(nstsv) ! automatic arrays complex(8) gzfmt(npcmtmax,3),zfmt(npcmtmax),zfft(ngtc) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfgp(:,:,:) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) ! find the matching coefficients do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! count and index the occupied states nst=0 do ist=1,nstsv if (abs(occsv(ist,ik)) < epsocc) cycle nst=nst+1 idx(nst)=ist end do ! calculate the second-variational wavefunctions for occupied states allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfgp(ngkmax,nspinor,nst)) call genwfsv(.true.,.true.,nst,idx,ngdgc,igfc,ngk(:,ik),igkig(:,:,ik),apwalm, & evecfv,evecsv,wfmt,ngkmax,wfgp) deallocate(apwalm,evecfv,evecsv) !-------------------------! ! muffin-tin part ! !-------------------------! do ist=1,nst jst=idx(ist) wo=0.5d0*wkpt(ik)*occsv(jst,ik) do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! compute the gradient of the wavefunction call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is), & wfmt(:,ias,ispn,ist),npcmtmax,gzfmt) do i=1,3 ! convert gradient to spherical coordinates call zbsht(nrc,nrci,gzfmt(:,i),zfmt) ! add to total in muffin-tin call omp_set_lock(lock(ias)) taumt(1:npc,ias,ispn)=taumt(1:npc,ias,ispn) & +wo*(dble(zfmt(1:npc))**2+aimag(zfmt(1:npc))**2) call omp_unset_lock(lock(ias)) end do end do end do end do deallocate(wfmt) !---------------------------! ! interstitial part ! !---------------------------! do ist=1,nst jst=idx(ist) wo=0.5d0*wkpt(ik)*occsv(jst,ik)/omega do ispn=1,nspinor jspn=jspnfv(ispn) do i=1,3 zfft(1:ngtc)=0.d0 do igk=1,ngk(jspn,ik) ifg=igfc(igkig(igk,jspn,ik)) zfft(ifg)=vgkc(i,igk,jspn,ik)*zi*wfgp(igk,ispn,ist) end do call zfftifc(3,ngdgc,1,zfft) !$OMP CRITICAL(gentauk_) tauir(1:ngtc,ispn)=tauir(1:ngtc,ispn) & +wo*(dble(zfft(1:ngtc))**2+aimag(zfft(1:ngtc))**2) !$OMP END CRITICAL(gentauk_) end do end do end do deallocate(wfgp) end subroutine elk-10.4.5/src/PaxHeaders/gradrfmt.f900000644000000000000000000000013214760372376014366 xustar0030 mtime=1740764414.682361044 30 atime=1740764413.442354607 30 ctime=1740764414.682361044 elk-10.4.5/src/gradrfmt.f900000644002504400250440000000374114760372376017115 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gradrfmt ! !INTERFACE: subroutine gradrfmt(nr,nri,ri,wcr,rfmt,ld,grfmt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on inner part of muffin-tin (in,integer) ! ri : 1/r on the radial mesh (in,real(nr)) ! wcr : weights for spline coefficients on radial mesh (in,real(12,nr)) ! rfmt : real muffin-tin function (in,real(*)) ! ld : leading dimension (in,integer) ! grfmt : gradient of rfmt (out,real(ld,3)) ! !DESCRIPTION: ! Calculates the gradient of a real muffin-tin function. In other words, given ! the real spherical harmonic expansion coefficients $f_{lm}(r)$ of a function ! $f({\bf r})$, the routine returns ${\bf F}_{lm}$ where ! $$ \sum_{lm}{\bf F}_{lm}(r)R_{lm}(\hat{\bf r})=\nabla f({\bf r}), $$ ! and $R_{lm}$ is a real spherical harmonic function. This is done by first ! converting the function to a complex spherical harmonic expansion and then ! using the routine {\tt gradzfmt}. See routine {\tt genrlm}. ! ! !REVISION HISTORY: ! Created August 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: ri(nr),wcr(12,nr),rfmt(*) integer, intent(in) :: ld real(8), intent(out) :: grfmt(ld,3) ! local variables integer i ! allocatable arrays complex(8), allocatable :: zfmt(:),gzfmt(:,:) allocate(zfmt(ld),gzfmt(ld,3)) ! convert real to complex spherical harmonic expansion call rtozfmt(nr,nri,rfmt,zfmt) ! compute the gradient call gradzfmt(nr,nri,ri,wcr,zfmt,ld,gzfmt) ! convert complex to real spherical harmonic expansion do i=1,3 call ztorfmt(nr,nri,gzfmt(:,i),grfmt(:,i)) ! improve stability by smoothing the gradient call rfmtsm(msmgmt,nr,nri,grfmt(:,i)) end do deallocate(zfmt,gzfmt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/checkfsm.f900000644000000000000000000000013214760372376014343 xustar0030 mtime=1740764414.684361055 30 atime=1740764413.444354617 30 ctime=1740764414.684361055 elk-10.4.5/src/checkfsm.f900000644002504400250440000000303614760372376017067 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine checkfsm use modmain implicit none ! local variables integer isym,lspn integer is,ia,ja real(8) sc(3,3),v(3),t1 if (fsmtype == 0) return do isym=1,nsymcrys lspn=lspnsymc(isym) ! proper rotation matrix in Cartesian coordinates sc(:,:)=dble(symlatd(lspn))*symlatc(:,:,lspn) ! check invariance of global moment if ((abs(fsmtype) == 1).or.(abs(fsmtype) == 3)) then call r3mv(sc,momfix,v) t1=sum(abs(momfix(:)-v(:))) if (t1 > epslat) then write(*,*) write(*,'("Error(checkfsm): momfix not invariant under symmetry group")') write(*,*) stop end if end if ! check invariance of muffin-tin moments if ((abs(fsmtype) == 2).or.(abs(fsmtype) == 3)) then do is=1,nspecies do ia=1,natoms(is) ! if any component is >= 1000 then do not fix the moment t1=sum(abs(mommtfix(:,ia,is))) if (t1 >= 1000.d0) cycle ! equivalent atom ja=ieqatom(ia,is,isym) call r3mv(sc,mommtfix(:,ja,is),v) t1=sum(abs(mommtfix(:,ia,is)-v(:))) if (t1 > epslat) then write(*,*) write(*,'("Error(checkfsm): mommtfix not invariant under symmetry & &group")') write(*,'(" for species ",I4)') is write(*,'(" and equivalent atoms ",2I4)') ia,ja write(*,*) stop end if end do end do end if end do end subroutine elk-10.4.5/src/PaxHeaders/genrlmv.f900000644000000000000000000000013014760372376014230 xustar0029 mtime=1740764414.68536106 30 atime=1740764413.446354628 29 ctime=1740764414.68536106 elk-10.4.5/src/genrlmv.f900000644002504400250440000000371314760372376016760 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: genrlmv ! !INTERFACE: subroutine genrlmv(lmax,v,rlm) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum angular momentum (in,integer) ! v : input vector (in,real(3)) ! rlm : array of real spherical harmonics (out,real((lmax+1)**2)) ! !DESCRIPTION: ! Generates a sequence of real spherical harmonics evaluated at angles ! $(\theta,\phi)$ for $00 \\ ! \sqrt{2}\,{\rm Im}\{Y_{lm}(\theta,\phi)\} & m<0 \\ ! {\rm Re}\{Y_{lm}(\theta,\phi)\} & m=0 ! \end{cases} $$ ! where $Y_{lm}$ are the complex spherical harmonics. These functions are ! orthonormal and complete and may be used for expanding real-valued functions ! on the sphere. This routine is numerically stable and accurate to near ! machine precision for $l\le 50$. See routine {\tt genylmv}. ! ! !REVISION HISTORY: ! Created March 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax real(8), intent(in) :: v(3) real(8), intent(out) :: rlm(*) ! local variables integer l,lm,n real(8), parameter :: sqtwo=1.4142135623730950488d0 ! automatic arrays complex(8) ylm((lmax+1)**2) if ((lmax < 0).or.(lmax > 50)) then write(*,*) write(*,'("Error(genrlmv): lmax out of range : ",I8)') lmax write(*,*) stop end if ! generate complex spherical harmonics call genylmv(.false.,lmax,v,ylm) ! convert to real spherical harmonics rlm(1)=dble(ylm(1)) do l=1,lmax n=l-1 lm=l**2+1 rlm(lm:lm+n)=sqtwo*aimag(ylm(lm:lm+n)) lm=lm+l rlm(lm)=dble(ylm(lm)) lm=lm+1 rlm(lm:lm+n)=sqtwo*dble(ylm(lm:lm+n)) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/mae.f900000644000000000000000000000013214760372376013322 xustar0030 mtime=1740764414.686361065 30 atime=1740764413.447354633 30 ctime=1740764414.686361065 elk-10.4.5/src/mae.f900000644002504400250440000001010114760372376016035 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine mae use modmain use modmpi use moddelf use modtest implicit none ! local variables integer i,j,i0,i1 real(8) e0,e1,de real(8) v1(3),v2(3),th real(8) a(3,3),b(3,3) ! initialise global variables call init0 ! store original parameters avec0(:,:)=avec(:,:) spinpol0=spinpol spinorb0=spinorb cmagz0=cmagz bfieldc00(:)=bfieldc0(:) reducebf0=reducebf fsmtype0=fsmtype vkloff0(:)=vkloff(:) ! enable spin-orbit coupling spinorb=.true. ! enforce collinear magnetism in the z-direction cmagz=.true. ! no fixed spin moment calculation: the crystal is rotated instead fsmtype=0 ! if task=28 then start from atomic densities; if task=29 read STATE.OUT trdstate=(task == 29) ! zero k-point offset vkloff(:)=0.d0 ! start with large magnetic field bfieldc0(1:2)=0.d0 bfieldc0(3)=-2.d0 ! reduce the external magnetic field after each s.c. loop reducebf=0.75d0 ! generate the spin moment directions in (theta,phi) coordinates call gentpmae ! open MAE_INFO.OUT if (mp_mpi) then open(71,file='MAE_INFO.OUT',form='FORMATTED') write(71,*) write(71,'("Scale factor of spin-orbit coupling term : ",G18.10)') socscf end if i0=1; i1=1 e0=1.d8; e1=-1.d8 ! loop over points on sphere do i=1,npmae if (mp_mpi) then write(*,'("Info(mae): fixed spin moment direction ",I6," of ",I6)') i,npmae end if ! rotate lattice vectors instead of moment (thanks to J. Glasbrenner, ! K. Bussmann and I. Mazin) ! first by -phi around the z-axis v1(:)=0.d0 v1(3)=1.d0 th=-tpmae(2,i) call axangrot(v1,th,a) ! then by -theta around the y-axis v1(:)=0.d0 v1(2)=1.d0 th=-tpmae(1,i) call axangrot(v1,th,b) call r3mm(b,a,rotsht) call r3mm(rotsht,avec0,avec) ! find the corresponding moment direction vector call r3minv(rotsht,a) v1(:)=0.d0 v1(3)=1.d0 call r3mv(a,v1,v2) do j=1,3 if (abs(v2(j)) < epslat) v2(j)=0.d0 end do ! rotate the spherical cover used for the spherical harmonic transform trotsht=.true. ! run the ground-state calculation call gndstate ! subsequent calculations should read the previous density trdstate=.true. ! make external magnetic field small bfieldc0(3)=-0.01d0 if (mp_mpi) then write(71,*) write(71,'("Fixed spin moment direction point ",I6," of ",I6)') i,npmae write(71,'("Spherical coordinates of direction : ",2G18.10)') tpmae(:,i) write(71,'("Direction vector (Cartesian coordinates) : ",3G18.10)') v2 write(71,'("Calculated total moment magnitude : ",G18.10)') momtotm write(71,'("Total energy : ",G22.12)') engytot flush(71) end if ! check for minimum and maximum total energy if (engytot < e0) then e0=engytot i0=i end if if (engytot > e1) then e1=engytot i1=i end if ! delete the eigenvector files call delfiles(evec=.true.) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end do ! magnetic anisotropy energy de=e1-e0 if (mp_mpi) then write(71,*) write(71,'("Minimum energy point : ",I6)') i0 write(71,'("Maximum energy point : ",I6)') i1 write(71,*) write(71,'("Estimated magnetic anisotropy energy (MAE) : ",G18.10)') de write(71,*) write(71,'("MAE per unit volume : ",G18.10)') de/omega close(71) open(50,file='MAE.OUT',form='FORMATTED') write(50,'(G18.10)') de close(50) open(50,file='MAEPUV.OUT',form='FORMATTED') write(50,'(G18.10)') de/omega close(50) write(*,*) write(*,'("Info(mae):")') write(*,'(" Estimated magnetic anisotropy energy written to MAE.OUT")') write(*,'(" MAE per unit volume written to MAEPUV.OUT")') write(*,*) write(*,'(" Number of fixed spin moment directions used : ",I6)') npmae write(*,*) write(*,'(" Additional information written to MAE_INFO.OUT")') end if ! write the MAE to test file call writetest(28,'magnetic anisotropy energy',tol=1.d-5,rv=de) ! restore original input parameters avec(:,:)=avec0(:,:) spinpol=spinpol0 spinorb=spinorb0 cmagz=cmagz0 fsmtype=fsmtype0 bfieldc0(:)=bfieldc00(:) reducebf=reducebf0 vkloff(:)=vkloff0(:) trotsht=.false. end subroutine elk-10.4.5/src/PaxHeaders/writegvecrf.f900000644000000000000000000000013014760372376015105 xustar0029 mtime=1740764414.68736107 30 atime=1740764413.449354643 29 ctime=1740764414.68736107 elk-10.4.5/src/writegvecrf.f900000644002504400250440000000077714760372376017644 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writegvecrf use modmain implicit none ! local variables integer ig open(50,file='GVECRF.OUT',form='FORMATTED',action='WRITE') write(50,'(G18.10," : gmaxrf")') gmaxrf write(50,'(I8," : ngrf; G-vector index, ivg below")') ngrf do ig=1,ngrf write(50,'(I8,3I6)') ig,ivg(1:3,ig) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/zcfmtwr.f900000644000000000000000000000013214760372376014254 xustar0030 mtime=1740764414.688361076 30 atime=1740764413.451354653 30 ctime=1740764414.688361076 elk-10.4.5/src/zcfmtwr.f900000644002504400250440000000132214760372376016774 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine zcfmtwr(nr,nri,wr,zfmt,cfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(8), intent(in) :: zfmt(*) complex(4), intent(out) :: cfmt(*) ! local variables integer n,ir,i i=1 if (lmaxi == 1) then do ir=1,nri cfmt(i:i+3)=wr(ir)*zfmt(i:i+3) i=i+4 end do else n=lmmaxi-1 do ir=1,nri cfmt(i:i+n)=wr(ir)*zfmt(i:i+n) i=i+lmmaxi end do end if n=lmmaxo-1 do ir=nri+1,nr cfmt(i:i+n)=wr(ir)*zfmt(i:i+n) i=i+lmmaxo end do end subroutine elk-10.4.5/src/PaxHeaders/olpistl.f900000644000000000000000000000013214760372376014246 xustar0030 mtime=1740764414.689361081 30 atime=1740764413.452354659 30 ctime=1740764414.689361081 elk-10.4.5/src/olpistl.f900000644002504400250440000000233514760372376016773 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: olpistl ! !INTERFACE: pure subroutine olpistl(ngp,igpig,ld,o) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer) ! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax)) ! ld : leading dimension of o (in,integer) ! o : overlap matrix (inout,complex(*)) ! !DESCRIPTION: ! Computes the interstitial contribution to the overlap matrix for the APW ! basis functions. The overlap is given by ! $$ O^{\rm I}({\bf G+k,G'+k})=\tilde{\Theta}({\bf G-G'}), $$ ! where $\tilde{\Theta}$ is the characteristic function. See routine ! {\tt gencfun}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp,igpig(ngkmax),ld complex(8), intent(out) :: o(ld,*) ! local variables integer ig,j1,j2,j3,i,j do j=1,ngp ig=igpig(j) j1=ivg(1,ig); j2=ivg(2,ig); j3=ivg(3,ig) do i=1,j ig=igpig(i) ig=ivgig(ivg(1,ig)-j1,ivg(2,ig)-j2,ivg(3,ig)-j3) o(i,j)=cfunig(ig) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/hmlistl.f900000644000000000000000000000013214760372376014234 xustar0030 mtime=1740764414.691361091 30 atime=1740764413.454354669 30 ctime=1740764414.691361091 elk-10.4.5/src/hmlistl.f900000644002504400250440000000315214760372376016757 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: hmlistl ! !INTERFACE: pure subroutine hmlistl(ngp,igpig,vgpc,ld,h) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer) ! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax)) ! vgpc : G+p-vectors in Cartesian coordinates (in,real(3,ngkmax)) ! ld : leading dimension of h (in,integer) ! h : Hamiltonian matrix (inout,complex(*)) ! !DESCRIPTION: ! Computes the interstitial contribution to the Hamiltonian matrix for the APW ! basis functions. The Hamiltonian is given by ! $$ H^{\rm I}({\bf G+k,G'+k})=\frac{1}{2}({\bf G+k})\cdot({\bf G'+k}) ! \tilde{\Theta}({\bf G-G'})+V_s({\bf G-G'}), $$ ! where $V_s$ is the interstitial Kohn-Sham potential and $\tilde{\Theta}$ is ! the characteristic function. See routine {\tt gencfun}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp,igpig(ngkmax) real(8), intent(in) :: vgpc(3,ngkmax) integer, intent(in) :: ld complex(8), intent(out) :: h(ld,*) ! local variables integer j1,j2,j3,ig,i,j real(8) v1,v2,v3,t1 do j=1,ngp ig=igpig(j) j1=ivg(1,ig); j2=ivg(2,ig); j3=ivg(3,ig) v1=0.5d0*vgpc(1,j); v2=0.5d0*vgpc(2,j); v3=0.5d0*vgpc(3,j) do i=1,j ig=igpig(i) ig=ivgig(ivg(1,ig)-j1,ivg(2,ig)-j2,ivg(3,ig)-j3) t1=vgpc(1,i)*v1+vgpc(2,i)*v2+vgpc(3,i)*v3 h(i,j)=vsig(ig)+t1*cfunig(ig) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/olpalo.f900000644000000000000000000000013214760372376014046 xustar0030 mtime=1740764414.692361096 30 atime=1740764413.455354674 30 ctime=1740764414.692361096 elk-10.4.5/src/olpalo.f900000644002504400250440000000133514760372376016572 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine olpalo(is,ias,ngp,apwalm,ld,o) use modmain implicit none ! arguments integer, intent(in) :: is,ias,ngp complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: o(ld,*) ! local variables integer ilo,io,l,lm,j real(8) t1 do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 j=ngp+idxlo(lm,ilo,ias) do io=1,apword(l,is) t1=oalo(io,ilo,ias) o(1:ngp,j)=o(1:ngp,j)+t1*conjg(apwalm(1:ngp,io,lm)) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/hmlalo.f900000644000000000000000000000013214760372376014034 xustar0030 mtime=1740764414.693361101 30 atime=1740764413.457354684 30 ctime=1740764414.693361101 elk-10.4.5/src/hmlalo.f900000644002504400250440000000232214760372376016555 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine hmlalo(is,ias,ngp,apwalm,ld,h) use modmain implicit none ! arguments integer, intent(in) :: is,ias,ngp complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: h(ld,*) ! local variables integer io,ilo,j integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb complex(8) z1 do ilo=1,nlorb(is) l1=lorbl(ilo,is) do lm1=l1**2+1,(l1+1)**2 j=ngp+idxlo(lm1,ilo,ias) do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do io=1,apword(l3,is) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*hloa(lma:lmb,io,l3,ilo,ias)) end do ! note that what is actually computed is the Hermitian conjugate of if (abs(dble(z1))+abs(aimag(z1)) > 1.d-14) then h(1:ngp,j)=h(1:ngp,j)+conjg(z1*apwalm(1:ngp,io,lm3)) end if end do end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/olplolo.f900000644000000000000000000000013114760372376014237 xustar0030 mtime=1740764414.694361107 29 atime=1740764413.45835469 30 ctime=1740764414.694361107 elk-10.4.5/src/olplolo.f900000644002504400250440000000124614760372376016765 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine olplolo(is,ias,ngp,ld,o) use modmain implicit none ! arguments integer, intent(in) :: is,ias,ngp,ld complex(8), intent(out) :: o(ld,*) ! local variables integer ilo,jlo,l,lm,i,j do ilo=1,nlorb(is) l=lorbl(ilo,is) do jlo=1,nlorb(is) if (lorbl(jlo,is) == l) then do lm=l**2+1,(l+1)**2 i=ngp+idxlo(lm,ilo,ias) j=ngp+idxlo(lm,jlo,ias) if (i <= j) o(i,j)=ololo(ilo,jlo,ias) end do end if end do end do end subroutine elk-10.4.5/src/PaxHeaders/hmllolo.f900000644000000000000000000000013014760372376014224 xustar0030 mtime=1740764414.695361112 28 atime=1740764413.4603547 30 ctime=1740764414.695361112 elk-10.4.5/src/hmllolo.f900000644002504400250440000000171614760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine hmllolo(is,ias,ngp,ld,h) use modmain implicit none ! arguments integer, intent(in) :: is,ias,ngp,ld complex(8), intent(out) :: h(ld,*) ! local variables integer ilo,jlo,i,j integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb complex(8) z1 do jlo=1,nlorb(is) l3=lorbl(jlo,is) do lm3=l3**2+1,(l3+1)**2 j=ngp+idxlo(lm3,jlo,ias) do ilo=1,nlorb(is) l1=lorbl(ilo,is) if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm1=l1**2+1,(l1+1)**2 i=ngp+idxlo(lm1,ilo,ias) if (i > j) cycle z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=(l2+1)**2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*hlolo(lma:lmb,jlo,ilo,ias)) end do h(i,j)=z1 end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/olpaa.f900000644000000000000000000000013214760372376013654 xustar0030 mtime=1740764414.697361122 30 atime=1740764413.461354705 30 ctime=1740764414.697361122 elk-10.4.5/src/olpaa.f900000644002504400250440000000151114760372376016374 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine olpaa(tor,is,ngp,apwalm,ld,o) use modmain implicit none ! arguments logical, intent(in) :: tor integer, intent(in) :: is,ngp complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: o(*) ! local variables integer io,l,lm,i ! automatic arrays complex(8) a(lmoapw(is),ngp) i=0 do l=0,lmaxapw do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) i=i+1 a(i,1:ngp)=apwalm(1:ngp,io,lm) end do end do end do if (tor) then ! matrix O is real call rzmmaau(lmoapw(is),ngp,a,ld,o) else ! matrix O is complex call zmmaau(lmoapw(is),ngp,a,ld,o) end if end subroutine elk-10.4.5/src/PaxHeaders/hmlaa.f900000644000000000000000000000013214760372376013642 xustar0030 mtime=1740764414.698361128 30 atime=1740764413.463354716 30 ctime=1740764414.698361128 elk-10.4.5/src/hmlaa.f900000644002504400250440000000415014760372376016364 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: hmlaa ! !INTERFACE: subroutine hmlaa(thr,is,ias,ngp,apwalm,ld,h) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! thr : .true. if the matrix h is real valued (in,logical) ! is : species number (in,integer) ! ias : joint atom and species number (in,integer) ! ngp : number of G+p-vectors (in,integer) ! apwalm : APW matching coefficients (in,complex(ngkmax,apwordmax,lmmaxapw)) ! ld : leading dimension of h (in,integer) ! h : Hamiltonian matrix (inout,complex(*)) ! !DESCRIPTION: ! Calculates the APW-APW contribution to the Hamiltonian matrix. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: thr integer, intent(in) :: is,ias,ngp complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: h(*) ! local variables integer io,jo,i integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb complex(8) z1 ! automatic arrays complex(8) y(ngp),a(lmoapw(is),ngp),b(lmoapw(is),ngp) i=0 do l1=0,lmaxapw do lm1=l1**2+1,(l1+1)**2 do io=1,apword(l1,is) i=i+1 y(1:ngp)=0.d0 do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do jo=1,apword(l3,is) z1=0.d0 ! kinetic and potential contribution do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*haa(lma:lmb,jo,l3,io,l1,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-12) then call zaxpy(ngp,z1,apwalm(:,jo,lm3),1,y,1) end if end do end do end do a(i,1:ngp)=apwalm(1:ngp,io,lm1) b(i,1:ngp)=y(1:ngp) end do end do end do if (thr) then ! matrix H is real call rzmmabu(lmoapw(is),ngp,a,b,ld,h) else ! matrix H is complex call zmmabu(lmoapw(is),ngp,a,b,ld,h) end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/gengclg.f900000644000000000000000000000013214760372376014166 xustar0030 mtime=1740764414.699361133 30 atime=1740764413.464354721 30 ctime=1740764414.699361133 elk-10.4.5/src/gengclg.f900000644002504400250440000000057314760372376016715 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengclg use modmain implicit none ! local variables if (allocated(gclg)) deallocate(gclg) allocate(gclg(ngvec)) gclg(1)=0.d0 gclg(2:ngvec)=fourpi/gc(2:ngvec)**2 end subroutine elk-10.4.5/src/PaxHeaders/rhomagsh.f900000644000000000000000000000013214760372376014370 xustar0030 mtime=1740764414.700361138 30 atime=1740764413.466354731 30 ctime=1740764414.700361138 elk-10.4.5/src/rhomagsh.f900000644002504400250440000000215214760372376017112 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rhomagsh ! !INTERFACE: subroutine rhomagsh ! !USES: use modmain use modomp ! !DESCRIPTION: ! Converts the muffin-tin density and magnetisation from spherical coordinates ! to a spherical harmonic expansion. See {\tt rhomagk}. ! ! !REVISION HISTORY: ! Created January 2009 (JKD) !EOP !BOC implicit none ! local variables integer idm,is,ias,nthd call holdthd(2*natmtot,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(is,idm) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ! convert the density to spherical harmonics call rfshtip(nrcmt(is),nrcmti(is),rhomt(:,ias)) end do !$OMP END DO NOWAIT do idm=1,ndmag !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ! convert the magnetisation to spherical harmonics call rfshtip(nrcmt(is),nrcmti(is),magmt(:,ias,idm)) end do !$OMP END DO end do !$OMP END PARALLEL call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/charge.f900000644000000000000000000000013214760372376014011 xustar0030 mtime=1740764414.701361143 30 atime=1740764413.467354736 30 ctime=1740764414.701361143 elk-10.4.5/src/charge.f900000644002504400250440000000201214760372376016526 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: charge ! !INTERFACE: subroutine charge ! !USES: use modmain use modtest ! !DESCRIPTION: ! Computes the muffin-tin, interstitial and total charges by integrating the ! density. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ias real(8) t1 ! external functions real(8), external :: rfmtint ! find the muffin-tin charges chgmttot=0.d0 do ias=1,natmtot is=idxis(ias) chgmt(ias)=rfmtint(nrmt(is),nrmti(is),wr2mt(:,is),rhomt(:,ias)) chgmttot=chgmttot+chgmt(ias) end do ! find the interstitial charge t1=dot_product(rhoir(1:ngtot),cfunir(1:ngtot)) chgir=t1*omega/dble(ngtot) ! total calculated charge chgcalc=chgmttot+chgir ! write total calculated charge to test file call writetest(400,'calculated total charge',tol=1.d-6,rv=chgcalc) end subroutine !EOC elk-10.4.5/src/PaxHeaders/moment.f900000644000000000000000000000013214760372376014057 xustar0030 mtime=1740764414.702361148 30 atime=1740764413.469354747 30 ctime=1740764414.702361148 elk-10.4.5/src/moment.f900000644002504400250440000000256214760372376016606 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: moment ! !INTERFACE: subroutine moment ! !USES: use modmain use modtest ! !DESCRIPTION: ! Computes the muffin-tin, interstitial and total moments by integrating the ! magnetisation. ! ! !REVISION HISTORY: ! Created January 2005 (JKD) !EOP !BOC implicit none ! local variables integer idm,is,ias real(8) t1 ! external functions real(8), external :: rfmtint if (.not.spinpol) then mommt(:,:)=0.d0 mommttot(:)=0.d0 momir(:)=0.d0 momtot(:)=0.d0 momtotm=0.d0 return end if ! find the muffin-tin moments mommttot(:)=0.d0 do idm=1,ndmag do ias=1,natmtot is=idxis(ias) mommt(idm,ias)=rfmtint(nrmt(is),nrmti(is),wr2mt(:,is),magmt(:,ias,idm)) mommttot(idm)=mommttot(idm)+mommt(idm,ias) end do end do ! find the interstitial and total moments do idm=1,ndmag t1=dot_product(magir(1:ngtot,idm),cfunir(1:ngtot)) momir(idm)=t1*omega/dble(ngtot) momtot(idm)=mommttot(idm)+momir(idm) end do ! total moment magnitude if (ncmag) then momtotm=sqrt(momtot(1)**2+momtot(2)**2+momtot(3)**2) else momtotm=abs(momtot(1)) end if ! write total moment magnitude to test file call writetest(450,'total moment magnitude',tol=1.d-3,rv=momtotm) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rfint0.f900000644000000000000000000000013214760372376013762 xustar0030 mtime=1740764414.704361159 30 atime=1740764413.470354752 30 ctime=1740764414.704361159 elk-10.4.5/src/rfint0.f900000644002504400250440000000144314760372376016506 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfint0(rf0,rfmt,rfir) use modmain implicit none ! arguments real(8), intent(in) :: rf0 real(8), intent(inout) :: rfmt(npmtmax,natmtot),rfir(ngtot) ! local variables integer is,ias,nr,nri integer iro,i0,i1 real(8) t1 ! external functions real(8), external :: rfint t1=rfint(rfmt,rfir) t1=rf0-t1/omega rfir(1:ngtot)=rfir(1:ngtot)+t1 t1=t1*y00i do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 i1=lmmaxi*(nri-1)+1 rfmt(1:i1:lmmaxi,ias)=rfmt(1:i1:lmmaxi,ias)+t1 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 rfmt(i0:i1:lmmaxo,ias)=rfmt(i0:i1:lmmaxo,ias)+t1 end do end subroutine elk-10.4.5/src/PaxHeaders/r3mdet.f900000644000000000000000000000013214760372376013756 xustar0030 mtime=1740764414.705361164 30 atime=1740764413.472354762 30 ctime=1740764414.705361164 elk-10.4.5/src/r3mdet.f900000644002504400250440000000126114760372376016500 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mdet ! !INTERFACE: pure real(8) function r3mdet(a) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,real(3,3)) ! !DESCRIPTION: ! Returns the determinant of a real $3\times 3$ matrix $A$. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3) r3mdet=a(1,1)*(a(2,2)*a(3,3)-a(3,2)*a(2,3)) & +a(2,1)*(a(3,2)*a(1,3)-a(1,2)*a(3,3)) & +a(3,1)*(a(1,2)*a(2,3)-a(2,2)*a(1,3)) end function !EOC elk-10.4.5/src/PaxHeaders/gencfrc.f900000644000000000000000000000013214760372376014167 xustar0030 mtime=1740764414.706361169 30 atime=1740764413.473354768 30 ctime=1740764414.706361169 elk-10.4.5/src/gencfrc.f900000644002504400250440000000114714760372376016714 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gencfrc use modmain implicit none ! local variables integer ig,ifg ! automatic arrays complex(8) zfft(nfgrzc) do ifg=1,nfgrzc ig=igrzfc(ifg) if (ig <= ngvc) then zfft(ifg)=cfunig(ig) else zfft(ifg)=0.d0 end if end do ! allocate global array if (allocated(cfrc)) deallocate(cfrc) allocate(cfrc(ngtc)) ! Fourier transform to real-space coarse grid call rzfftifc(3,ngdgc,1,cfrc,zfft) end subroutine elk-10.4.5/src/PaxHeaders/checkstop.f900000644000000000000000000000013214760372376014543 xustar0030 mtime=1740764414.707361174 30 atime=1740764413.475354778 30 ctime=1740764414.707361174 elk-10.4.5/src/checkstop.f900000644002504400250440000000114114760372376017262 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine checkstop use modmain use modmpi use moddelf implicit none ! check for STOP file (only MPI master process) if (mp_mpi) then inquire(file='STOP',exist=tstop) if (tstop) then write(*,'("Info(checkstop): STOP file exists")') ! delete the STOP file call delfile('STOP') end if end if ! broadcast tstop from master process to all other processes call mpi_bcast(tstop,1,mpi_logical,0,mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/genbs.f900000644000000000000000000000013214760372376013656 xustar0030 mtime=1740764414.708361179 30 atime=1740764413.476354783 30 ctime=1740764414.708361179 elk-10.4.5/src/genbs.f900000644002504400250440000000356714760372376016413 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine genbs use modmain use modomp implicit none ! local variables integer idm,is,ia,ias integer nrc,nrci,npc,nthd real(8) cb,t1 if (.not.spinpol) return ! coupling constant of the external field (g_e/4c) cb=gfacte/(4.d0*solsc) !------------------------------------! ! muffin-tin Kohn-Sham field ! !------------------------------------! call holdthd(natmtot+ndmag,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ias,is,ia,nrc) & !$OMP PRIVATE(nrci,npc,idm,t1) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ia=idxia(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! exchange-correlation magnetic field in spherical coordinates do idm=1,ndmag call rfmtftoc(nrc,nrci,bxcmt(:,ias,idm),bsmt(:,ias,idm)) call rbshtip(nrc,nrci,bsmt(:,ias,idm)) end do ! add the external magnetic field t1=cb*(bfcmt(3,ia,is)+bfieldc(3)) bsmt(1:npc,ias,ndmag)=bsmt(1:npc,ias,ndmag)+t1 if (ncmag) then do idm=1,2 t1=cb*(bfcmt(idm,ia,is)+bfieldc(idm)) bsmt(1:npc,ias,idm)=bsmt(1:npc,ias,idm)+t1 end do end if end do !$OMP END DO NOWAIT !-----------------------------------------------! ! interstitial Kohn-Sham magnetic field ! !-----------------------------------------------! !$OMP DO SCHEDULE(DYNAMIC) do idm=1,ndmag if (ncmag) then t1=cb*bfieldc(idm) else t1=cb*bfieldc(3) end if bsir(1:ngtot,idm)=bxcir(1:ngtot,idm)+t1 end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) ! add the magnetic dipole field if required if (tbdip) call bdipole ! multiply interstitial part by characteristic function and store on coarse grid do idm=1,ndmag call rfirftoc(bsir(:,idm),bsirc(:,idm)) end do end subroutine elk-10.4.5/src/PaxHeaders/gradwf2.f900000644000000000000000000000013214760372376014114 xustar0030 mtime=1740764414.709361184 30 atime=1740764413.477354788 30 ctime=1740764414.709361184 elk-10.4.5/src/gradwf2.f900000644002504400250440000000563014760372376016642 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gradwf2(ik,gwf2mt,gwf2ir) use modmain implicit none ! arguments integer, intent(in) :: ik real(8), intent(inout) :: gwf2mt(npmtmax,natmtot),gwf2ir(ngtot) ! local variables integer ispn,jspn,nst,ist,jst integer is,ia,ias,nrc,nrci,npc integer igk,ifg,i real(8) wo complex(8) z1 ! automatic arrays integer idx(nstsv) complex(8) gwfmt(npcmtmax,3),zfmt(npcmtmax) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:) complex(8), allocatable :: zfft(:) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik),sfacgk(:,:,ispn,ik),& apwalm(:,:,:,:,ispn)) end do ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! count and index the occupied states nst=0 do ist=1,nstsv if (abs(occsv(ist,ik)) < epsocc) cycle nst=nst+1 idx(nst)=ist end do ! calculate the second-variational wavefunctions for occupied states allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfgk(ngkmax,nspinor,nst)) call genwfsv(.true.,.true.,nst,idx,ngdgc,igfc,ngk(:,ik),igkig(:,:,ik),apwalm, & evecfv,evecsv,wfmt,ngkmax,wfgk) deallocate(apwalm) !-------------------------! ! muffin-tin part ! !-------------------------! do ist=1,nst jst=idx(ist) wo=wkpt(ik)*occsv(jst,ik) do ispn=1,nspinor do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) ! compute the gradient of the wavefunction call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is), & wfmt(:,ias,ispn,ist),npcmtmax,gwfmt) do i=1,3 ! convert gradient from spherical harmonics to spherical coordinates call zbsht(nrc,nrci,gwfmt(:,i),zfmt) ! add to total gwf2mt(1:npc,ias)=gwf2mt(1:npc,ias) & +wo*(dble(zfmt(1:npc))**2+aimag(zfmt(1:npc))**2) end do end do end do end do end do deallocate(wfmt) !---------------------------! ! interstitial part ! !---------------------------! allocate(zfft(ngtc)) do ist=1,nst jst=idx(ist) wo=wkpt(ik)*occsv(jst,ik)/omega do ispn=1,nspinor jspn=jspnfv(ispn) ! compute gradient of wavefunction do i=1,3 zfft(1:ngtc)=0.d0 do igk=1,ngk(jspn,ik) ifg=igfc(igkig(igk,jspn,ik)) z1=wfgk(igk,ispn,ist) zfft(ifg)=vgkc(i,igk,jspn,ik)*zi*z1 end do call zfftifc(3,ngdgc,1,zfft) gwf2ir(1:ngtc)=gwf2ir(1:ngtc) & +wo*(dble(zfft(1:ngtc))**2+aimag(zfft(1:ngtc))**2) end do end do end do deallocate(wfgk,zfft) end subroutine elk-10.4.5/src/PaxHeaders/writelinen.f900000644000000000000000000000013014760372376014736 xustar0029 mtime=1740764414.71036119 30 atime=1740764413.479354799 29 ctime=1740764414.71036119 elk-10.4.5/src/writelinen.f900000644002504400250440000000242414760372376017464 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writelinen ! !INTERFACE: subroutine writelinen ! !USES: use modmain ! !DESCRIPTION: ! Writes the linearisation energies for all APW and local-orbital functions to ! the file {\tt LINENGY.OUT}. ! ! !REVISION HISTORY: ! Created February 2004 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ias,l,io,ilo open(50,file='LINENGY'//trim(filext),form='FORMATTED') do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia write(50,'(" APW functions :")') do l=0,lmaxapw do io=1,apword(l,is) write(50,'(" l = ",I2,", energy derivative = ",I2," : ",G18.10)') l, & apwdm(io,l,is),apwe(io,l,ias) end do end do write(50,'(" local-orbital functions :")') do ilo=1,nlorb(is) do io=1,lorbord(ilo,is) write(50,'(" l.o. = ",I2,", l = ",I2,", energy derivative = ",I2,& &" : ",G18.10)') ilo,lorbl(ilo,is),lorbdm(io,ilo,is),lorbe(io,ilo,ias) end do end do end do end do close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rfmtlm.f900000644000000000000000000000012614760372376014064 xustar0028 mtime=1740764414.7123612 30 atime=1740764413.480354804 28 ctime=1740764414.7123612 elk-10.4.5/src/rfmtlm.f900000644002504400250440000000123714760372376016606 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine rfmtlm(lm,nr,nri,rfmt,fr) use modmain implicit none ! arguments integer, intent(in) :: lm,nr,nri real(8), intent(in) :: rfmt(npmtmax) real(8), intent(out) :: fr(nrmtmax) ! local variables integer iro,i0,i1 if (lm > lmmaxi) then fr(1:nri)=0.d0 else i1=lmmaxi*(nri-1)+lm fr(1:nri)=rfmt(lm:i1:lmmaxi) end if iro=nri+1 if (lm > lmmaxo) then fr(iro:nr)=0.d0 else i0=lmmaxi*nri+lm i1=lmmaxo*(nr-iro)+i0 fr(iro:nr)=rfmt(i0:i1:lmmaxo) end if end subroutine elk-10.4.5/src/PaxHeaders/putpmat.f900000644000000000000000000000013214760372376014252 xustar0030 mtime=1740764414.713361205 30 atime=1740764413.482354814 30 ctime=1740764414.713361205 elk-10.4.5/src/putpmat.f900000644002504400250440000000352514760372376017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putpmat(ik) use modmain use modmpi use modramdisk implicit none ! arguments integer, intent(in) :: ik ! local variables integer ispn,recl ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:),pmat(:,:,:) ! get the eigenvectors from file allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! calculate the wavefunctions for all states allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfgk(ngkmax,nspinor,nstsv)) call genwfsv(.true.,.true.,nstsv,[0],ngridg,igfft,ngk(:,ik),igkig(:,:,ik), & apwalm,evecfv,evecsv,wfmt,ngkmax,wfgk) deallocate(evecfv,evecsv,apwalm) ! calculate the momentum matrix elements allocate(pmat(nstsv,nstsv,3)) call genpmatk(ngk(:,ik),igkig(:,:,ik),vgkc(:,:,:,ik),wfmt,wfgk,pmat) deallocate(wfmt,wfgk) ! write the matrix elements in the second-variational basis !$OMP CRITICAL(u230) ! write to RAM disk if required if (ramdisk) then call putrd('PMAT.OUT',ik,v1=vkl(1:3,ik),n1=nstsv,nzv=nstsv*nstsv*3,zva=pmat) end if ! write to disk if required if (wrtdsk) then ! determine the record length inquire(iolength=recl) vkl(1:3,1),nstsv,pmat open(230,file='PMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(230,rec=ik) vkl(1:3,ik),nstsv,pmat close(230) end if !$OMP END CRITICAL(u230) deallocate(pmat) end subroutine elk-10.4.5/src/PaxHeaders/getpmat.f900000644000000000000000000000013114760372376014220 xustar0030 mtime=1740764414.714361211 29 atime=1740764413.48335482 30 ctime=1740764414.714361211 elk-10.4.5/src/getpmat.f900000644002504400250440000000514214760372376016745 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getpmat(vpl,pmat) use modmain use modramdisk implicit none ! arguments real(8), intent(in) :: vpl(3) complex(8), intent(out) :: pmat(nstsv,nstsv,3) ! local variables logical tgs integer isym,ik,ist,jst integer recl,nstsv_ real(8) vkl_(3),sc(3,3) real(8) ei,ej,eij,t1 complex(8) v1(3),v2(3) ! find the equivalent k-point number and symmetry which rotates vkl to vpl call findkpt(vpl,isym,ik) !$OMP CRITICAL(u230) ! read from RAM disk if required if (ramdisk) then call getrd('PMAT.OUT',ik,tgs,v1=vkl_,n1=nstsv_,nzv=nstsv*nstsv*3,zva=pmat) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,pmat open(230,file='PMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(230,rec=ik) vkl_,nstsv_,pmat close(230) 10 continue !$OMP END CRITICAL(u230) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getpmat): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" PMAT.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getpmat): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" PMAT.OUT : ",I8)') nstsv_ write(*,*) stop end if ! apply scissor correction if required if (tscissor) then do jst=1,nstsv ej=evalsv(jst,ik) do ist=1,nstsv ei=evalsv(ist,ik) eij=ei-ej ! note that the eigenvalues have *already* been scissor corrected if ((ei > efermi).and.(ej <= efermi)) then t1=eij/(eij-scissor) else if ((ei <= efermi).and.(ej > efermi)) then t1=eij/(eij+scissor) else cycle end if pmat(ist,jst,1:3)=pmat(ist,jst,1:3)*t1 end do end do end if ! if p = k then return t1=abs(vpl(1)-vkl(1,ik))+abs(vpl(2)-vkl(2,ik))+abs(vpl(3)-vkl(3,ik)) if (t1 < epslat) return ! rotate the matrix elements from the reduced to non-reduced k-point sc(1:3,1:3)=symlatc(1:3,1:3,lsplsymc(isym)) do jst=1,nstsv do ist=1,nstsv v1(1:3)=pmat(ist,jst,1:3) call rz3mv(sc,v1,v2) pmat(ist,jst,1:3)=v2(1:3) end do end do return contains pure subroutine rz3mv(a,x,y) implicit none real(8), intent(in) :: a(3,3) complex(8), intent(in) :: x(3) complex(8), intent(out) :: y(3) y(1)=a(1,1)*x(1)+a(1,2)*x(2)+a(1,3)*x(3) y(2)=a(2,1)*x(1)+a(2,2)*x(2)+a(2,3)*x(3) y(3)=a(3,1)*x(1)+a(3,2)*x(2)+a(3,3)*x(3) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/rfmtpack.f900000644000000000000000000000013114760372376014366 xustar0030 mtime=1740764414.715361216 29 atime=1740764413.48535483 30 ctime=1740764414.715361216 elk-10.4.5/src/rfmtpack.f900000644002504400250440000000136114760372376017112 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine rfmtpack(tpack,nr,nri,rfmt1,rfmt2) use modmain implicit none ! arguments logical, intent(in) :: tpack integer, intent(in) :: nr,nri real(8), intent(in) :: rfmt1(*) real(8), intent(out) :: rfmt2(*) ! local variables integer ir,i,j,k,n n=lmmaxi-1 i=1 j=1 if (tpack) then do ir=1,nri rfmt2(j:j+n)=rfmt1(i:i+n) i=i+lmmaxo j=j+lmmaxi end do else do ir=1,nri rfmt2(j:j+n)=rfmt1(i:i+n) i=i+lmmaxi k=j+lmmaxi j=j+lmmaxo rfmt2(k:j-1)=0.d0 end do end if n=lmmaxo*(nr-nri)-1 rfmt2(j:j+n)=rfmt1(i:i+n) end subroutine elk-10.4.5/src/PaxHeaders/zfmtpack.f900000644000000000000000000000013114760372376014376 xustar0030 mtime=1740764414.717361226 29 atime=1740764413.48735484 30 ctime=1740764414.717361226 elk-10.4.5/src/zfmtpack.f900000644002504400250440000000136714760372376017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine zfmtpack(tpack,nr,nri,zfmt1,zfmt2) use modmain implicit none ! arguments logical, intent(in) :: tpack integer, intent(in) :: nr,nri complex(8), intent(in) :: zfmt1(*) complex(8), intent(out) :: zfmt2(*) ! local variables integer ir,i,j,k,n n=lmmaxi-1 i=1 j=1 if (tpack) then do ir=1,nri zfmt2(j:j+n)=zfmt1(i:i+n) i=i+lmmaxo j=j+lmmaxi end do else do ir=1,nri zfmt2(j:j+n)=zfmt1(i:i+n) i=i+lmmaxi k=j+lmmaxi j=j+lmmaxo zfmt2(k:j-1)=0.d0 end do end if n=lmmaxo*(nr-nri)-1 zfmt2(j:j+n)=zfmt1(i:i+n) end subroutine elk-10.4.5/src/PaxHeaders/putevalfv.f900000644000000000000000000000013214760372376014574 xustar0030 mtime=1740764414.718361231 30 atime=1740764413.489354851 30 ctime=1740764414.718361231 elk-10.4.5/src/putevalfv.f900000644002504400250440000000171014760372376017315 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevalfv(fext,ik,evalfv) use modmain use modramdisk implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ik real(8), intent(in) :: evalfv(nstfv,nspnfv) ! local variables integer recl character(256) fname ! construct the filename fname='EVALFV'//trim(fext) !$OMP CRITICAL(u200) ! write to RAM disk if required if (ramdisk) then call putrd(fname,ik,v1=vkl(1:3,ik),n1=nstfv,n2=nspnfv,nrv=nstfv*nspnfv, & rva=evalfv) end if ! write to disk if required if (wrtdsk) then ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstfv,nspnfv,evalfv open(200,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) write(200,rec=ik) vkl(1:3,ik),nstfv,nspnfv,evalfv close(200) end if !$OMP END CRITICAL(u200) end subroutine elk-10.4.5/src/PaxHeaders/getevalfv.f900000644000000000000000000000013214760372376014543 xustar0030 mtime=1740764414.719361236 30 atime=1740764413.490354856 30 ctime=1740764414.719361236 elk-10.4.5/src/getevalfv.f900000644002504400250440000000351014760372376017264 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getevalfv(fext,ikp,vpl,evalfv) use modmain use modramdisk implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ikp real(8), intent(in) :: vpl(3) real(8), intent(out) :: evalfv(nstfv,nspnfv) ! local variables logical tgs integer isym,ik integer recl,nstfv_,nspnfv_ real(8) vkl_(3),t1 character(256) fname if (ikp > 0) then ik=ikp else ! find the k-point number call findkpt(vpl,isym,ik) end if ! construct the filename fname='EVALFV'//trim(fext) !$OMP CRITICAL(u200) ! read from RAM disk if required if (ramdisk) then call getrd(fname,ik,tgs,v1=vkl_,n1=nstfv_,n2=nspnfv_,nrv=nstfv*nspnfv, & rva=evalfv) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nstfv_,nspnfv_,evalfv open(200,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) read(200,rec=ik) vkl_,nstfv_,nspnfv_,evalfv close(200) 10 continue !$OMP END CRITICAL(u200) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevalfv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVALFV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstfv /= nstfv_) then write(*,*) write(*,'("Error(getevalfv): differing nstfv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstfv write(*,'(" EVALFV.OUT : ",I8)') nstfv_ write(*,*) stop end if if (nspnfv /= nspnfv_) then write(*,*) write(*,'("Error(getevalfv): differing nspnfv for k-point ",I8)') ik write(*,'(" current : ",I8)') nspnfv write(*,'(" EVALFV.OUT : ",I8)') nspnfv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/wfmtfv.f900000644000000000000000000000013214760372376014071 xustar0030 mtime=1740764414.720361242 30 atime=1740764413.491354861 30 ctime=1740764414.720361242 elk-10.4.5/src/wfmtfv.f900000644002504400250440000000701314760372376016614 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: wfmtfv ! !INTERFACE: subroutine wfmtfv(ias,ngp,apwalm,evecfv,wfmt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ias : joint atom and species number (in,integer) ! ngp : number of G+p-vectors (in,integer) ! apwalm : APW matching coefficients (in,complex(ngkmax,apwordmax,lmmaxapw)) ! evecfv : first-variational eigenvector (in,complex(nmatmax)) ! wfmt : complex muffin-tin wavefunction passed in as real array ! (out,real(2,*)) ! !DESCRIPTION: ! Calculates the first-variational wavefunction in the muffin-tin in terms of ! a spherical harmonic expansion. For atom $\alpha$ and a particular $k$-point ! ${\bf p}$, the $r$-dependent $(l,m)$-coefficients of the wavefunction for ! the $i$th state are given by ! $$ \Phi^{i{\bf p}}_{\alpha lm}(r)=\sum_{\bf G}b^{i{\bf p}}_{\bf G} ! \sum_{j=1}^{M^{\alpha}_l}A^{\alpha}_{jlm}({\bf G+p})u^{\alpha}_{jl}(r) ! +\sum_{j=1}^{N^{\alpha}}b^{i{\bf p}}_{(\alpha,j,m)}v^{\alpha}_j(r) ! \delta_{l,l_j}, $$ ! where $b^{i{\bf p}}$ is the $i$th eigenvector returned from routine ! {\tt eveqn}; $A^{\alpha}_{jlm}({\bf G+p})$ is the matching coefficient; ! $M^{\alpha}_l$ is the order of the APW; $u^{\alpha}_{jl}$ is the APW radial ! function; $N^{\alpha}$ is the number of local-orbitals; $v^{\alpha}_j$ is ! the $j$th local-orbital radial function; and $(\alpha,j,m)$ is a compound ! index for the location of the local-orbital in the eigenvector. See routines ! {\tt genapwfr}, {\tt genlofr}, {\tt match} and {\tt eveqn}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Fixed description, October 2004 (C. Brouder) ! Removed argument ist, November 2006 (JKD) ! Changed arguments and optimised, December 2014 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ias,ngp complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw),evecfv(nmatmax) complex(8), intent(out) :: wfmt(*) ! local variables integer is,io,ilo integer nrci,nrco,iro integer l,lm,npci,i complex(8) z1 ! external functions complex(8), external :: zdotu is=idxis(ias) iro=nrmti(is)+lradstp nrci=nrcmti(is) nrco=nrcmt(is)-nrci npci=npcmti(is) ! zero the wavefunction wfmt(1:npcmt(is))=0.d0 !-----------------------! ! APW functions ! !-----------------------! do l=0,lmaxo do lm=l**2+1,(l+1)**2 i=npci+lm do io=1,apword(l,is) z1=zdotu(ngp,evecfv,1,apwalm(:,io,lm),1) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (l <= lmaxi) then call zfzrf(nrci,z1,apwfr(1,1,io,l,ias),lmmaxi,wfmt(lm)) end if call zfzrf(nrco,z1,apwfr(iro,1,io,l,ias),lmmaxo,wfmt(i)) end do end do end do !---------------------------------! ! local-orbital functions ! !---------------------------------! do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 i=npci+lm z1=evecfv(ngp+idxlo(lm,ilo,ias)) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (l <= lmaxi) then call zfzrf(nrci,z1,lofr(1,1,ilo,ias),lmmaxi,wfmt(lm)) end if call zfzrf(nrco,z1,lofr(iro,1,ilo,ias),lmmaxo,wfmt(i)) end do end do return contains pure subroutine zfzrf(n,z,rf,ld,zf) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: z real(8), intent(in) :: rf(lradstp,n) integer, intent(in) :: ld complex(8), intent(inout) :: zf(ld,n) zf(1,1:n)=zf(1,1:n)+z*rf(1,1:n) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/putkmat.f900000644000000000000000000000013214760372376014245 xustar0030 mtime=1740764414.721361247 30 atime=1740764413.493354871 30 ctime=1740764414.721361247 elk-10.4.5/src/putkmat.f900000644002504400250440000000543714760372376017000 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putkmat(tfv,tvclcr,ik,vmt,vir,bmt,bir) use modmain use modmpi use modramdisk implicit none ! arguments logical, intent(in) :: tfv,tvclcr integer, intent(in) :: ik real(8), intent(in) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(in) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) ! local variables integer jst,ispn,recl ! automatic arrays complex(8) kmat(nstsv,nstsv),a(nstsv,nstsv) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:,:),evecsv(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:) ! get the eigenvalues/vectors from file for input reduced k-point allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! calculate the wavefunctions for all states of the input k-point allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfgk(ngkmax,nspinor,nstsv)) call genwfsv_sp(.false.,.true.,nstsv,[0],ngridg,igfft,ngk(:,ik),igkig(:,:,ik), & apwalm,evecfv,evecsv,wfmt,ngkmax,wfgk) deallocate(apwalm,evecfv) ! compute Kohn-Sham potential matrix elements if (spinpol) then call genvbmatk(vmt,vir,bmt,bir,ngk(:,ik),igkig(:,:,ik),wfmt,ngkmax,wfgk,kmat) else call genvmatk(vmt,vir,ngk(:,ik),igkig(:,:,ik),wfmt,ngkmax,wfgk,kmat) end if deallocate(wfgk) ! negate the potential matrix elements because we have to subtract them and add ! the second-variational eigenvalues along the diagonal do jst=1,nstsv kmat(1:nstsv,jst)=-kmat(1:nstsv,jst) kmat(jst,jst)=kmat(jst,jst)+evalsv(jst,ik) end do ! add the Coulomb core matrix elements if required if (tvclcr) call vclcore(wfmt,kmat) ! rotate kinetic matrix elements to first-variational basis if required if (tfv) then call zgemm('N','C',nstsv,nstsv,nstsv,zone,kmat,nstsv,evecsv,nstsv,zzero,a, & nstsv) call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,a,nstsv,zzero,kmat, & nstsv) end if deallocate(evecsv,wfmt) !$OMP CRITICAL(u220) ! write to RAM disk if required if (ramdisk) then call putrd('KMAT.OUT',ik,v1=vkl(1:3,ik),n1=nstsv,nzv=nstsv*nstsv,zva=kmat) end if ! write to disk if required if (wrtdsk) then ! determine the record length inquire(iolength=recl) vkl(1:3,1),nstsv,kmat open(220,file='KMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(220,rec=ik) vkl(1:3,ik),nstsv,kmat close(220) end if !$OMP END CRITICAL(u220) end subroutine elk-10.4.5/src/PaxHeaders/getkmat.f900000644000000000000000000000013214760372376014214 xustar0030 mtime=1740764414.722361252 30 atime=1740764413.494354877 30 ctime=1740764414.722361252 elk-10.4.5/src/getkmat.f900000644002504400250440000000246414760372376016744 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getkmat(ik,kmat) use modmain use modramdisk implicit none ! arguments integer, intent(in) :: ik complex(8), intent(out) :: kmat(nstsv,nstsv) ! local variables logical tgs integer nstsv_,recl real(8) vkl_(3),t1 !$OMP CRITICAL(u220) ! read from RAM disk if required if (ramdisk) then call getrd('KMAT.OUT',ik,tgs,v1=vkl_,n1=nstsv_,nzv=nstsv*nstsv,zva=kmat) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,kmat open(220,file='KMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(220,rec=ik) vkl_,nstsv_,kmat close(220) 10 continue !$OMP END CRITICAL(u220) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getkmat): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" KMAT.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getkmat): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" KMAT.OUT : ",I8)') nstsv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/putepsinv.f900000644000000000000000000000013214760372376014615 xustar0030 mtime=1740764414.723361257 30 atime=1740764413.496354887 30 ctime=1740764414.723361257 elk-10.4.5/src/putepsinv.f900000644002504400250440000000121114760372376017332 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putepsinv(iq,epsi) use modmain implicit none ! arguments integer, intent(in) :: iq complex(8), intent(in) :: epsi(ngrf,ngrf,nwrf) ! local variables integer recl ! determine the record length for EPSINV.OUT inquire(iolength=recl) vql(1:3,iq),ngrf,nwrf,epsi !$OMP CRITICAL(u245) open(245,file='EPSINV.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(245,rec=iq) vql(1:3,iq),ngrf,nwrf,epsi close(245) !$OMP END CRITICAL(u245) end subroutine elk-10.4.5/src/PaxHeaders/getcfgq.f900000644000000000000000000000013214760372376014200 xustar0030 mtime=1740764414.724361262 30 atime=1740764413.497354892 30 ctime=1740764414.724361262 elk-10.4.5/src/getcfgq.f900000644002504400250440000000661114760372376016726 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getcfgq(fname,vpl,ng,m,cf) use modmain implicit none ! arguments character(*), intent(in) :: fname real(8), intent(in) :: vpl(3) integer, intent(in) :: ng,m complex(8), intent(out) :: cf(ng,ng,m) ! local variables integer isym,iq,lspl,ilspl integer igq,jgq,igp,jgp,i integer recl,ng_,m_ real(8) vql_(3),si(3,3) real(8) vgql(3),v(3),t1 complex(8) z1 ! automatic arrays logical done(ng) integer map(ng) ! allocatable arrays real(8), allocatable :: vgpl(:,:) complex(8), allocatable :: cf_(:,:,:),x(:) ! find the equivalent reduced q-point and symmetry which rotates vql to vpl call findqpt(vpl,isym,iq) ! find the record length inquire(iolength=recl) vql_,ng_,m_,cf !$OMP CRITICAL(u245) open(245,file=trim(fname),form='UNFORMATTED',access='DIRECT',recl=recl) read(245,rec=iq) vql_,ng_,m_,cf close(245) !$OMP END CRITICAL(u245) t1=abs(vql(1,iq)-vql_(1))+abs(vql(2,iq)-vql_(2))+abs(vql(3,iq)-vql_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getcfgq): differing vectors for q-point ",I8)') iq write(*,'(" current : ",3G18.10)') vql(:,iq) write(*,'(" file : ",3G18.10)') vql_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if if (ng /= ng_) then write(*,*) write(*,'("Error(getcfgq): differing ng for q-point ",I8)') iq write(*,'(" current : ",I8)') ng write(*,'(" file : ",I8)') ng_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if if (m /= m_) then write(*,*) write(*,'("Error(getcfgq): differing m for q-point ",I8)') iq write(*,'(" current : ",I8)') m write(*,'(" file : ",I8)') m_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if ! if p = q then return t1=abs(vpl(1)-vql(1,iq))+abs(vpl(2)-vql(2,iq))+abs(vpl(3)-vql(3,iq)) if (t1 < epslat) return ! allocate local arrays allocate(vgpl(3,ng),cf_(ng,ng,m),x(ng)) ! perform translation operation and store in temporary array if (tv0symc(isym)) then ! translation vector is zero cf_(1:ng,1:ng,1:m)=cf(1:ng,1:ng,1:m) else ! non-zero translation vector gives a phase factor v(1:3)=vtcsymc(1:3,isym) do igq=1,ng t1=vgc(1,igq)*v(1)+vgc(2,igq)*v(2)+vgc(3,igq)*v(3) x(igq)=cmplx(cos(t1),-sin(t1),8) end do do jgq=1,ng z1=conjg(x(jgq)) do igq=1,ng cf_(igq,jgq,1:m)=z1*x(igq)*cf(igq,jgq,1:m) end do end do end if ! index to spatial rotation in lattice point group lspl=lsplsymc(isym) ! the inverse of the spatial symmetry ilspl=isymlat(lspl) si(1:3,1:3)=dble(symlat(1:3,1:3,ilspl)) ! find the map from {G+q} to {G+p} map(1:ng)=0 do igp=1,ng vgpl(1:3,igp)=dble(ivg(1:3,igp))+vpl(1:3) end do done(1:ng)=.false. i=1 do igq=1,ng vgql(1:3)=dble(ivg(1:3,igq))+vql(1:3,iq) call r3mtv(si,vgql,v) do igp=i,ng if (done(igp)) cycle t1=abs(v(1)-vgpl(1,igp))+abs(v(2)-vgpl(2,igp))+abs(v(3)-vgpl(3,igp)) if (t1 < epslat) then map(igp)=igq done(igp)=.true. exit end if end do do igp=i,ng if (.not.done(igp)) then i=igp exit end if end do end do ! rotate correlation function (passive transformation) do jgp=1,ng jgq=map(jgp) do igp=1,ng igq=map(igp) if ((igq == 0).or.(jgq == 0)) then cf(igp,jgp,1:m)=0.d0 else cf(igp,jgp,1:m)=cf_(igq,jgq,1:m) end if end do end do deallocate(vgpl,cf_,x) end subroutine elk-10.4.5/src/PaxHeaders/putevalsv.f900000644000000000000000000000013214760372376014611 xustar0030 mtime=1740764414.725361268 30 atime=1740764413.498354897 30 ctime=1740764414.725361268 elk-10.4.5/src/putevalsv.f900000644002504400250440000000123614760372376017335 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevalsv(fext,ik,evalsvp) use modmain implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ik real(8), intent(in) :: evalsvp(nstsv) ! local variables integer recl ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstsv,evalsvp !$OMP CRITICAL(u204) open(204,file='EVALSV'//trim(fext),form='UNFORMATTED',access='DIRECT',recl=recl) write(204,rec=ik) vkl(1:3,ik),nstsv,evalsvp close(204) !$OMP END CRITICAL(u204) end subroutine elk-10.4.5/src/PaxHeaders/getevalsv.f900000644000000000000000000000013214760372376014560 xustar0030 mtime=1740764414.727361278 30 atime=1740764413.500354908 30 ctime=1740764414.727361278 elk-10.4.5/src/getevalsv.f900000644002504400250440000000274514760372376017312 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getevalsv(fext,ikp,vpl,evalsvp) use modmain implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ikp real(8), intent(in) :: vpl(3) real(8), intent(out) :: evalsvp(nstsv) ! local variables integer isym,ik,ist integer recl,nstsv_ real(8) vkl_(3),t1 if (ikp > 0) then ik=ikp else ! find the k-point number call findkpt(vpl,isym,ik) end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,evalsvp !$OMP CRITICAL(u204) open(204,file='EVALSV'//trim(fext),form='UNFORMATTED',access='DIRECT',recl=recl) read(204,rec=ik) vkl_,nstsv_,evalsvp close(204) !$OMP END CRITICAL(u204) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevalsv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVALSV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getevalsv): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" EVALSV.OUT : ",I8)') nstsv_ write(*,*) stop end if ! apply scissor correction if required if (tscissor) then do ist=1,nstsv if (evalsvp(ist) > efermi) evalsvp(ist)=evalsvp(ist)+scissor end do end if end subroutine elk-10.4.5/src/PaxHeaders/getevecsv.f900000644000000000000000000000013214760372376014553 xustar0030 mtime=1740764414.728361283 30 atime=1740764413.501354913 30 ctime=1740764414.728361283 elk-10.4.5/src/getevecsv.f900000644002504400250440000000451414760372376017301 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getevecsv(fext,ikp,vpl,evecsv) use modmain use modramdisk implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ikp real(8), intent(in) :: vpl(3) complex(8), intent(out) :: evecsv(nstsv,nstsv) ! local variables logical tgs integer isym,lspn integer ik,ist,jst integer recl,nstsv_ real(8) vkl_(3),det,v(3),th,t1 complex(8) su2(2,2),z1,z2 character(256) fname if (ikp > 0) then ik=ikp else ! find the equivalent k-point number and symmetry which rotates vkl to vpl call findkpt(vpl,isym,ik) end if ! construct the filename fname=trim(scrpath)//'EVECSV'//trim(fext) !$OMP CRITICAL(u206) ! read from RAM disk if required if (ramdisk) then call getrd(fname,ik,tgs,v1=vkl_,n1=nstsv_,nzv=nstsv*nstsv,zva=evecsv) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,evecsv open(206,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) read(206,rec=ik) vkl_,nstsv_,evecsv close(206) 10 continue !$OMP END CRITICAL(u206) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevecsv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVECSV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getevecsv): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" EVECSV.OUT : ",I8)') nstsv_ write(*,*) stop end if ! if eigenvectors are spin-unpolarised return if (.not.spinpol) return ! if p = k then return if (ikp > 0) return ! index to global spin rotation in lattice point group lspn=lspnsymc(isym) ! if symmetry element is the identity return if (lspn == 1) return ! find the SU(2) representation of the spin rotation matrix call rotaxang(epslat,symlatc(:,:,lspn),det,v,th) call axangsu2(v,th,su2) ! apply SU(2) matrix to second-variational states (active transformation) do jst=1,nstsv do ist=1,nstfv z1=evecsv(ist,jst) z2=evecsv(ist+nstfv,jst) evecsv(ist,jst)=su2(1,1)*z1+su2(1,2)*z2 evecsv(ist+nstfv,jst)=su2(2,1)*z1+su2(2,2)*z2 end do end do end subroutine elk-10.4.5/src/PaxHeaders/putevecsv.f900000644000000000000000000000013214760372376014604 xustar0030 mtime=1740764414.729361288 30 atime=1740764413.503354923 30 ctime=1740764414.729361288 elk-10.4.5/src/putevecsv.f900000644002504400250440000000167214760372376017334 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevecsv(fext,ik,evecsv) use modmain use modramdisk implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ik complex(8), intent(in) :: evecsv(nstsv,nstsv) ! local variables integer recl character(256) fname ! construct the filename fname=trim(scrpath)//'EVECSV'//trim(fext) !$OMP CRITICAL(u206) ! write to RAM disk if required if (ramdisk) then call putrd(fname,ik,v1=vkl(1:3,ik),n1=nstsv,nzv=nstsv*nstsv,zva=evecsv) end if ! write to disk if required if (wrtdsk) then ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstsv,evecsv open(206,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) write(206,rec=ik) vkl(1:3,ik),nstsv,evecsv close(206) end if !$OMP END CRITICAL(u206) end subroutine elk-10.4.5/src/PaxHeaders/genshtmat.f900000644000000000000000000000013214760372376014552 xustar0030 mtime=1740764414.730361294 30 atime=1740764413.504354929 30 ctime=1740764414.730361294 elk-10.4.5/src/genshtmat.f900000644002504400250440000001037314760372376017300 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genshtmat ! !INTERFACE: subroutine genshtmat ! !USES: use modmain ! !DESCRIPTION: ! Generates the forward and backward spherical harmonic transformation (SHT) ! matrices using the spherical covering set produced by the routine ! {\tt sphcover}. These matrices are used to transform a function between its ! $(l,m)$-expansion coefficients and its values at the $(\theta,\phi)$ points ! on the sphere. Both real and complex SHT matrices are calculated and stored ! in global arrays. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! local variables integer itp real(8) v(3) ! automatic arrays real(8) tp(2,lmmaxo),vtp(3,lmmaxo),rlm(lmmaxo) complex(8) ylm(lmmaxo) !--------------------------------! ! SHT matrices for lmaxi ! !--------------------------------! ! allocate real SHT matrices if (allocated(rbshti)) deallocate(rbshti) allocate(rbshti(lmmaxi,lmmaxi)) if (allocated(rfshti)) deallocate(rfshti) allocate(rfshti(lmmaxi,lmmaxi)) ! allocate complex SHT matrices if (allocated(zbshti)) deallocate(zbshti) allocate(zbshti(lmmaxi,lmmaxi)) if (allocated(zfshti)) deallocate(zfshti) allocate(zfshti(lmmaxi,lmmaxi)) ! allocate single-precision complex copies if (allocated(cbshti)) deallocate(cbshti) allocate(cbshti(lmmaxi,lmmaxi)) if (allocated(cfshti)) deallocate(cfshti) allocate(cfshti(lmmaxi,lmmaxi)) ! generate spherical covering set for lmaxi call sphcover(lmmaxi,tp) ! convert (theta, phi) angles to vectors do itp=1,lmmaxi call sctovec(tp(:,itp),vtp(:,itp)) end do ! rotate the spherical covering set if required if (trotsht) then do itp=1,lmmaxi v(1:3)=vtp(1:3,itp) call r3mv(rotsht,v,vtp(:,itp)) end do end if ! generate real and complex spherical harmonics and set the backward SHT arrays do itp=1,lmmaxi call genrlmv(lmaxi,vtp(:,itp),rlm) rbshti(itp,1:lmmaxi)=rlm(1:lmmaxi) call genylmv(.false.,lmaxi,vtp(:,itp),ylm) zbshti(itp,1:lmmaxi)=ylm(1:lmmaxi) end do ! find the forward SHT arrays ! real rfshti(1:lmmaxi,1:lmmaxi)=rbshti(1:lmmaxi,1:lmmaxi) call rminv(lmmaxi,rfshti) ! complex zfshti(1:lmmaxi,1:lmmaxi)=zbshti(1:lmmaxi,1:lmmaxi) call zminv(lmmaxi,zfshti) ! make single-precision complex copies cbshti(1:lmmaxi,1:lmmaxi)=zbshti(1:lmmaxi,1:lmmaxi) cfshti(1:lmmaxi,1:lmmaxi)=zfshti(1:lmmaxi,1:lmmaxi) !--------------------------------! ! SHT matrices for lmaxo ! !--------------------------------! ! allocate real SHT matrices if (allocated(rbshto)) deallocate(rbshto) allocate(rbshto(lmmaxo,lmmaxo)) if (allocated(rfshto)) deallocate(rfshto) allocate(rfshto(lmmaxo,lmmaxo)) ! allocate complex SHT matrices if (allocated(zbshto)) deallocate(zbshto) allocate(zbshto(lmmaxo,lmmaxo)) if (allocated(zfshto)) deallocate(zfshto) allocate(zfshto(lmmaxo,lmmaxo)) ! allocate single-precision complex copies if (allocated(cbshto)) deallocate(cbshto) allocate(cbshto(lmmaxo,lmmaxo)) if (allocated(cfshto)) deallocate(cfshto) allocate(cfshto(lmmaxo,lmmaxo)) ! generate spherical covering set call sphcover(lmmaxo,tp) ! convert (theta, phi) angles to vectors do itp=1,lmmaxo call sctovec(tp(:,itp),vtp(:,itp)) end do ! rotate the spherical covering set if required if (trotsht) then do itp=1,lmmaxo v(1:3)=vtp(1:3,itp) call r3mv(rotsht,v,vtp(:,itp)) end do end if ! generate real and complex spherical harmonics and set the backward SHT arrays do itp=1,lmmaxo call genrlmv(lmaxo,vtp(:,itp),rlm) rbshto(itp,1:lmmaxo)=rlm(1:lmmaxo) call genylmv(.false.,lmaxo,vtp(:,itp),ylm) zbshto(itp,1:lmmaxo)=ylm(1:lmmaxo) end do ! find the forward SHT arrays ! real rfshto(1:lmmaxo,1:lmmaxo)=rbshto(1:lmmaxo,1:lmmaxo) call rminv(lmmaxo,rfshto) ! complex zfshto(1:lmmaxo,1:lmmaxo)=zbshto(1:lmmaxo,1:lmmaxo) call zminv(lmmaxo,zfshto) ! make single-precision complex copies cbshto(1:lmmaxo,1:lmmaxo)=zbshto(1:lmmaxo,1:lmmaxo) cfshto(1:lmmaxo,1:lmmaxo)=zfshto(1:lmmaxo,1:lmmaxo) return contains pure subroutine sctovec(tp,v) implicit none ! arguments real(8), intent(in) :: tp(2) real(8), intent(out) :: v(3) ! local variables real(8) t1 t1=sin(tp(1)) v(1)=t1*cos(tp(2)) v(2)=t1*sin(tp(2)) v(3)=cos(tp(1)) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/allatoms.f900000644000000000000000000000013214760372376014374 xustar0030 mtime=1740764414.732361304 30 atime=1740764413.506354939 30 ctime=1740764414.732361304 elk-10.4.5/src/allatoms.f900000644002504400250440000000360414760372376017121 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: allatoms ! !INTERFACE: subroutine allatoms ! !USES: use modmain use modxcifc use modomp ! !DESCRIPTION: ! Solves the Kohn-Sham-Dirac equations for each atom type in the solid and ! finds the self-consistent radial wavefunctions, eigenvalues, charge ! densities and potentials. The atomic densities can then be used to ! initialise the crystal densities, and the atomic self-consistent potentials ! can be appended to the muffin-tin potentials to solve for the core states. ! Note that, irrespective of the value of {\tt xctype}, exchange-correlation ! functional type 3 is used. See also {\tt atoms}, {\tt rhoinit}, ! {\tt gencore} and {\tt modxcifc}. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) ! Modified for GGA, June 2007 (JKD) !EOP !BOC implicit none logical hybrid_ integer xcspin_,xcgrad_ integer is,nthd real(8) hybridc_ character(264) xcdescr_ ! allocatable arrays real(8), allocatable :: rwf(:,:,:) ! allocate global species charge density and potential arrays if (allocated(rhosp)) deallocate(rhosp) allocate(rhosp(nrspmax,nspecies)) if (allocated(vrsp)) deallocate(vrsp) allocate(vrsp(nrspmax,nspecies)) ! get the exchange-correlation functional data call getxcdata(xctsp,xcdescr_,xcspin_,xcgrad_,hybrid_,hybridc_) call holdthd(nspecies,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(rwf) & !$OMP NUM_THREADS(nthd) allocate(rwf(nrspmax,2,nstspmax)) !$OMP DO SCHEDULE(DYNAMIC) do is=1,nspecies call atom(solsc,ptnucl,spzn(is),nstsp(is),nsp(:,is),lsp(:,is),ksp(:,is), & occsp(:,is),xctsp,xcgrad_,nrsp(is),rsp(:,is),evalsp(:,is),rhosp(:,is), & vrsp(:,is),rwf) end do !$OMP END DO deallocate(rwf) !$OMP END PARALLEL call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/putevecfv.f900000644000000000000000000000013214760372376014567 xustar0030 mtime=1740764414.733361309 30 atime=1740764413.507354944 30 ctime=1740764414.733361309 elk-10.4.5/src/putevecfv.f900000644002504400250440000000200514760372376017306 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevecfv(fext,ik,evecfv) use modmain use modramdisk implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ik complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv) ! local variables integer recl character(256) fname ! construct the filename fname=trim(scrpath)//'EVECFV'//trim(fext) !$OMP CRITICAL(u202) ! write to RAM disk if required if (ramdisk) then call putrd(fname,ik,v1=vkl(1:3,ik),n1=nmatmax,n2=nstfv,n3=nspnfv, & nzv=nmatmax*nstfv*nspnfv,zva=evecfv) end if ! write to disk if required if (wrtdsk) then ! find the record length inquire(iolength=recl) vkl(1:3,ik),nmatmax,nstfv,nspnfv,evecfv open(202,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) write(202,rec=ik) vkl(1:3,ik),nmatmax,nstfv,nspnfv,evecfv close(202) end if !$OMP END CRITICAL(u202) end subroutine elk-10.4.5/src/PaxHeaders/getevecfv.f900000644000000000000000000000013214760372376014536 xustar0030 mtime=1740764414.734361314 30 atime=1740764413.509354955 30 ctime=1740764414.734361314 elk-10.4.5/src/getevecfv.f900000644002504400250440000001423414760372376017264 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: getevecfv ! !INTERFACE: subroutine getevecfv(fext,ikp,vpl,vgpl,evecfv) ! !USES: use modmain use modramdisk ! !INPUT/OUTPUT PARAMETERS: ! fext : filename extension (in,character(*)) ! ikp : p-point vector index (in,integer) ! vpl : p-point vector in lattice coordinates (in,real(3)) ! vgpl : G+p-vectors in lattice coordinates (out,real(3,ngkmax,nspnfv)) ! evecfv : first-variational eigenvectors (out,complex(nmatmax,nstfv,nspnfv)) ! !DESCRIPTION: ! Reads in a first-variational eigenvector from file. If the input $k$-point, ! ${\bf p}$, is not in the reduced set, then the eigenvector of the equivalent ! point is read in and the required rotation/translation operations applied. ! ! !REVISION HISTORY: ! Created Feburary 2007 (JKD) ! Fixed transformation error, October 2007 (JKD, Anton Kozhevnikov) ! Fixed l.o. rotation, June 2010 (A. Kozhevnikov) !EOP !BOC implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ikp real(8), intent(in) :: vpl(3),vgpl(3,ngkmax,nspnfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv,nspnfv) ! local variables logical tgs integer isym,lspl,ilspl integer jspn,ilo,l,lm,i,j integer ik,ist,igp,igk,ig integer is,ia,ja,ias,jas integer recl,nmatmax_,nstfv_,nspnfv_ real(8) vkl_(3),v(3) real(8) si(3,3),t1 complex(8) z1 character(256) fname ! automatic arrays logical done(ngkmax) ! allocatable arrays complex(8), allocatable :: evecfv_(:,:) if (ikp > 0) then ik=ikp else ! find the equivalent k-point number and crystal symmetry element call findkpt(vpl,isym,ik) end if ! construct the filename fname=trim(scrpath)//'EVECFV'//trim(fext) !$OMP CRITICAL(u202) ! read from RAM disk if required if (ramdisk) then call getrd(fname,ik,tgs,v1=vkl_,n1=nmatmax_,n2=nstfv_,n3=nspnfv_, & nzv=nmatmax*nstfv*nspnfv,zva=evecfv) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nmatmax_,nstfv_,nspnfv_,evecfv open(202,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) read(202,rec=ik) vkl_,nmatmax_,nstfv_,nspnfv_,evecfv close(202) 10 continue !$OMP END CRITICAL(u202) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevecfv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVECFV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nmatmax /= nmatmax_) then write(*,*) write(*,'("Error(getevecfv): differing nmatmax for k-point ",I8)') ik write(*,'(" current : ",I8)') nmatmax write(*,'(" EVECFV.OUT : ",I8)') nmatmax_ write(*,*) stop end if if (nstfv /= nstfv_) then write(*,*) write(*,'("Error(getevecfv): differing nstfv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstfv write(*,'(" EVECFV.OUT : ",I8)') nstfv_ write(*,*) stop end if if (nspnfv /= nspnfv_) then write(*,*) write(*,'("Error(getevecfv): differing nspnfv for k-point ",I8)') ik write(*,'(" current : ",I8)') nspnfv write(*,'(" EVECFV.OUT : ",I8)') nspnfv_ write(*,*) stop end if ! if p = k then return if (ikp > 0) return t1=abs(vpl(1)-vkl(1,ik))+abs(vpl(2)-vkl(2,ik))+abs(vpl(3)-vkl(3,ik)) if (t1 < epslat) return ! allocate temporary eigenvector array allocate(evecfv_(nmatmax,nstfv)) ! index to spatial rotation in lattice point group lspl=lsplsymc(isym) ! the inverse of the spatial symmetry rotates k into p ilspl=isymlat(lspl) si(1:3,1:3)=dble(symlat(1:3,1:3,ilspl)) !-----------------------------------------------! ! translate and rotate APW coefficients ! !-----------------------------------------------! ! loop over the first-variational spins do jspn=1,nspnfv if (tv0symc(isym)) then ! translation vector is zero do ist=1,nstfv do igk=1,ngk(jspn,ik) evecfv_(igk,ist)=evecfv(igk,ist,jspn) end do end do else ! non-zero translation vector gives a phase factor v(:)=vtcsymc(:,isym) do igk=1,ngk(jspn,ik) ig=igkig(igk,jspn,ik) t1=vgc(1,ig)*v(1)+vgc(2,ig)*v(2)+vgc(3,ig)*v(3) z1=cmplx(cos(t1),-sin(t1),8) evecfv_(igk,1:nstfv)=z1*evecfv(igk,1:nstfv,jspn) end do end if ! apply spatial rotation operation (passive transformation) done(1:ngk(jspn,ik))=.false. i=1 do igk=1,ngk(jspn,ik) call r3mtv(si,vgkl(:,igk,jspn,ik),v) do igp=i,ngk(jspn,ik) if (done(igp)) cycle t1=abs(v(1)-vgpl(1,igp,jspn)) & +abs(v(2)-vgpl(2,igp,jspn)) & +abs(v(3)-vgpl(3,igp,jspn)) if (t1 < epslat) then evecfv(igp,1:nstfv,jspn)=evecfv_(igk,1:nstfv) done(igp)=.true. exit end if end do do igp=i,ngk(jspn,ik) if (.not.done(igp)) then i=igp exit end if end do end do end do !---------------------------------------------------------! ! translate and rotate local-orbital coefficients ! !---------------------------------------------------------! if (nlotot > 0) then ! rotate k-point by inverse symmetry matrix call r3mtv(si,vkl(:,ik),v) ! loop over the first-variational spins do jspn=1,nspnfv ! make a copy of the local-orbital coefficients do i=ngk(jspn,ik)+1,nmat(jspn,ik) evecfv_(i,1:nstfv)=evecfv(i,1:nstfv,jspn) end do do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! equivalent atom for this symmetry ja=ieqatom(ia,is,isym) jas=idxas(ja,is) ! phase factor from translation t1=-twopi*dot_product(vkl(1:3,ik),atposl(1:3,ja,is)) z1=cmplx(cos(t1),sin(t1),8) t1=twopi*dot_product(v(1:3),atposl(1:3,ia,is)) z1=z1*cmplx(cos(t1),sin(t1),8) ! rotate local-orbitals (active transformation) do ilo=1,nlorb(is) l=lorbl(ilo,is) lm=l**2+1 i=ngk(jspn,ik)+idxlo(lm,ilo,ias) j=ngk(jspn,ik)+idxlo(lm,ilo,jas) call rotzflm(symlatc(:,:,lspl),l,l,lolmmax,nstfv,nmatmax, & evecfv_(j,1),evecfv(i,1,jspn)) evecfv(i:i+2*l,1:nstfv,jspn)=z1*evecfv(i:i+2*l,1:nstfv,jspn) end do end do end do end do end if deallocate(evecfv_) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writesym.f900000644000000000000000000000013114760372376014442 xustar0030 mtime=1740764414.735361319 29 atime=1740764413.51035496 30 ctime=1740764414.735361319 elk-10.4.5/src/writesym.f900000644002504400250440000000570214760372376017171 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writesym ! !INTERFACE: subroutine writesym ! !USES: use modmain ! !DESCRIPTION: ! Outputs the Bravais, crystal and site symmetry matrices to files ! {\tt SYMLAT.OUT}, {\tt SYMCRYS.OUT} and {\tt SYMSITE.OUT}, respectively. ! Also writes out equivalent atoms and related crystal symmetries to ! {\tt EQATOMS.OUT}. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ja,ias,i integer isym,lspl,lspn ! output the Bravais lattice symmetries open(50,file='SYMLAT'//trim(filext),form='FORMATTED',action='WRITE') write(50,'(I4," : nsymlat")') nsymlat do isym=1,nsymlat write(50,*) write(50,'(I4)') isym do i=1,3 write(50,'(3I4)') symlat(i,:,isym) end do end do close(50) ! output the crystal symmetries open(50,file='SYMCRYS'//trim(filext),form='FORMATTED',action='WRITE') write(50,*) write(50,'("(translation vectors and rotation matrices are in lattice & &coordinates)")') write(50,*) write(50,'(I4," : nsymcrys")') nsymcrys do isym=1,nsymcrys write(50,*) write(50,'("Crystal symmetry : ",I4)') isym write(50,'(" spatial translation :")') write(50,'(3G18.10)') vtlsymc(:,isym) write(50,'(" spatial rotation :")') lspl=lsplsymc(isym) do i=1,3 write(50,'(3I4)') symlat(i,:,lspl) end do write(50,'(" global spin rotation :")') lspn=lspnsymc(isym) do i=1,3 write(50,'(3I4)') symlat(i,:,lspn) end do end do close(50) ! output the site symmetries open(50,file='SYMSITE'//trim(filext),form='FORMATTED',action='WRITE') write(50,*) write(50,'("(rotation matrices are in lattice coordinates)")') do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia write(50,'(I4," : nsymsite")') nsymsite(ias) do isym=1,nsymsite(ias) write(50,*) write(50,'(" Site symmetry : ",I4)') isym write(50,'(" spatial rotation :")') lspl=lsplsyms(isym,ias) do i=1,3 write(50,'(3I4)') symlat(i,:,lspl) end do write(50,'(" global spin rotation :")') lspn=lspnsyms(isym,ias) do i=1,3 write(50,'(3I4)') symlat(i,:,lspn) end do end do end do end do close(50) ! output the equivalent atoms and related symmetries open(50,file='EQATOMS'//trim(filext),form='FORMATTED',action='WRITE') do is=1,nspecies write(50,*) write(50,'("Species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) write(50,'(" atom ",I4," is equivalent to atom(s)")') ia i=0 do ja=1,natoms(is) if (eqatoms(ia,ja,is)) then if ((i > 0).and.(mod(i,20) == 0)) write(50,*) write(50,'(I4)',advance='NO') ja i=i+1 end if end do write(50,*) end do end do close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/putoccsv.f900000644000000000000000000000013214760372376014426 xustar0030 mtime=1740764414.736361325 30 atime=1740764413.511354965 30 ctime=1740764414.736361325 elk-10.4.5/src/putoccsv.f900000644002504400250440000000123014760372376017144 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putoccsv(fext,ik,occsvp) use modmain implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ik real(8), intent(in) :: occsvp(nstsv) ! local variables integer recl ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstsv,occsvp !$OMP CRITICAL(u208) open(208,file='OCCSV'//trim(fext),form='UNFORMATTED',access='DIRECT',recl=recl) write(208,rec=ik) vkl(1:3,ik),nstsv,occsvp close(208) !$OMP END CRITICAL(u208) end subroutine elk-10.4.5/src/PaxHeaders/getoccsv.f900000644000000000000000000000013014760372376014373 xustar0029 mtime=1740764414.73736133 30 atime=1740764413.513354975 29 ctime=1740764414.73736133 elk-10.4.5/src/getoccsv.f900000644002504400250440000000247114760372376017123 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getoccsv(fext,ikp,vpl,occsvp) use modmain implicit none ! arguments character(*), intent(in) :: fext integer, intent(in) :: ikp real(8), intent(in) :: vpl(3) real(8), intent(out) :: occsvp(nstsv) ! local variables integer isym,ik integer recl,nstsv_ real(8) vkl_(3),t1 if (ikp > 0) then ik=ikp else ! find the k-point number call findkpt(vpl,isym,ik) end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,occsvp !$OMP CRITICAL(u208) open(208,file='OCCSV'//trim(fext),form='UNFORMATTED',access='DIRECT',recl=recl) read(208,rec=ik) vkl_,nstsv_,occsvp close(208) !$OMP END CRITICAL(u208) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getoccsv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" OCCSV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getoccsv): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" OCCSV.OUT : ",I8)') nstsv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/torque.f900000644000000000000000000000012714760372376014103 xustar0029 mtime=1740764414.73936134 29 atime=1740764413.51435498 29 ctime=1740764414.73936134 elk-10.4.5/src/torque.f900000644002504400250440000000171714760372376016627 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine torque use modmain implicit none ! local variables integer idm real(8) torq(3) ! allocatable arrays real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) ! external functions real(8), external :: rfint ! initialise universal variables call init0 if (.not.ncmag) then torq(:)=0.d0 goto 10 end if ! read magnetisation and exchange-correlation magnetic field from file call readstate ! compute m(r) x B_xc(r) allocate(rvfmt(npmtmax,natmtot,3),rvfir(ngtot,3)) call rvfcross(magmt,magir,bxcmt,bxcir,rvfmt,rvfir) ! integrate to find the total torque do idm=1,ndmag torq(idm)=rfint(rvfmt(:,:,idm),rvfir(:,idm)) end do 10 continue write(*,*) write(*,'("Info(torque):")') write(*,'(" Total torque exerted by B_xc on the magnetisation :")') write(*,'(3G18.10)') torq end subroutine elk-10.4.5/src/PaxHeaders/findqpt.f900000644000000000000000000000013214760372376014225 xustar0030 mtime=1740764414.740361345 30 atime=1740764413.516354991 30 ctime=1740764414.740361345 elk-10.4.5/src/findqpt.f900000644002504400250440000000213714760372376016752 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine findqpt(vpl,isym,iq) use modmain implicit none ! arguments real(8), intent(in) :: vpl(3) integer, intent(out) :: isym,iq ! local variables integer i1,i2,i3,lspl real(8) v1(3),v2(3),t1 i1=modulo(nint(vpl(1)*ngridq(1)),ngridq(1)) i2=modulo(nint(vpl(2)*ngridq(2)),ngridq(2)) i3=modulo(nint(vpl(3)*ngridq(3)),ngridq(3)) iq=ivqiq(i1,i2,i3) v1(1:3)=vql(1:3,iq) call r3frac(epslat,v1) ! find the symmetry which rotates vql to vpl do isym=1,nsymcrys lspl=lsplsymc(isym) ! multiply vpl by the transpose of the symmetry matrix (i.e. the inverse) v2(1:3)=symlat(1,1:3,lspl)*vpl(1) & +symlat(2,1:3,lspl)*vpl(2) & +symlat(3,1:3,lspl)*vpl(3) call r3frac(epslat,v2) t1=abs(v1(1)-v2(1))+abs(v1(2)-v2(2))+abs(v1(3)-v2(3)) if (t1 < epslat) return end do write(*,*) write(*,'("Error(findqpt): equivalent q-point not in set")') write(*,'(" Requested q-point : ",3G18.10)') vpl write(*,*) stop end subroutine elk-10.4.5/src/PaxHeaders/findkpt.f900000644000000000000000000000013214760372376014217 xustar0030 mtime=1740764414.741361351 30 atime=1740764413.517354996 30 ctime=1740764414.741361351 elk-10.4.5/src/findkpt.f900000644002504400250440000000216714760372376016747 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine findkpt(vpl,isym,ik) use modmain implicit none ! arguments real(8), intent(in) :: vpl(3) integer, intent(out) :: isym,ik ! local variables integer i1,i2,i3,lspl real(8) v1(3),v2(3),t1 v1(1:3)=vpl(1:3)-vkloff(1:3)/dble(ngridk(1:3)) i1=modulo(nint(v1(1)*ngridk(1)),ngridk(1)) i2=modulo(nint(v1(2)*ngridk(2)),ngridk(2)) i3=modulo(nint(v1(3)*ngridk(3)),ngridk(3)) ik=ivkik(i1,i2,i3) v1(1:3)=vkl(1:3,ik) ! find the symmetry which rotates vkl to vpl do isym=1,nsymcrys lspl=lsplsymc(isym) ! multiply vpl by the transpose of the symmetry matrix (i.e. the inverse) v2(1:3)=symlat(1,1:3,lspl)*vpl(1) & +symlat(2,1:3,lspl)*vpl(2) & +symlat(3,1:3,lspl)*vpl(3) call r3frac(epslat,v2) t1=abs(v1(1)-v2(1))+abs(v1(2)-v2(2))+abs(v1(3)-v2(3)) if (t1 < epslat) return end do write(*,*) write(*,'("Error(findkpt): equivalent k-point not in set")') write(*,'(" Requested k-point : ",3G18.10)') vpl write(*,*) stop end subroutine elk-10.4.5/src/PaxHeaders/genevfsv.f900000644000000000000000000000013214760372376014403 xustar0030 mtime=1740764414.742361356 30 atime=1740764413.519355007 30 ctime=1740764414.742361356 elk-10.4.5/src/genevfsv.f900000644002504400250440000000247614760372376017136 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genevfsv use modmain use modmpi use modomp implicit none ! local variables integer ik,lp,nthd ! automatic arrays real(8) evalfv(nstfv,nspnfv) ! allocatable arrays complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) ! begin parallel loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evalfv,evecfv,evecsv) & !$OMP NUM_THREADS(nthd) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! solve the first- and second-variational eigenvalue equations call eveqn(ik,evalfv,evecfv,evecsv) ! write the eigenvalues/vectors to file call putevalfv(filext,ik,evalfv) call putevalsv(filext,ik,evalsv(:,ik)) call putevecfv(filext,ik,evecfv) call putevecsv(filext,ik,evecsv) end do !$OMP END DO deallocate(evecfv,evecsv) !$OMP END PARALLEL call freethd(nthd) ! broadcast eigenvalue array to every MPI process if (np_mpi > 1) then do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(evalsv(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) end do end if end subroutine elk-10.4.5/src/PaxHeaders/sdelta.f900000644000000000000000000000013214760372376014034 xustar0030 mtime=1740764414.743361361 30 atime=1740764413.520355012 30 ctime=1740764414.743361361 elk-10.4.5/src/sdelta.f900000644002504400250440000000501414760372376016556 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sdelta ! !INTERFACE: real(8) function sdelta(stype,x) ! !INPUT/OUTPUT PARAMETERS: ! stype : smearing type (in,integer) ! x : real argument (in,real) ! !DESCRIPTION: ! Returns a normalised smooth approximation to the Dirac delta function. These ! functions are defined such that ! $$ \int\tilde{\delta}(x)dx=1. $$ ! The effective width, $w$, of the delta function may be varied by using the ! normalising transformation ! $$ \tilde{\delta}_w(x)\equiv\frac{\tilde{\delta}(x/w)}{w}. $$ ! Currently implimented are: ! \begin{list}{}{\itemsep -2pt} ! \item[0.] Gaussian ! \item[1.] Methfessel-Paxton order 1 ! \item[2.] Methfessel-Paxton order 2 ! \item[3.] Fermi-Dirac ! \item[4.] Square-wave impulse ! \item[5.] Lorentzian ! \end{list} ! See routines {\tt stheta}, {\tt sdelta\_mp}, {\tt sdelta\_fd} and ! {\tt sdelta\_sq}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: stype real(8), intent(in) :: x ! external functions real(8), external :: sdelta_mp,sdelta_fd,sdelta_sq,sdelta_lr select case(stype) case(0) sdelta=sdelta_mp(0,x) case(1) sdelta=sdelta_mp(1,x) case(2) sdelta=sdelta_mp(2,x) case(3) sdelta=sdelta_fd(x) case(4) sdelta=sdelta_sq(x) case(5) sdelta=sdelta_lr(x) case default write(*,*) write(*,'("Error(sdelta): stype not defined : ",I8)') stype write(*,*) stop end select end function !EOC !BOP ! !ROUTINE: getsdata ! !INTERFACE: subroutine getsdata(stype,sdescr) ! !INPUT/OUTPUT PARAMETERS: ! stype : smearing type (in,integer) ! sdescr : smearing scheme description (out,character(*)) ! !DESCRIPTION: ! Returns a description of the smearing scheme as string {\tt sdescr} up to ! 256 characters long. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: stype character(*), intent(out) :: sdescr select case(stype) case(0) sdescr='Gaussian' case(1) sdescr='Methfessel-Paxton order 1, Phys. Rev. B 40, 3616 (1989)' case(2) sdescr='Methfessel-Paxton order 2, Phys. Rev. B 40, 3616 (1989)' case(3) sdescr='Fermi-Dirac' case(4) sdescr='Square-wave impulse' case(5) sdescr='Lorentzian' case default write(*,*) write(*,'("Error(getsdata): stype not defined : ",I8)') stype write(*,*) stop end select end subroutine !EOC elk-10.4.5/src/PaxHeaders/stheta.f900000644000000000000000000000013214760372376014050 xustar0030 mtime=1740764414.744361366 30 atime=1740764413.522355022 30 ctime=1740764414.744361366 elk-10.4.5/src/stheta.f900000644002504400250440000000224114760372376016571 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: stheta ! !INTERFACE: real(8) function stheta(stype,x) ! !INPUT/OUTPUT PARAMETERS: ! stype : smearing type (in,integer) ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the Heaviside step function corresponding to the smooth ! approximation to the Dirac delta function: ! $$ \tilde\Theta(x)=\int_{-\infty}^x dt\,\tilde\delta(t). $$ ! See function {\tt sdelta} for details. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: stype real(8), intent(in) :: x ! external functions real(8), external :: stheta_mp,stheta_fd,stheta_sq,stheta_lr select case(stype) case(0) stheta=stheta_mp(0,x) case(1) stheta=stheta_mp(1,x) case(2) stheta=stheta_mp(2,x) case(3) stheta=stheta_fd(x) case(4) stheta=stheta_sq(x) case(5) stheta=stheta_lr(x) case default write(*,*) write(*,'("Error(stheta): stype not defined : ",I8)') stype write(*,*) stop end select end function !EOC elk-10.4.5/src/PaxHeaders/sortidx.f900000644000000000000000000000013214760372376014254 xustar0030 mtime=1740764414.746361377 30 atime=1740764413.523355027 30 ctime=1740764414.746361377 elk-10.4.5/src/sortidx.f900000644002504400250440000000273014760372376017000 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sortidx ! !INTERFACE: pure subroutine sortidx(n,x,idx) ! !INPUT/OUTPUT PARAMETERS: ! n : number of elements in array (in,integer) ! x : real array (in,real(n)) ! idx : permutation index (out,integer(n)) ! !DESCRIPTION: ! Finds the permutation index {\tt idx} which sorts the real array {\tt x} ! into ascending order. No sorting of the array {\tt x} itself is performed. ! Uses the heapsort algorithm. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) ! Included tolerance eps, April 2006 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x(n) integer, intent(out) :: idx(n) ! local variables integer i,j,k,l,m ! tolerance for deciding if one number is smaller than another real(8), parameter :: eps=1.d-10 if (n < 1) return do i=1,n idx(i)=i end do if (n == 1) return l=n/2+1 k=n do if (l > 1) then l=l-1 m=idx(l) else m=idx(k) idx(k)=idx(1) k=k-1 if (k == 1) then idx(1)=m return end if end if i=l j=l+l do while (j <= k) if (j < k) then if (x(idx(j)) < x(idx(j+1))+eps) j=j+1 end if if (x(m) < x(idx(j))+eps) then idx(i)=idx(j) i=j j=j+j else j=k+1 end if end do idx(i)=m end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/symmat.f900000644000000000000000000000013214760372376014072 xustar0030 mtime=1740764414.747361382 30 atime=1740764413.525355038 30 ctime=1740764414.747361382 elk-10.4.5/src/symmat.f900000644002504400250440000000121614760372376016614 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine symmat(al) use modmain implicit none ! arguments real(8), intent(inout) :: al(3,3) ! local variables integer isym,lspl real(8) as(3,3),s(3,3) real(8) b(3,3),c(3,3),t1 ! make symmetric average as(1:3,1:3)=0.d0 do isym=1,nsymcrys lspl=lsplsymc(isym) s(1:3,1:3)=dble(symlat(1:3,1:3,lspl)) call r3mtm(s,al,b) call r3mm(b,s,c) as(1:3,1:3)=as(1:3,1:3)+c(1:3,1:3) end do ! normalise t1=1.d0/dble(nsymcrys) al(1:3,1:3)=t1*as(1:3,1:3) end subroutine elk-10.4.5/src/PaxHeaders/radnucl.f900000644000000000000000000000013214760372376014210 xustar0030 mtime=1740764414.748361387 30 atime=1740764413.526355043 30 ctime=1740764414.748361387 elk-10.4.5/src/radnucl.f900000644002504400250440000000312714760372376016735 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: radnucl ! !INTERFACE: elemental real(8) function radnucl(z) ! !INPUT/OUTPUT PARAMETERS: ! z : atomic number (in,real) ! !DESCRIPTION: ! Computes an approximate nuclear charge radius from the atomic number $Z$. ! The nuclear mass number, $A$, is estimated using ! $$ A=4.467\times 10^{-3}Z^2+2.163 Z-1.168, $$ ! [D. Andrae in {\it Relativistic Electronic Structure Theory - Fundamentals} ! {\bf 11}, 203 (2002)], and the nuclear charge radius can be determined from ! $$ r=\left(r_0+\frac{r_1}{A^{2/3}}+\frac{r_2}{A^{4/3}}\right)A^{1/3}, $$ ! where $r_0=0.9071$, $r_1=1.105$ and $r_2=-0.548$ [I. Angeli, {\it Atomic ! Data and Nuclear Data Tables} {\bf 87}, 185 (2004)]. ! ! !REVISION HISTORY: ! Created October 2011 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: z ! local variables ! coefficients for computing mass number real(8), parameter :: c2=4.467d-3, c1=2.163d0, c0=-1.168d0 ! coefficients for computing charge radius (fm) real(8), parameter :: r0=0.9071d0, r1=1.105d0, r2=-0.548d0 ! Bohr radius in SI units (CODATA 2018) real(8), parameter :: br_si=0.529177210903d-10 real(8) za,a,a13,a23,a43 za=abs(z) ! approximate nuclear mass number if (za <= 1.d0) then a=1.d0 else a=abs(c2*za**2+c1*za+c0) end if ! approximate nuclear charge radius a13=a**(1.d0/3.d0) a23=a13**2 a43=a13*a radnucl=(r0+r1/a23+r2/a43)*a13 radnucl=radnucl*1.d-15/br_si end function !EOC elk-10.4.5/src/PaxHeaders/symrvf.f900000644000000000000000000000013214760372376014106 xustar0030 mtime=1740764414.749361392 30 atime=1740764413.528355053 30 ctime=1740764414.749361392 elk-10.4.5/src/symrvf.f900000644002504400250440000000571514760372376016640 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: symrvf ! !INTERFACE: subroutine symrvf(tspin,tnc,nrmt_,nrmti_,npmt_,ngridg_,ngtot_,ngvec_,nfgrz_, & igfft_,igrzf_,ld1,rvfmt,ld2,rvfir) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! tspin : .true. if spin rotations should be used (in,logical) ! tnc : .true. if the vector field is non-collinear, otherwise it is ! collinear along the z-axis (in,logical) ! nrmt_ : number of radial points for each species (in,integer(nspecies)) ! nrmti_ : number of radial points on the inner part (in,integer(nspecies)) ! npmt_ : total number of points in each muffin-tin (in,integer(nspecies)) ! ngridg_ : G-vector grid sizes (in,integer(3)) ! ngtot_ : total number of G-vectors (in,integer) ! ngvec_ : number of G-vectors within cut-off (in,integer) ! nfgrz_ : number of FFT elements for real-complex transforms (in,integer) ! igfft_ : map from G-vector index to FFT array (in,integer(ngvec_)) ! igrzf_ : map from real-complex FFT index to G-point index ! (in,integer(nfgrz_) ! ld1 : leading dimension (in,integer) ! rvfmt : real muffin-tin vector field (in,real(ld1,natmtot,*)) ! ld2 : leading dimension (in,integer) ! rvfir : real interstitial vector field (in,real(ld2,*)) ! !DESCRIPTION: ! Symmetrises a vector field defined over the entire unit cell using the full ! set of crystal symmetries. If a particular symmetry involves rotating atom ! 1 into atom 2, then the spatial and spin rotations of that symmetry are ! applied to the vector field in atom 2 (expressed in spherical harmonic ! coefficients), which is then added to the field in atom 1. This is repeated ! for all symmetry operations. The fully symmetrised field in atom 1 is then ! rotated and copied to atom 2. Symmetrisation of the interstitial part of the ! field is performed by {\tt symrvfir}. See also {\tt symrfmt} and ! {\tt findsym}. ! ! !REVISION HISTORY: ! Created May 2007 (JKD) ! Fixed problem with improper rotations, February 2008 (L. Nordstrom, ! F. Bultmark and F. Cricchio) !EOP !BOC implicit none ! arguments logical, intent(in) :: tspin,tnc integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies),npmt_(nspecies) integer, intent(in) :: ngridg_(3),ngtot_,ngvec_,nfgrz_ integer, intent(in) :: igfft_(ngvec_),igrzf_(nfgrz_) integer, intent(in) :: ld1 real(8), intent(inout) :: rvfmt(ld1,natmtot,*) integer, intent(in) :: ld2 real(8), intent(inout) :: rvfir(ld2,*) ! local variables integer nthd call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP SECTION call symrvfmt(tspin,tnc,nrmt_,nrmti_,npmt_,ld1,rvfmt) !$OMP SECTION call symrvfir(tspin,tnc,ngridg_,ngtot_,ngvec_,nfgrz_,igfft_,igrzf_,ld2,rvfir) !$OMP END PARALLEL SECTIONS call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writeqpts.f900000644000000000000000000000013214760372376014622 xustar0030 mtime=1740764414.751361402 30 atime=1740764413.530355063 30 ctime=1740764414.751361402 elk-10.4.5/src/writeqpts.f900000644002504400250440000000074014760372376017345 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeqpts use modmain implicit none ! local variables integer iq open(50,file='QPOINTS.OUT',form='FORMATTED',action='WRITE') write(50,'(I6," : nqpt; q-point, vql, wqpt below")') nqpt do iq=1,nqpt write(50,'(I6,4G18.10)') iq,vql(:,iq),wqpt(iq) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/rndevsv.f900000644000000000000000000000013214760372376014247 xustar0030 mtime=1740764414.752361408 30 atime=1740764413.531355069 30 ctime=1740764414.752361408 elk-10.4.5/src/rndevsv.f900000644002504400250440000000130514760372376016770 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rndevsv(rndm,evecsv) use modmain use modrandom implicit none ! arguments real(8), intent(in) :: rndm complex(8), intent(inout) :: evecsv(nstsv,nstsv) ! local variables integer ist,jst real(8) a,b if (abs(rndm) < 1.d-8) return ! add complex random numbers to each eigenvector do ist=1,nstsv do jst=1,nstsv a=rndm*(randomu()-0.5d0) b=rndm*(randomu()-0.5d0) evecsv(ist,jst)=evecsv(ist,jst)+cmplx(a,b,8) end do end do ! orthonormalise the eigenvectors call unitary(nstsv,evecsv) end subroutine elk-10.4.5/src/PaxHeaders/gengkvec.f900000644000000000000000000000013214760372376014351 xustar0030 mtime=1740764414.753361413 30 atime=1740764413.533355079 30 ctime=1740764414.753361413 elk-10.4.5/src/gengkvec.f900000644002504400250440000000416514760372376017101 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2012 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gengkvec ! !INTERFACE: pure subroutine gengkvec(ngv,ivg,vgc,vkl,vkc,gkmax,ngkmax,ngk,igkig,vgkl,vgkc, & gkc) ! !INPUT/OUTPUT PARAMETERS: ! ngv : number of G-vectors (in,integer) ! ivg : G-vector integer coordinates (in,integer(3,ngv)) ! vgc : G-vectors in Cartesian coordinates (in,real(3,ngv)) ! vkl : k-point vector in lattice coordinates (in,real(3)) ! vkc : k-point vector in Cartesian coordinates (in,real(3)) ! gkmax : G+k-vector cut-off (in,real) ! ngkmax : maximum number of G+k-vectors (in,integer) ! ngk : number of G+k-vectors returned (out,integer) ! igkig : index from G+k-vectors to G-vectors (out,integer(ngkmax)) ! vgkl : G+k-vectors in lattice coordinates (out,real(3,ngkmax)) ! vgkc : G+k-vectors in Cartesian coordinates (out,real(3,ngkmax)) ! gkc : length of G+k-vectors (out,real(ngkmax)) ! !DESCRIPTION: ! Generates a set of ${\bf G+k}$-vectors for the input $k$-point with length ! less than {\tt gkmax}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Removed spherical coordinate generation, May 2010 (JKD) ! Removed modmain and added arguments, September 2012 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngv,ivg(3,ngv) real(8), intent(in) :: vgc(3,ngv),vkl(3),vkc(3),gkmax integer, intent(in) :: ngkmax integer, intent(out) :: ngk,igkig(ngkmax) real(8), intent(out) :: vgkl(3,ngkmax),vgkc(3,ngkmax),gkc(ngkmax) ! local variables integer ig real(8) v1,v2,v3,t0,t1 t0=gkmax**2 ngk=0 do ig=1,ngv v1=vgc(1,ig)+vkc(1) v2=vgc(2,ig)+vkc(2) v3=vgc(3,ig)+vkc(3) t1=v1**2+v2**2+v3**2 if (t1 < t0) then ngk=ngk+1 ! index to G-vector igkig(ngk)=ig ! G+k-vector in lattice coordinates vgkl(1:3,ngk)=dble(ivg(1:3,ig))+vkl(1:3) ! G+k-vector in Cartesian coordinates vgkc(1,ngk)=v1; vgkc(2,ngk)=v2; vgkc(3,ngk)=v3 ! length of G+k-vector gkc(ngk)=sqrt(t1) if (ngk == ngkmax) return end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/mixlinear.f900000644000000000000000000000013214760372376014550 xustar0030 mtime=1740764414.754361418 30 atime=1740764413.534355084 30 ctime=1740764414.754361418 elk-10.4.5/src/mixlinear.f900000644002504400250440000000126314760372376017274 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine mixlinear(iscl,beta,n,nu,mu,d) implicit none ! arguments integer, intent(in) :: iscl real(8), intent(in) :: beta integer, intent(in) :: n real(8), intent(inout) :: nu(n),mu(n) real(8), intent(out) :: d ! local variables integer i real(8) t0,t1 if (n < 1) return ! initialise mixer if (iscl < 1) then mu(1:n)=nu(1:n) d=1.d0 return end if t0=1.d0-beta d=0.d0 do i=1,n t1=nu(i)-mu(i) d=d+t1**2 nu(i)=beta*nu(i)+t0*mu(i) mu(i)=nu(i) end do d=sqrt(d/dble(n)) end subroutine elk-10.4.5/src/PaxHeaders/writesf.f900000644000000000000000000000013214760372376014243 xustar0030 mtime=1740764414.755361423 30 atime=1740764413.536355095 30 ctime=1740764414.755361423 elk-10.4.5/src/writesf.f900000644002504400250440000000162414760372376016770 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine writesf use modmain implicit none ! local variables integer iw ! width of plotting interval in units of swidth real(8), parameter :: swf=10.d0 real(8) dw,w,x ! external functions real(8), external :: sdelta,stheta open(50,file='SDELTA.OUT',form='FORMATTED',action='WRITE') open(51,file='STHETA.OUT',form='FORMATTED',action='WRITE') dw=(2.d0*swf*swidth)/dble(nwplot-1) do iw=1,nwplot w=-swf*swidth+dw*dble(iw-1) x=w/swidth write(50,'(2G18.10)') w,sdelta(stype,x)/swidth write(51,'(2G18.10)') w,stheta(stype,x) end do close(50) close(51) write(*,*) write(*,'("Info(writesf): smooth Dirac delta and Heaviside functions written")') write(*,'(" SDELTA.OUT and STHETA.OUT, respectively")') end subroutine elk-10.4.5/src/PaxHeaders/gengqf.f900000644000000000000000000000013014760372376014025 xustar0030 mtime=1740764414.756361429 28 atime=1740764413.5373551 30 ctime=1740764414.756361429 elk-10.4.5/src/gengqf.f900000644002504400250440000000162714760372376016557 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengqf(ng,vqpc,vgqc,gqc,jlgqr,ylmgq,sfacgq) use modmain implicit none ! arguments integer, intent(in) :: ng real(8), intent(in) :: vqpc(3) real(8), intent(out) :: vgqc(3,ng),gqc(ng),jlgqr(njcmax,nspecies,ng) complex(8), intent(out) :: ylmgq(lmmaxo,ng),sfacgq(ng,natmtot) ! local variables integer ig do ig=1,ng ! G+q-vector in Cartesian coordinates vgqc(1:3,ig)=vgc(1:3,ig)+vqpc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! generate the spherical Bessel functions call genjlgpr(ng,gqc,jlgqr) ! structure factors for G+q-vectors call gensfacgp(ng,vgqc,ng,sfacgq) end subroutine elk-10.4.5/src/PaxHeaders/genkmat.f900000644000000000000000000000013114760372376014205 xustar0030 mtime=1740764414.758361439 29 atime=1740764413.53935511 30 ctime=1740764414.758361439 elk-10.4.5/src/genkmat.f900000644002504400250440000000402014760372376016724 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genkmat ! !INTERFACE: subroutine genkmat(tfv,tvclcr) ! !USES: use modmain use modmpi use modomp ! !INPUT/OUTPUT PARAMETERS: ! tfv : .true. if the matrix elements are to be expressed in the ! first-variational basis; second-variational otherwise (in,logical) ! tvclvr : .true. if the non-local Coulomb potential from the core states is ! to be included in the kinetic matrix elements (in,logical) ! !DESCRIPTION: ! Computes the kinetic matrix elements in the first- or second-variational ! basis and stores them in the file {\tt KMAT.OUT}. See routine {\tt putkmat}. ! ! !REVISION HISTORY: ! Created January 2007 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tfv,tvclcr ! local variables integer ik,nthd ! allocatable arrays real(8), allocatable :: vmt(:,:),vir(:),bmt(:,:,:),bir(:,:) allocate(vmt(npcmtmax,natmtot),vir(ngtc)) if (spinpol) then allocate(bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag)) end if ! generate the Kohn-Sham potential and magnetic field in spherical coordinates ! and multiply by the radial integration weights; also multiply the interstitial ! potential with the characteristic function call vblocal(vmt,vir,bmt,bir) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) if (mp_mpi) write(*,*) ! loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(genkmat_) write(*,'("Info(genkmat): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(genkmat_) call putkmat(tfv,tvclcr,ik,vmt,vir,bmt,bir) end do !$OMP END PARALLEL DO call freethd(nthd) deallocate(vmt,vir) if (spinpol) deallocate(bmt,bir) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genolpq.f900000644000000000000000000000013214760372376014225 xustar0030 mtime=1740764414.759361444 30 atime=1740764413.540355115 30 ctime=1740764414.759361444 elk-10.4.5/src/genolpq.f900000644002504400250440000000467614760372376016764 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genolpq(nst,expqmt,ngpq,igpqig,wfmt,wfir,wfmtq,wfgpq,oq) use modmain use modomp implicit none ! arguments integer, intent(in) :: nst complex(8), intent(in) :: expqmt(npcmtmax,natmtot) integer, intent(in) :: ngpq(nspnfv),igpqig(ngkmax,nspnfv) complex(8), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nst) complex(8), intent(in) :: wfir(ngtc,nspinor,nst) complex(8), intent(in) :: wfmtq(npcmtmax,natmtot,nspinor,nst) complex(8), intent(in) :: wfgpq(ngkmax,nspinor,nst) complex(8), intent(out) :: oq(nst,nst) ! local variables integer ist,jst,ispn,jspn integer is,ias,nrc,nrci integer npc,igpq,nthd real(8) t1 ! automatic arrays complex(8) wfmt1(npcmtmax),wfir1(ngtc),z(ngkmax) ! external functions complex(8), external :: zdotc call holdthd(nst,nthd) ! zero the matrix elements oq(1:nst,1:nst)=0.d0 !-------------------------! ! muffin-tin part ! !-------------------------! !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(wfmt1,ispn,ias,is) & !$OMP PRIVATE(nrc,nrci,npc,ist) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do jst=1,nst do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! multiply by local phase factor function exp(iq.r) wfmt1(1:npc)=expqmt(1:npc,ias)*wfmt(1:npc,ias,ispn,jst) ! apply the radial integral weights call zfcmtwr(nrc,nrci,wr2cmt(:,is),wfmt1) ! compute the inner products do ist=1,nst oq(ist,jst)=oq(ist,jst)+zdotc(npc,wfmtq(:,ias,ispn,ist),1,wfmt1,1) end do end do end do end do !$OMP END PARALLEL DO !---------------------------! ! interstitial part ! !---------------------------! t1=sqrt(omega) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(wfir1,z,ispn,jspn) & !$OMP PRIVATE(igpq,ist) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do jst=1,nst do ispn=1,nspinor jspn=jspnfv(ispn) ! multiply wavefunction by characteristic function wfir1(1:ngtc)=wfir(1:ngtc,ispn,jst)*cfrc(1:ngtc) ! Fourier transform to G+p+q-space call zfftifc(3,ngdgc,-1,wfir1) do igpq=1,ngpq(jspn) z(igpq)=wfir1(igfc(igpqig(igpq,jspn))) end do do ist=1,nst oq(ist,jst)=oq(ist,jst)+t1*zdotc(ngpq(jspn),wfgpq(:,ispn,ist),1,z,1) end do end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/genjlgprmt.f900000644000000000000000000000013214760372376014731 xustar0030 mtime=1740764414.760361449 30 atime=1740764413.541355121 30 ctime=1740764414.760361449 elk-10.4.5/src/genjlgprmt.f900000644002504400250440000000234414760372376017456 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genjlgprmt ! !INTERFACE: subroutine genjlgprmt(lmax,ngp,gpc,ld,jlgprmt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! lmax : angular momentum cut-off (in,integer) ! ngp : number of G+p-vectors (in,integer) ! gpc : length of G+p-vectors (in,real(ngkmax)) ! ld : leading dimension (in,integer) ! jlgprmt : spherical Bessel functions (out,real(0:lmax,ld,nspecies)) ! !DESCRIPTION: ! Calculates and stores the spherical Bessel functions ! $j_l(|{\bf G}+{\bf p}|{\bf R}_{\rm MT})$ for all input ${\bf G}+{\bf p}$ ! vectors and the muffin-tin radii ${\bf R}_{\rm MT}$ of every atomic species. ! ! !REVISION HISTORY: ! Created April 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax,ngp real(8), intent(in) :: gpc(ngp) integer, intent(in) :: ld real(8), intent(out) :: jlgprmt(0:lmax,ld,nspecies) ! local variables integer is,ig real(8) r,x do is=1,nspecies r=rmt(is) do ig=1,ngp x=gpc(ig)*r call sbessel(lmax,x,jlgprmt(:,ig,is)) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/rfinterp.f900000644000000000000000000000013214760372376014411 xustar0030 mtime=1740764414.761361454 30 atime=1740764413.543355131 30 ctime=1740764414.761361454 elk-10.4.5/src/rfinterp.f900000644002504400250440000000334214760372376017135 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rfinterp ! !INTERFACE: subroutine rfinterp(ni,xi,wci,fi,no,xo,fo) ! !INPUT/OUTPUT PARAMETERS: ! ni : number of input points (in,integer) ! xi : input abscissa array (in,real(ni)) ! wci : input spline coefficient weights (in,real(12,ni)) ! fi : input data array (in,real(ni)) ! no : number of output points (in,integer) ! xo : output abscissa array (in,real(no)) ! fo : output interpolated function (out,real(no)) ! !DESCRIPTION: ! Given a function defined on a set of input points, this routine uses a ! clamped cubic spline to interpolate the function on a different set of ! points. See routine {\tt spline}. ! ! !REVISION HISTORY: ! Created January 2005 (JKD) ! Arguments changed, April 2016 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ni real(8), intent(in) :: xi(ni),wci(12,ni),fi(ni) integer, intent(in) :: no real(8), intent(in) :: xo(no) real(8), intent(out) :: fo(no) ! local variables integer i,j,k,l real(8) x,dx ! automatic arrays real(8) cf(3,ni) if (ni == 1) then fo(1:no)=fi(1) return end if ! compute the spline coefficients call splinew(ni,wci,fi,cf) ! evaluate spline at output points i=1 do l=1,no x=xo(l) if (i >= ni) i=1 if (x >= xi(i)) then if (x > xi(i+1)) then ! binary search i=1 j=ni do while (j > i+1) k=(i+j)/2 if (x < xi(k)) then j=k else i=k end if end do end if end if dx=x-xi(i) fo(l)=fi(i)+dx*(cf(1,i)+dx*(cf(2,i)+dx*cf(3,i))) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/fsmooth.f900000644000000000000000000000013014760372376014235 xustar0029 mtime=1740764414.76236146 30 atime=1740764413.545355142 29 ctime=1740764414.76236146 elk-10.4.5/src/fsmooth.f900000644002504400250440000000165014760372376016763 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2005 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: fsmooth ! !INTERFACE: pure subroutine fsmooth(m,n,f) ! !INPUT/OUTPUT PARAMETERS: ! m : number of 3-point running averages to perform (in,integer) ! n : number of point (in,integer) ! f : function array (inout,real(n)) ! !DESCRIPTION: ! Removes numerical noise from a function by performing $m$ successive ! 3-point running averages on the data. The endpoints are kept fixed. ! ! !REVISION HISTORY: ! Created December 2005 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: m,n real(8), intent(inout) :: f(n) ! local variables integer i,j real(8) f1,f2,f3 do i=1,m f1=f(1); f2=f(2) do j=2,n-1 f3=f(j+1) f(j)=0.3333333333333333333d0*(f1+f2+f3) f1=f2; f2=f3 end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/axangrot.f900000644000000000000000000000013214760372376014403 xustar0030 mtime=1740764414.763361465 30 atime=1740764413.546355147 30 ctime=1740764414.763361465 elk-10.4.5/src/axangrot.f900000644002504400250440000000252314760372376017127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: axangrot ! !INTERFACE: pure subroutine axangrot(v,th,rot) ! !INPUT/OUTPUT PARAMETERS: ! v : axis vector (in,real) ! th : rotation angle (in,real) ! rot : rotation matrix (out,real(3,3)) ! !DESCRIPTION: ! Determines the $3\times 3$ rotation matrix of a rotation specified by an ! axis-angle pair following the `right-hand rule'. The axis vector need not be ! normalised. See {\tt rotaxang} for details. ! ! !REVISION HISTORY: ! Created February 2014 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: v(3),th real(8), intent(out) :: rot(3,3) ! local variables real(8) x,y,z,x2,y2,z2 real(8) xy,xz,yz,cs,sn,t1 x=v(1); y=v(2); z=v(3) t1=sqrt(x**2+y**2+z**2) ! if the axis has zero length then assume the identity if (t1 < 1.d-14) then rot(:,:)=0.d0 rot(1,1)=1.d0 rot(2,2)=1.d0 rot(3,3)=1.d0 return end if t1=1.d0/t1 x=x*t1; y=y*t1; z=z*t1 x2=x**2; y2=y**2; z2=z**2 xy=x*y; xz=x*z; yz=y*z cs=cos(th); sn=sin(th) t1=1.d0-cs rot(1,1)=cs+x2*t1 rot(2,1)=xy*t1+z*sn rot(3,1)=xz*t1-y*sn rot(1,2)=xy*t1-z*sn rot(2,2)=cs+y2*t1 rot(3,2)=yz*t1+x*sn rot(1,3)=xz*t1+y*sn rot(2,3)=yz*t1-x*sn rot(3,3)=cs+z2*t1 end subroutine !EOC elk-10.4.5/src/PaxHeaders/rotaxang.f900000644000000000000000000000013214760372376014403 xustar0030 mtime=1740764414.765361475 30 atime=1740764413.548355157 30 ctime=1740764414.765361475 elk-10.4.5/src/rotaxang.f900000644002504400250440000000621214760372376017126 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rotaxang ! !INTERFACE: subroutine rotaxang(eps,rot,det,v,th) ! !INPUT/OUTPUT PARAMETERS: ! eps : zero vector tolerance (in,real) ! rot : rotation matrix (in,real(3,3)) ! det : matrix determinant (out,real) ! v : normalised axis vector (out,real(3)) ! th : rotation angle (out,real) ! !DESCRIPTION: ! Given a rotation matrix ! $$ R(\hat{\bf v},\theta)= ! \left(\begin{matrix} ! \cos\theta+x^2(1-\cos\theta) & ! xy(1-\cos\theta)+z\sin\theta & ! xz(1-\cos\theta)-y\sin\theta \\ ! xy(1-\cos\theta)-z\sin\theta & ! \cos\theta+y^2(1-\cos\theta) & ! yz(1-\cos\theta)+x\sin\theta \\ ! xz(1-\cos\theta)+y\sin\theta & ! yz(1-\cos\theta)-x\sin\theta & ! \cos\theta+z^2(1-\cos\theta) ! \end{matrix}\right), $$ ! this routine determines the axis of rotation $\hat{\bf v}$ and the angle of ! rotation $\theta$. If $R$ corresponds to an improper rotation then only the ! proper part is used and {\tt det} is set to $-1$. The rotation convention ! follows the `right-hand rule'. ! ! !REVISION HISTORY: ! Created December 2006 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: eps,rot(3,3) real(8), intent(out) :: det,v(3),th ! local variables real(8), parameter :: pi=3.1415926535897932385d0 real(8) rotp(3,3),t1,t2 ! find the determinant det=rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) & +rot(2,1)*(rot(3,2)*rot(1,3)-rot(1,2)*rot(3,3)) & +rot(3,1)*(rot(1,2)*rot(2,3)-rot(2,2)*rot(1,3)) if (abs(det-1.d0) < eps) then det=1.d0 else if (abs(det+1.d0) < eps) then det=-1.d0 else goto 10 end if ! proper rotation matrix rotp(1:3,1:3)=det*rot(1:3,1:3) v(1)=0.5d0*(rotp(2,3)-rotp(3,2)) v(2)=0.5d0*(rotp(3,1)-rotp(1,3)) v(3)=0.5d0*(rotp(1,2)-rotp(2,1)) t1=sqrt(v(1)**2+v(2)**2+v(3)**2) t2=0.5d0*(rotp(1,1)+rotp(2,2)+rotp(3,3)-1.d0) if (abs(abs(t2)-1.d0) > eps) then ! theta not equal to 0 or pi th=-atan2(t1,t2) v(1:3)=v(1:3)/t1 else ! special case of sin(th)=0 if (t2 > 0.d0) then ! zero angle: axis arbitrary th=0.d0 v(1:3)=1.d0/sqrt(3.d0) else ! rotation by pi th=pi if ((rotp(1,1) >= rotp(2,2)).and.(rotp(1,1) >= rotp(3,3))) then if (rotp(1,1) < (-1.d0+eps)) goto 10 v(1)=sqrt(0.5d0*abs(rotp(1,1)+1.d0)) v(2)=(rotp(2,1)+rotp(1,2))/(4.d0*v(1)) v(3)=(rotp(3,1)+rotp(1,3))/(4.d0*v(1)) else if ((rotp(2,2) >= rotp(1,1)).and.(rotp(2,2) >= rotp(3,3))) then if (rotp(2,2) < (-1.d0+eps)) goto 10 v(2)=sqrt(0.5d0*abs(rotp(2,2)+1.d0)) v(3)=(rotp(3,2)+rotp(2,3))/(4.d0*v(2)) v(1)=(rotp(1,2)+rotp(2,1))/(4.d0*v(2)) else if (rotp(3,3) < (-1.d0+eps)) goto 10 v(3)=sqrt(0.5d0*abs(rotp(3,3)+1.d0)) v(1)=(rotp(1,3)+rotp(3,1))/(4.d0*v(3)) v(2)=(rotp(2,3)+rotp(3,2))/(4.d0*v(3)) end if end if end if return 10 continue write(*,*) write(*,'("Error(rotaxang): invalid rotation matrix:")') write(*,'(3G18.10)') rot(1,1:3) write(*,'(3G18.10)') rot(2,1:3) write(*,'(3G18.10)') rot(3,1:3) write(*,*) stop end subroutine !EOC elk-10.4.5/src/PaxHeaders/wspline.f900000644000000000000000000000013014760372376014237 xustar0029 mtime=1740764414.76636148 30 atime=1740764413.549355162 29 ctime=1740764414.76636148 elk-10.4.5/src/wspline.f900000644002504400250440000000315314760372376016765 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wspline(n,x,wc) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x(n) real(8), intent(out) :: wc(4,3,n) ! local variables integer i,j real(8) f(4),cf(3,4) if (n < 4) then write(*,*) write(*,'("Error(wspline): n < 4 : ",I8)') n write(*,*) stop end if f(1)=1.d0 f(2:4)=0.d0 call spline(4,x,f,cf) wc(1,1:3,1)=cf(1:3,1) wc(1,1:3,2)=cf(1:3,2) f(1)=0.d0 f(2)=1.d0 call spline(4,x,f,cf) wc(2,1:3,1)=cf(1:3,1) wc(2,1:3,2)=cf(1:3,2) f(2)=0.d0 f(3)=1.d0 call spline(4,x,f,cf) wc(3,1:3,1)=cf(1:3,1) wc(3,1:3,2)=cf(1:3,2) f(3)=0.d0 f(4)=1.d0 call spline(4,x,f,cf) wc(4,1:3,1)=cf(1:3,1) wc(4,1:3,2)=cf(1:3,2) do i=3,n-3 j=i-1 f(1)=1.d0 f(2:4)=0.d0 call spline(4,x(j),f,cf) wc(1,1:3,i)=cf(1:3,2) f(1)=0.d0 f(2)=1.d0 call spline(4,x(j),f,cf) wc(2,1:3,i)=cf(1:3,2) f(2)=0.d0 f(3)=1.d0 call spline(4,x(j),f,cf) wc(3,1:3,i)=cf(1:3,2) f(3)=0.d0 f(4)=1.d0 call spline(4,x(j),f,cf) wc(4,1:3,i)=cf(1:3,2) end do j=n-3 f(1)=1.d0 f(2:4)=0.d0 call spline(4,x(j),f,cf) wc(1,1:3,n-2)=cf(1:3,2) wc(1,1:3,n-1)=cf(1:3,3) wc(1,1:3,n)=cf(1:3,4) f(1)=0.d0 f(2)=1.d0 call spline(4,x(j),f,cf) wc(2,1:3,n-2)=cf(1:3,2) wc(2,1:3,n-1)=cf(1:3,3) wc(2,1:3,n)=cf(1:3,4) f(2)=0.d0 f(3)=1.d0 call spline(4,x(j),f,cf) wc(3,1:3,n-2)=cf(1:3,2) wc(3,1:3,n-1)=cf(1:3,3) wc(3,1:3,n)=cf(1:3,4) f(3)=0.d0 f(4)=1.d0 call spline(4,x(j),f,cf) wc(4,1:3,n-2)=cf(1:3,2) wc(4,1:3,n-1)=cf(1:3,3) wc(4,1:3,n)=cf(1:3,4) end subroutine elk-10.4.5/src/PaxHeaders/splined.f900000644000000000000000000000013214760372376014216 xustar0030 mtime=1740764414.767361486 30 atime=1740764413.551355173 30 ctime=1740764414.767361486 elk-10.4.5/src/splined.f900000644002504400250440000000145114760372376016741 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine splined(n,wc,f,df) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wc(12,n),f(n) real(8), intent(out) :: df(n) ! local variables integer i real(8) f1,f2,f3,f4 f1=f(1); f2=f(2); f3=f(3); f4=f(4) df(1)=wc(1,1)*f1+wc(2,1)*f2+wc(3,1)*f3+wc(4,1)*f4 df(2)=wc(1,2)*f1+wc(2,2)*f2+wc(3,2)*f3+wc(4,2)*f4 !$OMP SIMD LASTPRIVATE(f1,f2,f3,f4) SIMDLEN(8) do i=3,n-2 f1=f(i-1); f2=f(i); f3=f(i+1); f4=f(i+2) df(i)=wc(1,i)*f1+wc(2,i)*f2+wc(3,i)*f3+wc(4,i)*f4 end do i=n-1 df(i)=wc(1,i)*f1+wc(2,i)*f2+wc(3,i)*f3+wc(4,i)*f4 df(n)=wc(1,n)*f1+wc(2,n)*f2+wc(3,n)*f3+wc(4,n)*f4 end subroutine elk-10.4.5/src/PaxHeaders/findswidth.f900000644000000000000000000000013214760372376014723 xustar0030 mtime=1740764414.768361491 30 atime=1740764413.552355178 30 ctime=1740764414.768361491 elk-10.4.5/src/findswidth.f900000644002504400250440000000333214760372376017446 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 T. Bjorkman and O. Granas. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: findswidth ! !INTERFACE: subroutine findswidth ! !USES: use modmain ! !DESCRIPTION: ! Calculates the smearing width from the $k$-point density, ! $V_{\rm BZ}/n_k$; the valence band width, $W$; and an effective mass ! parameter, $m^{*}$; according to ! $$ \sigma=\frac{\sqrt{2W}}{m^{*}}\left(\frac{3}{4\pi} ! \frac{V_{\rm BZ}}{n_k}\right)^{1/3}. $$ ! The valence bandwidth is determined by stepping down in energy from the ! Fermi level until a gap larger than a given tolerance is found. This method ! was presented in T. Bj\"{o}rkman and O. Gr\aa n\"{a}s, {\it Int. J. Quant. ! Chem.} DOI: 10.1002/qua.22476. ! ! !REVISION HISTORY: ! Created April 2010 (Torbjorn Bjorkman and JKD) !EOP !BOC implicit none ! local variables integer i,j,m,n,ik,ist real(8), parameter :: eps=0.05d0 real(8) e,vbw ! allocatable arrays integer, allocatable :: idx(:) n=nstsv*nkpt allocate(idx(n)) ! find the index which sorts the eigenvalues in ascending order call sortidx(n,evalsv,idx) ! find the highest eigenvalue < efermi m=n e=efermi do i=n,1,-1 j=idx(i) ik=(j-1)/nstsv+1 ist=mod(j-1,nstsv)+1 if (evalsv(ist,ik) < efermi) then m=i e=evalsv(ist,ik) exit end if end do ! search downwards until a gap larger than eps is found do i=m,1,-1 j=idx(i) ik=(j-1)/nstsv+1 ist=mod(j-1,nstsv)+1 if ((e-evalsv(ist,ik)) > eps) exit e=evalsv(ist,ik) end do ! valence band width vbw=efermi-e vbw=max(vbw,1.d-2) ! determine swidth swidth=(sqrt(2.d0*vbw)/mstar)*(6.d0*pi**2/(omega*dble(nkptnr)))**(1.d0/3.d0) deallocate(idx) end subroutine !EOC elk-10.4.5/src/PaxHeaders/findsymlat.f900000644000000000000000000000013214760372376014732 xustar0030 mtime=1740764414.769361496 30 atime=1740764413.554355188 30 ctime=1740764414.769361496 elk-10.4.5/src/findsymlat.f900000644002504400250440000001130214760372376017451 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: findsymlat ! !INTERFACE: subroutine findsymlat ! !USES: use modmain use modtddft ! !DESCRIPTION: ! Finds the point group symmetries which leave the Bravais lattice invariant. ! Let $A$ be the matrix consisting of the lattice vectors in columns, then ! $$ g=A^{\rm T}A $$ ! is the metric tensor. Any $3\times 3$ matrix $S$ with elements $-1$, 0 or 1 ! is a point group symmetry of the lattice if $\det(S)$ is $-1$ or 1, and ! $$ S^{\rm T}gS=g. $$ ! The first matrix in the set returned is the identity. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) ! Removed arguments and simplified, April 2007 (JKD) !EOP !BOC implicit none ! local variables integer md,sym(3,3),its,i,j integer i11,i12,i13,i21,i22,i23,i31,i32,i33 real(8) s(3,3),g(3,3),sgs(3,3),sc(3,3) real(8) c(3,3),v(3),t1 ! determine metric tensor call r3mtm(avec,avec,g) ! loop over all possible symmetry matrices nsymlat=0 do i11=-1,1; do i12=-1,1; do i13=-1,1 do i21=-1,1; do i22=-1,1; do i23=-1,1 do i31=-1,1; do i32=-1,1; do i33=-1,1 sym(1,1)=i11; sym(1,2)=i12; sym(1,3)=i13 sym(2,1)=i21; sym(2,2)=i22; sym(2,3)=i23 sym(3,1)=i31; sym(3,2)=i32; sym(3,3)=i33 ! determinant of matrix md=i3mdet(sym) ! matrix should be orthogonal if (abs(md) /= 1) goto 10 ! check invariance of metric tensor s(:,:)=dble(sym(:,:)) call r3mtm(s,g,c) call r3mm(c,s,sgs) do j=1,3 do i=1,3 if (abs(sgs(i,j)-g(i,j)) > epslat) goto 10 end do end do ! check invariance of spin-spiral q-vector if required if (spinsprl) then call r3mtv(s,vqlss,v) t1=abs(vqlss(1)-v(1))+abs(vqlss(2)-v(2))+abs(vqlss(3)-v(3)) if (t1 > epslat) goto 10 end if ! check invariance of electric field if required if (tefield) then call r3mv(s,efieldl,v) t1=abs(efieldl(1)-v(1))+abs(efieldl(2)-v(2))+abs(efieldl(3)-v(3)) if (t1 > epslat) goto 10 end if ! check invariance of static A-field if required if (tafield) then call r3mv(s,afieldl,v) t1=abs(afieldl(1)-v(1))+abs(afieldl(2)-v(2))+abs(afieldl(3)-v(3)) if (t1 > epslat) goto 10 end if ! check invariance of time-dependent A-field if required if (tafieldt) then ! symmetry matrix in Cartesian coordinates call r3mm(s,ainv,c) call r3mm(avec,c,sc) do its=1,ntimes call r3mv(sc,afieldt(:,its),v) t1=abs(afieldt(1,its)-v(1)) & +abs(afieldt(2,its)-v(2)) & +abs(afieldt(3,its)-v(3)) if (t1 > epslat) goto 10 end do end if nsymlat=nsymlat+1 if (nsymlat > 48) then write(*,*) write(*,'("Error(findsymlat): more than 48 symmetries found")') write(*,'(" (lattice vectors may be linearly dependent)")') write(*,*) stop end if ! store the symmetry and determinant in global arrays symlat(:,:,nsymlat)=sym(:,:) symlatd(nsymlat)=md 10 continue end do; end do; end do end do; end do; end do end do; end do; end do if (nsymlat == 0) then write(*,*) write(*,'("Error(findsymlat): no symmetries found")') write(*,*) stop end if ! make the first symmetry the identity do i=1,nsymlat if ((symlat(1,1,i) == 1).and.(symlat(1,2,i) == 0).and.(symlat(1,3,i) == 0) & .and.(symlat(2,1,i) == 0).and.(symlat(2,2,i) == 1).and.(symlat(2,3,i) == 0) & .and.(symlat(3,1,i) == 0).and.(symlat(3,2,i) == 0).and.(symlat(3,3,i) == 1)) & then sym(:,:)=symlat(:,:,1) symlat(:,:,1)=symlat(:,:,i) symlat(:,:,i)=sym(:,:) md=symlatd(1) symlatd(1)=symlatd(i) symlatd(i)=md exit end if end do ! index to the inverse of each operation do i=1,nsymlat call i3minv(symlat(:,:,i),sym) do j=1,nsymlat if ((symlat(1,1,j) == sym(1,1)).and.(symlat(1,2,j) == sym(1,2)).and. & (symlat(1,3,j) == sym(1,3)).and.(symlat(2,1,j) == sym(2,1)).and. & (symlat(2,2,j) == sym(2,2)).and.(symlat(2,3,j) == sym(2,3)).and. & (symlat(3,1,j) == sym(3,1)).and.(symlat(3,2,j) == sym(3,2)).and. & (symlat(3,3,j) == sym(3,3))) then isymlat(i)=j goto 30 end if end do write(*,*) write(*,'("Error(findsymlat): inverse operation not found")') write(*,'(" for lattice symmetry ",I2)') i write(*,*) stop 30 continue end do ! determine the lattice symmetries in Cartesian coordinates do i=1,nsymlat s(:,:)=dble(symlat(:,:,i)) call r3mm(s,ainv,c) call r3mm(avec,c,symlatc(:,:,i)) end do return contains pure integer function i3mdet(a) implicit none ! arguments integer, intent(in) :: a(3,3) ! determinant of integer matrix i3mdet=a(1,1)*(a(2,2)*a(3,3)-a(3,2)*a(2,3)) & +a(2,1)*(a(3,2)*a(1,3)-a(1,2)*a(3,3)) & +a(3,1)*(a(1,2)*a(2,3)-a(2,2)*a(1,3)) end function end subroutine !EOC elk-10.4.5/src/PaxHeaders/writepmat.f900000644000000000000000000000013214760372376014574 xustar0030 mtime=1740764414.770361501 30 atime=1740764413.556355198 30 ctime=1740764414.770361501 elk-10.4.5/src/writepmat.f900000644002504400250440000000221114760372376017312 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writepmat ! !INTERFACE: subroutine writepmat ! !USES: use modmain use modmpi use modramdisk ! !DESCRIPTION: ! Calculates the momentum matrix elements using routine {\tt genpmat} and ! writes them to direct access file {\tt PMAT.OUT}. ! ! !REVISION HISTORY: ! Created November 2003 (Sharma) !EOP !BOC implicit none ! ensure momentum matrix elements are written to disk wrtdsk0=wrtdsk wrtdsk=.true. ! initialise universal variables call init0 call init1 ! read in the density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! write the momentum matrix elements in the second-variational basis to file call genpmat wrtdsk=wrtdsk0 if (mp_mpi) then write(*,*) write(*,'("Info(writepmat):")') write(*,'(" momentum matrix elements written to file PMAT.OUT")') end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/genstrain.f900000644000000000000000000000013214760372376014552 xustar0030 mtime=1740764414.771361506 30 atime=1740764413.557355204 30 ctime=1740764414.771361506 elk-10.4.5/src/genstrain.f900000644002504400250440000000314414760372376017276 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genstrain use modmain implicit none ! local variables integer i,j,k real(8) a(3,3),b(3,3),t1 ! set first strain equal to isotropic scaling t1=norm2(avec(:,:)) strain(:,:,1)=avec(:,:)/t1 nstrain=1 do i=1,3 do j=1,3 ! set strain tensor in lattice coordinates to delta_ij a(:,:)=0.d0 a(i,j)=1.d0 ! symmetrise strain tensor call symmat(a) ! convert to mixed Cartesian-lattice coordinates call r3mtm(ainv,a,b) ! orthogonalise strain tensor to previous tensors do k=1,nstrain t1=sum(b(:,:)*strain(:,:,k)) b(:,:)=b(:,:)-t1*strain(:,:,k) end do ! compute the norm t1=norm2(b(:,:)) if (t1 < epslat) cycle ! normalise tensor and store in global array nstrain=nstrain+1 strain(:,:,nstrain)=b(:,:)/t1 end do end do ! zero small components do k=1,nstrain do i=1,3 do j=1,3 if (abs(strain(i,j,k)) < epslat) strain(i,j,k)=0.d0 end do end do end do ! lattice optimisation case if ((task == 2).or.(task == 3)) then if (latvopt == 2) then ! remove isotropic scaling when latvopt=2 strain(:,:,1)=strain(:,:,nstrain) nstrain=nstrain-1 else if (latvopt < 0) then ! optimise over particular strain when latvopt < 0 i=abs(latvopt) if (i > nstrain) then write(*,*) write(*,'("Error(genstrain): |latvopt| > nstrain : ",2I8)') i,nstrain write(*,*) stop end if strain(:,:,1)=strain(:,:,i) nstrain=1 end if end if end subroutine elk-10.4.5/src/PaxHeaders/symmetry.f900000644000000000000000000000013214760372376014451 xustar0030 mtime=1740764414.773361517 30 atime=1740764413.559355214 30 ctime=1740764414.773361517 elk-10.4.5/src/symmetry.f900000644002504400250440000000211214760372376017167 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine symmetry use modmain use modvars implicit none ! inverse of the lattice vector matrix call r3minv(avec,ainv) ! find Bravais lattice symmetries call findsymlat ! use only the identity if required if (symtype == 0) nsymlat=1 ! find the crystal symmetries and shift atomic positions if required call findsymcrys ! find the site symmetries call findsymsite ! check if fixed spin moments are invariant under the symmetry group call checkfsm ! check if real symmetric first-variational eigen solver can be used if (.not.tsyminv) tefvr=.false. ! write to VARIABLES.OUT if (wrtvars) then call writevars('nsymlat',iv=nsymlat) call writevars('symlat',nv=9*nsymlat,iva=symlat) call writevars('nsymcrys',iv=nsymcrys) call writevars('vtlsymc',nv=3*nsymcrys,rva=vtlsymc) call writevars('lsplsymc',nv=nsymcrys,iva=lsplsymc) call writevars('lspnsymc',nv=nsymcrys,iva=lspnsymc) end if end subroutine elk-10.4.5/src/PaxHeaders/linengy.f900000644000000000000000000000013214760372376014225 xustar0030 mtime=1740764414.774361522 30 atime=1740764413.560355219 30 ctime=1740764414.774361522 elk-10.4.5/src/linengy.f900000644002504400250440000000705414760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: linengy ! !INTERFACE: subroutine linengy ! !USES: use modmain use modmpi use modomp ! !DESCRIPTION: ! Calculates the new linearisation energies for both the APW and local-orbital ! radial functions. See the routine {\tt findband}. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) !EOP !BOC implicit none ! local variables logical fnd integer is,ia,ja,ias,jas integer nr,nri,iro,i0,i1 integer l,io,jo,ilo,nnf,nthd ! automatic arrays real(8) vr(nrmtmax) nnf=0 ! begin loops over atoms and species call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(vr,is,ia,nr,nri,iro) & !$OMP PRIVATE(i0,i1,l,io,jo,ilo,ja,jas) & !$OMP REDUCTION(+:nnf) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) ia=idxia(ias) ! perform calculation for only the first equivalent atom if (.not.tfeqat(ia,is)) cycle nr=nrmt(is) nri=nrmti(is) iro=nri+1 i1=lmmaxi*(nri-1)+1 vr(1:nri)=vsmt(1:i1:lmmaxi,ias)*y00 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 vr(iro:nr)=vsmt(i0:i1:lmmaxo,ias)*y00 !-----------------------! ! APW functions ! !-----------------------! do l=0,lmaxapw do io=1,apword(l,is) if (apwve(io,l,is)) then ! check if previous radial functions have same default energies do jo=1,io-1 if (apwve(jo,l,is)) then if (abs(apwe0(io,l,is)-apwe0(jo,l,is)) < 1.d-4) then apwe(io,l,ias)=apwe(jo,l,ias) goto 10 end if end if end do ! find the band energy starting from default apwe(io,l,ias)=apwe0(io,l,is) call findband(solsc,l,nr,rlmt(:,1,is),vr,epsband,demaxbnd, & apwe(io,l,ias),fnd) if (.not.fnd) nnf=nnf+1 else ! set linearisation energy automatically if (autolinengy) apwe(io,l,ias)=efermi+dlefe end if 10 continue end do end do !---------------------------------! ! local-orbital functions ! !---------------------------------! do ilo=1,nlorb(is) do io=1,lorbord(ilo,is) if (lorbve(io,ilo,is)) then ! check if previous radial functions have same default energies do jo=1,io-1 if (lorbve(jo,ilo,is)) then if (abs(lorbe0(io,ilo,is)-lorbe0(jo,ilo,is)) < 1.d-4) then lorbe(io,ilo,ias)=lorbe(jo,ilo,ias) goto 20 end if end if end do l=lorbl(ilo,is) ! find the band energy starting from default lorbe(io,ilo,ias)=lorbe0(io,ilo,is) call findband(solsc,l,nr,rlmt(:,1,is),vr,epsband,demaxbnd, & lorbe(io,ilo,ias),fnd) if (.not.fnd) nnf=nnf+1 else ! set linearisation energy automatically if (autolinengy) lorbe(io,ilo,ias)=efermi+dlefe end if 20 continue end do end do ! copy to equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then jas=idxas(ja,is) do l=0,lmaxapw do io=1,apword(l,is) apwe(io,l,jas)=apwe(io,l,ias) end do end do do ilo=1,nlorb(is) do io=1,lorbord(ilo,is) lorbe(io,ilo,jas)=lorbe(io,ilo,ias) end do end do end if end do ! end loop over species and atoms end do !$OMP END PARALLEL DO call freethd(nthd) if (mp_mpi.and.(nnf > 0)) then write(*,*) write(*,'("Warning(linengy): could not find ",I3," linearisation energies & &in s.c. loop ",I5)') nnf,iscl end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/writestress.f900000644000000000000000000000013114760372376015155 xustar0030 mtime=1740764414.775361527 29 atime=1740764413.56235523 30 ctime=1740764414.775361527 elk-10.4.5/src/writestress.f900000644002504400250440000000245614760372376017707 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writestress use modmain use modmpi use modtest implicit none ! local variables integer i,j,k ! initialise universal variables call init0 ! start from the atomic densities trdstate=.false. ! generate the stress tensors call genstress ! write the stress tensors to file if (mp_mpi) then open(50,file='STRESS.OUT',form='FORMATTED',action='WRITE') write(50,*) write(50,'("Lattice vector matrix, A, changed by")') write(50,*) write(50,'(" A → A + eₖ dt,")') write(50,*) write(50,'("where dt is an infinitesimal scalar and eₖ is a strain tensor")') write(50,*) write(50,'("Stress is given by the derivative of the total energy dE/dt")') do k=1,nstrain write(50,*) write(50,'("Strain tensor k : ",I1)') k do j=1,3 write(50,'(3G18.10)') (strain(i,j,k),i=1,3) end do write(50,'("Stress : ",G18.10)') stress(k) end do close(50) write(*,*) write(*,'("Info(writestress):")') write(*,'(" Stress tensor components written to STRESS.OUT")') end if ! write test file if required call writetest(440,'Stress tensor components',nv=nstrain,tol=3.d-2,rva=stress) end subroutine elk-10.4.5/src/PaxHeaders/eulerrot.f900000644000000000000000000000013114760372376014420 xustar0030 mtime=1740764414.776361532 29 atime=1740764413.56435524 30 ctime=1740764414.776361532 elk-10.4.5/src/eulerrot.f900000644002504400250440000000215714760372376017150 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: eulerrot ! !INTERFACE: pure subroutine eulerrot(ang,rot) ! !INPUT/OUTPUT PARAMETERS: ! ang : Euler angles (alpha, beta, gamma) (in,real(3)) ! rot : rotation matrix (out,real(3,3)) ! !DESCRIPTION: ! Given a set of Euler angles, $(\alpha,\beta,\gamma)$, this routine ! determines the corresponding $3\times 3$ rotation matrix. The so-called ! `y-convention' is taken for the Euler angles. See the routine {\tt roteuler} ! for details. ! ! !REVISION HISTORY: ! Created January 2014 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: ang(3) real(8), intent(out) :: rot(3,3) ! local variables real(8) sa,sb,sg,ca,cb,cg sa=sin(ang(1)); ca=cos(ang(1)) sb=sin(ang(2)); cb=cos(ang(2)) sg=sin(ang(3)); cg=cos(ang(3)) rot(1,1)=cg*cb*ca-sg*sa rot(2,1)=-sg*cb*ca-cg*sa rot(3,1)=sb*ca rot(1,2)=cg*cb*sa+sg*ca rot(2,2)=-sg*cb*sa+cg*ca rot(3,2)=sb*sa rot(1,3)=-cg*sb rot(2,3)=sg*sb rot(3,3)=cb end subroutine !EOC elk-10.4.5/src/PaxHeaders/cftwfir.f900000644000000000000000000000013214760372376014224 xustar0030 mtime=1740764414.777361538 30 atime=1740764413.565355245 30 ctime=1740764414.777361538 elk-10.4.5/src/cftwfir.f900000644002504400250440000000174014760372376016750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cftwfir(ngp,igpig,wfir) use modmain use modomp implicit none ! arguments integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(4), intent(inout) :: wfir(ngtc,nspinor,nstsv) ! local variables integer ist,ispn,jspn integer n,igp,nthd real(4) t0 ! automatic arrays complex(4) c(ngkmax) t0=1.e0/sqrt(omega) call holdthd(nstsv,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(c,ispn,jspn,n,igp) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ist=1,nstsv do ispn=1,nspinor jspn=jspnfv(ispn) n=ngp(jspn) c(1:n)=wfir(1:n,ispn,ist) wfir(1:ngtc,ispn,ist)=0.e0 do igp=1,n wfir(igfc(igpig(igp,jspn)),ispn,ist)=t0*c(igp) end do call cfftifc(3,ngdgc,1,wfir(:,ispn,ist)) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/rschrodint.f900000644000000000000000000000013114760372376014736 xustar0030 mtime=1740764414.778361543 29 atime=1740764413.56635525 30 ctime=1740764414.778361543 elk-10.4.5/src/rschrodint.f900000644002504400250440000001046014760372376017462 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2015 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rschrodint ! !INTERFACE: pure subroutine rschrodint(sol,l,e,nr,r,vr,nn,p0,p1,q0,q1) ! !INPUT/OUTPUT PARAMETERS: ! sol : speed of light in atomic units (in,real) ! l : angular momentum quantum number (in,integer) ! e : energy (in,real) ! nr : number of radial mesh points (in,integer) ! r : radial mesh (in,real(nr)) ! vr : potential on radial mesh (in,real(nr)) ! nn : number of nodes (out,integer) ! p0 : radial function P (out,real(nr)) ! p1 : radial derivative of P (out,real(nr)) ! q0 : radial function Q (out,real(nr)) ! q1 : radial derivative of Q (out,real(nr)) ! !DESCRIPTION: ! Integrates the scalar relativistic radial Schr\"{o}dinger equation from ! $r=0$ outwards. This involves using the predictor-corrector method to solve ! the coupled first-order equations (in atomic units) ! \begin{align*} ! \frac{d}{dr}P_l&=2MQ_l+\frac{1}{r}P_l\\ ! \frac{d}{dr}Q_l&=-\frac{1}{r}Q_l+\left[\frac{l(l+1)}{2Mr^2} ! +(V-E)\right]P_l, ! \end{align*} ! where $V$ is the external potential, $E$ is the eigen energy and ! $M=1+(E-V)/2c^2$. Following the convention of Koelling and Harmon, ! {\it J. Phys. C: Solid State Phys.} {\bf 10}, 3107 (1977), the functions ! $P_l$ and $Q_l$ are defined by ! \begin{align*} ! P_l&=rg_l\\ ! Q_l&=\frac{r}{2M}\frac{dg_l}{dr}, ! \end{align*} ! where $g_l$ is the major component of the Dirac equation (see the routine ! {\tt rdiracint}). ! ! !REVISION HISTORY: ! Created October 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: sol integer, intent(in) :: l real(8), intent(in) :: e integer, intent(in) :: nr real(8), intent(in) :: r(nr),vr(nr) integer, intent(out) :: nn real(8), intent(out) :: p0(nr),p1(nr) real(8), intent(out) :: q0(nr),q1(nr) ! local variables integer ir,ir0 real(8) ri,t1,t2,t3,t4 t1=1.d0/sol**2 t2=dble(l*(l+1)) ! determine the r -> 0 boundary values of P and Q ri=1.d0/r(1) t3=2.d0+t1*(e-vr(1)) t4=t2/(t3*r(1)**2)+vr(1)-e q0(1)=1.d0 q1(1)=0.d0 p0(1)=(q1(1)+q0(1)*ri)/t4 p1(1)=t3*q0(1)+p0(1)*ri ! extrapolate to the first four points p1(2:4)=p1(1) q1(2:4)=q1(1) nn=0 do ir=2,nr ri=1.d0/r(ir) t3=2.d0+t1*(e-vr(ir)) t4=t2/(t3*r(ir)**2)+vr(ir)-e ir0=ir-3 if (ir0 < 1) ir0=1 p1(ir)=poly3(r(ir0),p1(ir0),r(ir)) q1(ir)=poly3(r(ir0),q1(ir0),r(ir)) ! integrate to find wavefunction p0(ir)=poly4i(r(ir0),p1(ir0),r(ir))+p0(ir0) q0(ir)=poly4i(r(ir0),q1(ir0),r(ir))+q0(ir0) ! compute the derivatives p1(ir)=t3*q0(ir)+p0(ir)*ri q1(ir)=t4*p0(ir)-q0(ir)*ri ! integrate for correction p0(ir)=poly4i(r(ir0),p1(ir0),r(ir))+p0(ir0) q0(ir)=poly4i(r(ir0),q1(ir0),r(ir))+q0(ir0) ! compute the derivatives again p1(ir)=t3*q0(ir)+p0(ir)*ri q1(ir)=t4*p0(ir)-q0(ir)*ri ! check for overflow if ((abs(p0(ir)) > 1.d100).or.(abs(p1(ir)) > 1.d100).or. & (abs(q0(ir)) > 1.d100).or.(abs(q1(ir)) > 1.d100)) then p0(ir+1:nr)=p0(ir); p1(ir+1:nr)=p1(ir) q0(ir+1:nr)=q0(ir); q1(ir+1:nr)=q1(ir) return end if ! check for node if (p0(ir-1)*p0(ir) < 0.d0) nn=nn+1 end do return contains pure real(8) function poly3(xa,ya,x) implicit none ! arguments real(8), intent(in) :: xa(3),ya(3),x ! local variables real(8) x0,x1,x2,y0,y1,y2 real(8) c1,c2,t0,t1,t2 ! evaluate the polynomial coefficients x0=xa(1) x1=xa(2)-x0; x2=xa(3)-x0 y0=ya(1) y1=ya(2)-y0; y2=ya(3)-y0 t0=1.d0/(x1*x2*(x2-x1)) t1=x1*y2; t2=x2*y1 c1=x2*t2-x1*t1 c2=t1-t2 t1=x-x0 ! evaluate the polynomial poly3=y0+t0*t1*(c1+c2*t1) end function pure real(8) function poly4i(xa,ya,x) implicit none ! arguments real(8), intent(in) :: xa(4),ya(4),x ! local variables real(8) x0,x1,x2,x3,y0,y1,y2,y3 real(8) c1,c2,c3,t0,t1,t2,t3,t4,t5,t6 ! evaluate the polynomial coefficients x0=xa(1) x1=xa(2)-x0; x2=xa(3)-x0; x3=xa(4)-x0 y0=ya(1) y1=ya(2)-y0; y2=ya(3)-y0; y3=ya(4)-y0 t4=x1-x2; t5=x1-x3; t6=x2-x3 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=1.d0/(x2*t3*t4*t5*t6) t3=t3*y2 c3=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 c2=t1*(t5-t4)+t2*(t6-t5)+t3*(t4-t6) c1=t1*(x2*t4-x1*t5)+t2*(x3*t5-x2*t6)+t3*(x1*t6-x3*t4) t1=x-x0 ! integrate the polynomial poly4i=t1*(y0+t0*t1*(0.5d0*c1+t1*(0.3333333333333333333d0*c2+0.25d0*c3*t1))) end function end subroutine !EOC elk-10.4.5/src/PaxHeaders/writegclq.f900000644000000000000000000000013214760372376014561 xustar0030 mtime=1740764414.779361548 30 atime=1740764413.568355261 30 ctime=1740764414.779361548 elk-10.4.5/src/writegclq.f900000644002504400250440000000201214760372376017276 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writegclq ! !INTERFACE: subroutine writegclq ! !USES: use modmain ! !DESCRIPTION: ! Outputs the volume-averaged integral of $4\pi/q^2$ in the small ! parallelepiped around each discrete $q$-point to the file {\tt GCLQ.OUT}. ! These represent the regularised Coulomb Green's function in reciprocal ! space for small $q$. See the routine gengclq. ! ! !REVISION HISTORY: ! Created June 2005 (JKD) !EOP !BOC implicit none ! local variables integer iq real(8) t1 open(50,file='GCLQ'//trim(filext),form='FORMATTED',action='WRITE') write(50,'(I6," : nqpt; q-point, vql, gclq, 4π/q² below")') nqpt do iq=1,nqpt t1=vqc(1,iq)**2+vqc(2,iq)**2+vqc(3,iq)**2 if (t1 > 1.d-12) then t1=fourpi/t1 else t1=0.d0 end if write(50,'(I6,5G18.10)') iq,vql(:,iq),gclq(iq),t1 end do close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writegeom.f900000644000000000000000000000013214760372376014562 xustar0030 mtime=1740764414.781361558 30 atime=1740764413.570355271 30 ctime=1740764414.781361558 elk-10.4.5/src/writegeom.f900000644002504400250440000000346114760372376017310 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writegeom ! !INTERFACE: subroutine writegeom(fnum) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! fnum : file number for writing output (in,integer) ! !DESCRIPTION: ! Outputs the lattice vectors and atomic positions to file, in a format ! which may be then used directly in {\tt elk.in}. ! ! !REVISION HISTORY: ! Created January 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,ia,i real(8) v1(3),v2(3) write(fnum,*) write(fnum,'("scale")') write(fnum,'(" 1.0")') write(fnum,*) write(fnum,'("scale1")') write(fnum,'(" 1.0")') write(fnum,*) write(fnum,'("scale2")') write(fnum,'(" 1.0")') write(fnum,*) write(fnum,'("scale3")') write(fnum,'(" 1.0")') write(fnum,*) write(fnum,'("avec")') write(fnum,'(3G18.10)') avec(:,1) write(fnum,'(3G18.10)') avec(:,2) write(fnum,'(3G18.10)') avec(:,3) if (molecule) then write(fnum,*) write(fnum,'("molecule")') write(fnum,'(" ",L1)') molecule end if write(fnum,*) write(fnum,'("atoms")') write(fnum,'(I4,T40," : nspecies")') nspecies do is=1,nspecies write(fnum,'("''",A,"''",T40," : spfname")') trim(spfname(is)) write(fnum,'(I4,T40," : natoms; atpos, bfcmt below")') natoms(is) do ia=1,natoms(is) if (molecule) then ! map lattice coordinates to [-0.5,0.5) and write as Cartesian coordinates v1(:)=atposl(:,ia,is) do i=1,3 if (v1(i) > 0.5d0) v1(i)=v1(i)-1.d0 end do call r3mv(avec,v1,v2) else ! otherwise write lattice coordinates v2(:)=atposl(:,ia,is) end if write(fnum,'(3F14.8," ",3F12.8)') v2(:),bfcmt(:,ia,is) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/writemom.f900000644000000000000000000000013214760372376014423 xustar0030 mtime=1740764414.782361563 30 atime=1740764413.571355276 30 ctime=1740764414.782361563 elk-10.4.5/src/writemom.f900000644002504400250440000000152614760372376017151 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine writemom(fnum) use modmain implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,ia,ias write(fnum,*) write(fnum,'("Moments :")') write(fnum,'(" interstitial",T30,": ",3G18.10)') momir(1:ndmag) write(fnum,'(" muffin-tins")') do is=1,nspecies write(fnum,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(fnum,'(" atom ",I4,T30,": ",3G18.10)') ia,mommt(1:ndmag,ias) end do end do write(fnum,'(" total in muffin-tins",T30,": ",3G18.10)') mommttot(1:ndmag) write(fnum,'(" total moment",T30,": ",3G18.10)') momtot(1:ndmag) flush(fnum) end subroutine elk-10.4.5/src/PaxHeaders/gendmat.f900000644000000000000000000000013214760372376014177 xustar0030 mtime=1740764414.784361574 30 atime=1740764413.573355287 30 ctime=1740764414.784361574 elk-10.4.5/src/gendmat.f900000644002504400250440000000465414760372376016732 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendmat(tspndg,tlmdg,lmin,lmax,ld,dmat) use modmain use modmpi use modomp implicit none ! arguments logical, intent(in) :: tspndg,tlmdg integer, intent(in) :: lmin,lmax,ld complex(8), intent(out) :: dmat(ld,nspinor,ld,nspinor,natmtot) ! local variables integer ik,ispn integer nst,ist,jst integer ias,n,nthd real(8) wo ! automatic arrays integer idx(nstsv) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:,:),evecsv(:,:) complex(8), allocatable :: dmatk(:,:,:,:,:) ! zero the density matrix dmat(:,:,:,:,:)=0.d0 ! begin parallel loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(idx,apwalm,evecfv,evecsv,dmatk) & !$OMP PRIVATE(ispn,nst,ist,jst,ias,wo) & !$OMP NUM_THREADS(nthd) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) allocate(dmatk(ld,nspinor,ld,nspinor,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! find the matching coefficients do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! index to occupied states nst=0 do ist=1,nstsv if (abs(occsv(ist,ik)) < epsocc) cycle nst=nst+1 idx(nst)=ist end do ! begin loop over atoms and species do ias=1,natmtot call gendmatk(tspndg,tlmdg,lmin,lmax,ias,nst,idx,ngk(:,ik),apwalm,evecfv, & evecsv,ld,dmatk) do ist=1,nst jst=idx(ist) wo=occsv(jst,ik)*wkpt(ik) !$OMP CRITICAL(gendmat_) dmat(:,:,:,:,ias)=dmat(:,:,:,:,ias)+wo*dmatk(:,:,:,:,ist) !$OMP END CRITICAL(gendmat_) end do end do end do !$OMP END DO deallocate(apwalm,evecfv,evecsv,dmatk) !$OMP END PARALLEL call freethd(nthd) ! add density matrices from each process and redistribute if (np_mpi > 1) then n=((ld*nspinor)**2)*natmtot call mpi_allreduce(mpi_in_place,dmat,n,mpi_double_complex,mpi_sum,mpicom, & ierror) end if ! symmetrise the density matrix call symdmat(lmax,ld,dmat) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/curlrvf.f900000644000000000000000000000013214760372376014243 xustar0030 mtime=1740764414.785361579 30 atime=1740764413.574355292 30 ctime=1740764414.785361579 elk-10.4.5/src/curlrvf.f900000644002504400250440000000264514760372376016774 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine curlrvf(rvfmt,rvfir,curlmt,curlir) use modmain use modomp implicit none ! arguments real(8), intent(in) :: rvfmt(npmtmax,natmtot,3),rvfir(ngtot,3) real(8), intent(out) :: curlmt(npmtmax,natmtot,3),curlir(ngtot,3) ! local variables integer is,ias,np,i,nthd ! allocatable arrays real(8), allocatable :: grfmt(:,:,:,:),grfir(:,:,:) allocate(grfmt(npmtmax,natmtot,3,3),grfir(ngtot,3,3)) ! compute the gradients call holdthd(3,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(i,ias,is,np) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do i=1,3 call gradrf(rvfmt(:,:,i),rvfir(:,i),grfmt(:,:,:,i),grfir(:,:,i)) end do !$OMP END DO ! determine the muffin-tin and interstitial curl !$OMP SECTIONS !$OMP SECTION do ias=1,natmtot is=idxis(ias) np=npmt(is) curlmt(1:np,ias,1)=grfmt(1:np,ias,2,3)-grfmt(1:np,ias,3,2) curlmt(1:np,ias,2)=grfmt(1:np,ias,3,1)-grfmt(1:np,ias,1,3) curlmt(1:np,ias,3)=grfmt(1:np,ias,1,2)-grfmt(1:np,ias,2,1) end do !$OMP SECTION curlir(1:ngtot,1)=grfir(1:ngtot,2,3)-grfir(1:ngtot,3,2) curlir(1:ngtot,2)=grfir(1:ngtot,3,1)-grfir(1:ngtot,1,3) curlir(1:ngtot,3)=grfir(1:ngtot,1,2)-grfir(1:ngtot,2,1) !$OMP END SECTIONS !$OMP END PARALLEL call freethd(nthd) deallocate(grfmt,grfir) end subroutine elk-10.4.5/src/PaxHeaders/genzvclmt.f900000644000000000000000000000013214760372376014571 xustar0030 mtime=1740764414.786361584 30 atime=1740764413.576355302 30 ctime=1740764414.786361584 elk-10.4.5/src/genzvclmt.f900000644002504400250440000000171614760372376017320 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genzvclmt(nrmt_,nrmti_,ld1,rl,wpr,ld2,zrhomt,zvclmt) use modmain use modomp implicit none ! arguments integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies) integer, intent(in) :: ld1 real(8), intent(in) :: rl(ld1,-lmaxo-1:lmaxo+2,nspecies) real(8), intent(in) :: wpr(4,ld1,nspecies) integer, intent(in) :: ld2 complex(8), intent(in) :: zrhomt(ld2,natmtot) complex(8), intent(out) :: zvclmt(ld2,natmtot) ! local variables integer is,ias,nthd call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call zpotclmt(nrmt_(is),nrmti_(is),ld1,rl(:,:,is),wpr(:,:,is),zrhomt(:,ias), & zvclmt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/genjtot.f900000644000000000000000000000013214760372376014232 xustar0030 mtime=1740764414.788361595 30 atime=1740764413.577355308 30 ctime=1740764414.788361595 elk-10.4.5/src/genjtot.f900000644002504400250440000000074214760372376016757 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genjtot use modmain implicit none ! local variables integer i ! external functions real(8), external :: rfint if (.not.tjr) return ! compute the total current in the unit cell do i=1,3 jtot(i)=rfint(jrmt(:,:,i),jrir(:,i)) end do ! total current magnitude jtotm=norm2(jtot(1:3)) end subroutine elk-10.4.5/src/PaxHeaders/symvec.f900000644000000000000000000000012614760372376014071 xustar0028 mtime=1740764414.7893616 30 atime=1740764413.579355318 28 ctime=1740764414.7893616 elk-10.4.5/src/symvec.f900000644002504400250440000000105614760372376016612 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine symvec(vc) use modmain implicit none ! arguments real(8), intent(inout) :: vc(3) ! local variables integer isym,lspl real(8) vs(3),v(3),t1 ! make symmetric average vs(1:3)=0.d0 do isym=1,nsymcrys lspl=lsplsymc(isym) call r3mv(symlatc(:,:,lspl),vc,v) vs(1:3)=vs(1:3)+v(1:3) end do ! normalise t1=1.d0/dble(nsymcrys) vc(1:3)=t1*vs(1:3) end subroutine elk-10.4.5/src/PaxHeaders/checkwrite.f900000644000000000000000000000013214760372376014710 xustar0030 mtime=1740764414.790361605 30 atime=1740764413.580355323 30 ctime=1740764414.790361605 elk-10.4.5/src/checkwrite.f900000644002504400250440000000074514760372376017440 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine checkwrite(twrite) use modmain use moddelf implicit none ! arguments logical, intent(out) :: twrite ! check for WRITE file inquire(file='WRITE',exist=twrite) if (twrite) then write(*,'("Info(checkwrite): WRITE file exists")') ! delete the WRITE file call delfile('WRITE') end if end subroutine elk-10.4.5/src/PaxHeaders/genjprk.f900000644000000000000000000000013014760372376014216 xustar0029 mtime=1740764414.79136161 30 atime=1740764413.582355334 29 ctime=1740764414.79136161 elk-10.4.5/src/genjprk.f900000644002504400250440000000720714760372376016750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genjprk(ik,lock) use modmain use modomp implicit none ! arguments integer, intent(in) :: ik integer(omp_lock_kind), intent(inout) :: lock(natmtot) ! local variables integer ispn,jspn,nst,ist,jst integer is,ia,ias,nrc,nrci,npc integer igk,ifg,i real(8) wo ! automatic arrays integer idx(nstsv) real(8) rfmt(npcmtmax) complex(8) gwfmt(npcmtmax,3),zfmt1(npcmtmax),zfmt2(npcmtmax) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:) complex(8), allocatable :: zfft1(:),zfft2(:) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) ! find the matching coefficients do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! count and index the occupied states nst=0 do ist=1,nstsv if (abs(occsv(ist,ik)) < epsocc) cycle nst=nst+1 idx(nst)=ist end do ! calculate the second-variational wavefunctions for occupied states allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfgk(ngkmax,nspinor,nst)) call genwfsv(.true.,.true.,nst,idx,ngdgc,igfc,ngk(:,ik),igkig(:,:,ik),apwalm, & evecfv,evecsv,wfmt,ngkmax,wfgk) deallocate(apwalm,evecfv,evecsv) !-------------------------------------------------! ! muffin-tin paramagnetic current density ! !-------------------------------------------------! do ist=1,nst jst=idx(ist) wo=wkpt(ik)*occsv(jst,ik) do ispn=1,nspinor do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) ! compute the gradient of the wavefunction call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is), & wfmt(:,ias,ispn,ist),npcmtmax,gwfmt) ! convert wavefunction to spherical coordinates and conjugate call zbsht(nrc,nrci,wfmt(:,ias,ispn,ist),zfmt1) zfmt1(1:npc)=conjg(zfmt1(1:npc)) do i=1,3 ! convert wavefunction gradient to spherical coordinates call zbsht(nrc,nrci,gwfmt(:,i),zfmt2) ! compute the partial current density rfmt(1:npc)=aimag(zfmt1(1:npc)*zfmt2(1:npc)) call omp_set_lock(lock(ias)) jrmt(1:npc,ias,i)=jrmt(1:npc,ias,i)+wo*rfmt(1:npc) call omp_unset_lock(lock(ias)) end do end do end do end do end do deallocate(wfmt) !---------------------------------------------------! ! interstitial paramagnetic current density ! !---------------------------------------------------! allocate(zfft1(ngtc),zfft2(ngtc)) do ist=1,nst jst=idx(ist) wo=wkpt(ik)*occsv(jst,ik)/omega do ispn=1,nspinor jspn=jspnfv(ispn) ! Fourier transform to real-space and conjugate zfft1(1:ngtc)=0.d0 do igk=1,ngk(jspn,ik) ifg=igfc(igkig(igk,jspn,ik)) zfft1(ifg)=wfgk(igk,ispn,ist) end do call zfftifc(3,ngdgc,1,zfft1) zfft1(1:ngtc)=conjg(zfft1(1:ngtc)) do i=1,3 ! compute the gradient of the wavefunction zfft2(1:ngtc)=0.d0 do igk=1,ngk(jspn,ik) ifg=igfc(igkig(igk,jspn,ik)) zfft2(ifg)=vgkc(i,igk,jspn,ik)*zi*wfgk(igk,ispn,ist) end do call zfftifc(3,ngdgc,1,zfft2) !$OMP CRITICAL(currentk_) jrir(1:ngtc,i)=jrir(1:ngtc,i)+wo*aimag(zfft1(1:ngtc)*zfft2(1:ngtc)) !$OMP END CRITICAL(currentk_) end do end do end do deallocate(wfgk,zfft1,zfft2) end subroutine elk-10.4.5/src/PaxHeaders/proj2d.f900000644000000000000000000000013214760372376013760 xustar0030 mtime=1740764414.792361615 30 atime=1740764413.584355344 30 ctime=1740764414.792361615 elk-10.4.5/src/proj2d.f900000644002504400250440000000254214760372376016505 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine proj2d(np,fp) use modmain implicit none ! arguments integer, intent(in) :: np real(8), intent(inout) :: fp(np,3) ! local variables integer i real(8) vl1(3),vl2(3),t1,t2,t3 real(8) vc1(3),vc2(3),vc3(3),vc4(3) ! determine the 2D plotting plane vectors in Cartesian coordinates vl1(:)=vclp2d(:,1)-vclp2d(:,0) vl2(:)=vclp2d(:,2)-vclp2d(:,0) call r3mv(avec,vl1,vc1) call r3mv(avec,vl2,vc2) ! the z axis is orthogonal to the plotting plane vectors call r3cross(vc1,vc2,vc3) t1=sqrt(vc1(1)**2+vc1(2)**2+vc1(3)**2) t2=sqrt(vc2(1)**2+vc2(2)**2+vc2(3)**2) t3=sqrt(vc3(1)**2+vc3(2)**2+vc3(3)**2) if ((t1 < epslat).or.(t2 < epslat).or.(t3 < epslat)) then write(*,*) write(*,'("Error(proj2d): degenerate 2D plotting directions")') write(*,*) stop end if ! normalise the x and z axes vc1(:)=vc1(:)/t1 vc3(:)=vc3(:)/t3 ! create new y axis orthogonal to x and z axes call r3cross(vc3,vc1,vc2) t1=sqrt(vc2(1)**2+vc2(2)**2+vc2(3)**2) vc2(:)=vc2(:)/t1 ! project the vector function onto the orthogonalised plotting plane axes do i=1,np vc4(:)=fp(i,:) fp(i,1)=dot_product(vc4(:),vc1(:)) fp(i,2)=dot_product(vc4(:),vc2(:)) fp(i,3)=dot_product(vc4(:),vc3(:)) end do end subroutine elk-10.4.5/src/PaxHeaders/genidxbse.f900000644000000000000000000000013214760372376014530 xustar0030 mtime=1740764414.794361626 30 atime=1740764413.585355349 30 ctime=1740764414.794361626 elk-10.4.5/src/genidxbse.f900000644002504400250440000000755414760372376017265 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genidxbse use modmain implicit none integer ik,jk,a,ntop integer ist,jst,i,j,k ! automatic arrays integer idx(nstsv) ! check if the BSE extra valence or conduction states are in range do i=1,nvxbse ist=istxbse(i) if ((ist < 1).or.(ist > nstsv)) then write(*,*) write(*,'("Error(genidxbse): extra valence state out of range : ",I8)') ist write(*,*) stop end if end do do j=1,ncxbse jst=jstxbse(j) if ((jst < 1).or.(jst > nstsv)) then write(*,*) write(*,'("Error(genidxbse): extra conduction state out of range : ",I8)') & jst write(*,*) stop end if end do ! number of valence states for transitions nvbse=nvbse0+nvxbse ! number of conduction states for transitions ncbse=ncbse0+ncxbse if ((nvbse < 1).or.(ncbse < 1)) then write(*,*) write(*,'("Error(genidxbse): invalid number of valence or conduction & &transition states : ",2I8)') nvbse,ncbse write(*,*) stop end if ! total number of transitions nvcbse=nvbse*ncbse ! block size in BSE matrix nbbse=nvcbse*nkptnr ! BSE matrix size if (bsefull) then nmbse=2*nbbse else nmbse=nbbse end if ! allocate global BSE index arrays if (allocated(istbse)) deallocate(istbse) allocate(istbse(nvbse,nkptnr)) if (allocated(jstbse)) deallocate(jstbse) allocate(jstbse(ncbse,nkptnr)) if (allocated(ijkbse)) deallocate(ijkbse) allocate(ijkbse(nvbse,ncbse,nkptnr)) a=0 ! loop over non-reduced k-points do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! index for sorting the eigenvalues into ascending order call sortidx(nstsv,evalsv(:,jk),idx) ! find the topmost occupied band ntop=nstsv do ist=nstsv,1,-1 if (evalsv(idx(ist),jk) < efermi) then ntop=ist exit end if end do if ((ntop-nvbse0+1) < 1) then write(*,*) write(*,'("Error(genidxbse): not enough valence states, reduce nvbse")') write(*,*) stop end if if ((ntop+ncbse0) > nstsv) then write(*,*) write(*,'("Error(genidxbse): not enough conduction states")') write(*,'(" reduce ncbse or increase nempty")') write(*,*) stop end if ! index from BSE valence states to second-variational state numbers do i=1,nvbse0 istbse(i,ik)=idx(ntop-nvbse0+i) end do ! index from BSE conduction states to second-variational state numbers do j=1,ncbse0 jstbse(j,ik)=idx(ntop+j) end do ! add extra states to the list do i=1,nvxbse ist=istxbse(i) if (evalsv(ist,jk) > efermi) then write(*,*) write(*,'("Error(genidxbse): extra valence state above Fermi energy : ",& &I6)') ist write(*,'(" for k-point ",I8)') jk write(*,*) stop end if do k=1,nvbse0+i-1 if (ist == istbse(k,ik)) then write(*,*) write(*,'("Error(genidxbse): redundant extra valence state : ",I6)') ist write(*,'(" for k-point ",I8)') jk write(*,*) stop end if end do istbse(nvbse0+i,ik)=ist end do do j=1,ncxbse jst=jstxbse(j) if (evalsv(jst,jk) < efermi) then write(*,*) write(*,'("Error(genidxbse): extra conduction state below Fermi & &energy : ",I6)') jst write(*,'(" for k-point ",I8)') jk write(*,*) stop end if do k=1,ncbse0+j-1 if (jst == jstbse(k,ik)) then write(*,*) write(*,'("Error(genidxbse): redundant extra conduction state : ",& &I6)') jst write(*,'(" for k-point ",I8)') jk write(*,*) stop end if end do jstbse(ncbse0+j,ik)=jst end do ! index from BSE valence-conduction pair and k-point to location in BSE matrix do i=1,nvbse do j=1,ncbse a=a+1 ijkbse(i,j,ik)=a end do end do ! end loop over non-reduced k-points end do end subroutine elk-10.4.5/src/PaxHeaders/symrvfir.f900000644000000000000000000000013214760372376014441 xustar0030 mtime=1740764414.795361631 30 atime=1740764413.587355359 30 ctime=1740764414.795361631 elk-10.4.5/src/symrvfir.f900000644002504400250440000001075014760372376017166 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: symrvfir ! !INTERFACE: subroutine symrvfir(tspin,tnc,ngridg_,ngtot_,ngvec_,nfgrz_,igfft_,igrzf_,ld, & rvfir) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! tspin : .true. if spin rotations should be used (in,logical) ! tnc : .true. if the vector field is non-collinear, otherwise it is ! collinear along the z-axis (in,logical) ! ngridg_ : G-vector grid sizes (in,integer(3)) ! ngtot_ : total number of G-vectors (in,integer) ! ngvec_ : number of G-vectors within cut-off (in,integer) ! nfgrz_ : number of FFT elements for real-complex transforms (in,integer) ! igfft_ : map from G-vector index to FFT array (in,integer(ngvec_)) ! igrzf_ : map from real-complex FFT index to G-point index ! (in,integer(nfgrz_)) ! ld : leading dimension (in,integer) ! rvfir : real interstitial vector function (inout,real(ld,*)) ! !DESCRIPTION: ! Symmetrises a real interstitial vector function. See routines {\tt symrvf} ! and {\tt symrfir} for details. ! ! !REVISION HISTORY: ! Created July 2007 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tspin,tnc integer, intent(in) :: ngridg_(3),ngtot_,ngvec_,nfgrz_ integer, intent(in) :: igfft_(ngvec_),igrzf_(nfgrz_),ld real(8), intent(inout) :: rvfir(ld,*) ! local variables logical tv0 integer isym,lspl,lspn,sym(3,3) integer nd,ig,jg,ifg,jfg integer i1,i2,i3,j1,j2,j3,i real(8) sc(3,3),v1,v2,v3,t1 complex(8) z0,z1,z2,z3 ! allocatable arrays complex(8), allocatable :: zfft1(:,:),zfft2(:,:) ! dimension of the vector field if (tnc) then nd=3 else nd=1 end if allocate(zfft1(ngtot_,nd),zfft2(nfgrz_,nd)) ! Fourier transform vector function to G-space do i=1,nd zfft1(1:ngtot_,i)=rvfir(1:ngtot_,i) call zfftifc(3,ngridg_,-1,zfft1(:,i)) end do zfft2(1:nfgrz_,1:nd)=0.d0 ! loop over crystal symmetries do isym=1,nsymcrys ! zero translation vector flag tv0=tv0symc(isym) ! translation vector in Cartesian coordinates if (.not.tv0) then v1=vtcsymc(1,isym) v2=vtcsymc(2,isym) v3=vtcsymc(3,isym) end if ! index to spatial rotation lattice symmetry lspl=lsplsymc(isym) sym(1:3,1:3)=symlat(1:3,1:3,lspl) if (tspin) then ! global spin proper rotation in Cartesian coordinates lspn=lspnsymc(isym) sc(1:3,1:3)=symlatd(lspn)*symlatc(1:3,1:3,lspn) else ! set spin rotation equal to spatial rotation lspn=lspl sc(1:3,1:3)=symlatc(1:3,1:3,lspl) end if do ifg=1,nfgrz_ ig=igrzf_(ifg) if (ig > ngvec_) cycle ! multiply the transpose of the inverse symmetry matrix with the G-vector if (lspl == 1) then jg=ig else i1=ivg(1,ig); i2=ivg(2,ig); i3=ivg(3,ig) j1=sym(1,1)*i1+sym(2,1)*i2+sym(3,1)*i3 j2=sym(1,2)*i1+sym(2,2)*i2+sym(3,2)*i3 j3=sym(1,3)*i1+sym(2,3)*i2+sym(3,3)*i3 jg=ivgig(j1,j2,j3) end if jfg=igfft_(jg) ! translation, spatial rotation and global spin rotation if (tv0) then ! zero translation vector if (lspn == 1) then ! global spin symmetry is the identity zfft2(ifg,1:nd)=zfft2(ifg,1:nd)+zfft1(jfg,1:nd) else if (tnc) then ! non-collinear case z1=zfft1(jfg,1); z2=zfft1(jfg,2); z3=zfft1(jfg,3) zfft2(ifg,1)=zfft2(ifg,1)+sc(1,1)*z1+sc(1,2)*z2+sc(1,3)*z3 zfft2(ifg,2)=zfft2(ifg,2)+sc(2,1)*z1+sc(2,2)*z2+sc(2,3)*z3 zfft2(ifg,3)=zfft2(ifg,3)+sc(3,1)*z1+sc(3,2)*z2+sc(3,3)*z3 else ! collinear case zfft2(ifg,1)=zfft2(ifg,1)+sc(3,3)*zfft1(jfg,1) end if end if else ! complex phase factor for translation t1=vgc(1,jg)*v1+vgc(2,jg)*v2+vgc(3,jg)*v3 z0=cmplx(cos(t1),-sin(t1),8) if (lspn == 1) then zfft2(ifg,1:nd)=zfft2(ifg,1:nd)+z0*zfft1(jfg,1:nd) else if (tnc) then z1=zfft1(jfg,1); z2=zfft1(jfg,2); z3=zfft1(jfg,3) zfft2(ifg,1)=zfft2(ifg,1)+z0*(sc(1,1)*z1+sc(1,2)*z2+sc(1,3)*z3) zfft2(ifg,2)=zfft2(ifg,2)+z0*(sc(2,1)*z1+sc(2,2)*z2+sc(2,3)*z3) zfft2(ifg,3)=zfft2(ifg,3)+z0*(sc(3,1)*z1+sc(3,2)*z2+sc(3,3)*z3) else zfft2(ifg,1)=zfft2(ifg,1)+sc(3,3)*z0*zfft1(jfg,1) end if end if end if end do end do ! Fourier transform to real-space and normalise t1=1.d0/dble(nsymcrys) do i=1,nd call rzfftifc(3,ngridg_,1,rvfir(:,i),zfft2(:,i)) rvfir(1:ngtot_,i)=t1*rvfir(1:ngtot_,i) end do deallocate(zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genjpr.f900000644000000000000000000000013114760372376014044 xustar0030 mtime=1740764414.796361636 29 atime=1740764413.58935537 30 ctime=1740764414.796361636 elk-10.4.5/src/genjpr.f900000644002504400250440000000445014760372376016572 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genjpr use modmain use modmpi use modomp implicit none ! local variables integer ik,is,ias,n,i integer nrc,nrci,nthd ! automatic arrays integer(omp_lock_kind) lock(natmtot) ! set the current density to zero do i=1,3 do ias=1,natmtot is=idxis(ias) jrmt(1:npcmt(is),ias,i)=0.d0 end do end do jrir(1:ngtc,1:3)=0.d0 ! current density cannot be computed if wavefunctions do not exist if (iscl < 1) return ! initialise the OpenMP locks do ias=1,natmtot call omp_init_lock(lock(ias)) end do call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call genjprk(ik,lock) end do !$OMP END PARALLEL DO call freethd(nthd) ! destroy the OpenMP locks do ias=1,natmtot call omp_destroy_lock(lock(ias)) end do ! convert muffin-tin current density to spherical harmonics call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is,nrc,nrci,i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) do i=1,3 call rfshtip(nrc,nrci,jrmt(:,ias,i)) end do end do !$OMP END PARALLEL DO call freethd(nthd) ! symmetrise the current density call symrvf(.false.,.true.,nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc, & igrzfc,npmtmax,jrmt,ngtot,jrir) ! convert muffin-tin and interstitial current density from coarse to fine grids call holdthd(6,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do i=1,3 call rfmtctof(jrmt(:,:,i)) end do !$OMP END DO NOWAIT !$OMP DO SCHEDULE(DYNAMIC) do i=1,3 call rfirctof(jrir(:,i),jrir(:,i)) end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) ! add current densities from each process and redistribute if (np_mpi > 1) then n=npmtmax*natmtot*3 call mpi_allreduce(mpi_in_place,jrmt,n,mpi_double_precision,mpi_sum,mpicom, & ierror) n=ngtot*3 call mpi_allreduce(mpi_in_place,jrir,n,mpi_double_precision,mpi_sum,mpicom, & ierror) end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/eveqnfvr.f900000644000000000000000000000013214760372376014414 xustar0030 mtime=1740764414.797361641 30 atime=1740764413.590355375 30 ctime=1740764414.797361641 elk-10.4.5/src/eveqnfvr.f900000644002504400250440000002011614760372376017136 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: eveqnfvr ! !INTERFACE: subroutine eveqnfvr(nmatp,ngp,vpc,h_,o_,evalfv,evecfv) ! !USES: use modmain use modomp use, intrinsic :: iso_c_binding ! !INPUT/OUTPUT PARAMETERS: ! nmatp : order of overlap and Hamiltonian matrices (in,integer) ! ngp : number of G+p-vectors (in,integer) ! vpc : p-vector in Cartesian coordinates (in,real(3)) ! h,o : Hamiltonian and overlap matrices in upper triangular form ! (in,complex(*)) ! evalfv : first-variational eigenvalues (out,real(nstfv)) ! evecfv : first-variational eigenvectors (out,complex(nmatmax,nstfv)) ! !DESCRIPTION: ! This routine solves the first-variational eigenvalue equation for the ! special case when inversion symmetry is present. In this case the ! Hamiltonian and overlap matrices can be made real by using appropriate ! linear combinations of the local-orbitals for atoms related by inversion ! symmetry. These are derived from the effect of parity and complex ! conjugation on the spherical harmonics: $P Y_{lm}=(-1)^l Y_{lm}$ and ! $(Y_{lm})^*=(-1)^m Y_{l-m}$. ! ! !REVISION HISTORY: ! Created May 2011 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nmatp,ngp real(8), intent(in) :: vpc(3) real(8), target :: h_(*),o_(*) real(8), intent(out) :: evalfv(nstfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv) ! local variables integer is,ia,ja,jas,ilo integer n2,i,j,k,l,m integer i1,i2,j1,j2 integer k1,k2,k3,k4 integer l1,l2,m1,m2 integer info,nthd,nts real(8) v(3),vl,vu real(8) s1,t1,t2,t3,t4 real(8) ts0,ts1 complex(8) z1 ! automatic arrays logical tr(nlotot),tp(nlotot) integer idx(nlotot),s(nlotot) integer iwork(5*nmatp),ifail(nmatp) real(8) w(nmatp) complex(8) zp(nlotot) ! allocatable arrays and pointers real(8), allocatable :: rh(:) real(8), pointer, contiguous :: ro(:),rv(:,:) complex(8), pointer, contiguous :: h(:),o(:) call timesec(ts0) ! reuse already allocated memory n2=nmatp**2 call c_f_pointer(c_loc(h_),h,shape=[n2]) call c_f_pointer(c_loc(o_),o,shape=[n2]) call c_f_pointer(c_loc(h_),ro,shape=[n2]) call c_f_pointer(c_loc(h_(n2+1)),rv,shape=[nmatp,nstfv]) tp(1:nlotot)=.false. i=0 do is=1,nspecies do ia=1,natoms(is) ! symmetry equivalent atom, mapped with inversion ja=ieqatom(ia,is,2) jas=idxas(ja,is) ! residual phase factor v(1:3)=atposc(1:3,ia,is)+atposc(1:3,ja,is) t1=0.5d0*(vpc(1)*v(1)+vpc(2)*v(2)+vpc(3)*v(3)) z1=cmplx(cos(t1),sin(t1),8) do ilo=1,nlorb(is) l=lorbl(ilo,is) do m=-l,l i=i+1 ! index to conjugate local-orbital in symmetry equivalent atom idx(i)=idxlo(l*(l+1)-m+1,ilo,jas) if (ia /= ja) then ! sign of parity and conjugation operators if (mod(l+m,2) == 0) then s(i)=1 else s(i)=-1 end if if (ia < ja) then ! if ia < ja use the real part of the sum of matrix elements tr(i)=.true. else if (ia > ja) then ! if ia > ja use the imaginary part of the difference of matrix elements s(i)=-s(i) tr(i)=.false. end if else ! if ia = ja then use real function when l even and imaginary when l is odd if (mod(m,2) == 0) then s(i)=1 else s(i)=-1 end if ! new function should be real if symmetric or imaginary if antisymmetric if (mod(l,2) == 0) then ! l even if (m >= 0) then tr(i)=.true. else s(i)=-s(i) tr(i)=.false. end if else ! l odd if (m >= 0) then tr(i)=.false. else s(i)=-s(i) tr(i)=.true. end if end if end if ! phase factors if required if (abs(t1) > 1.d-8) then zp(i)=z1 tp(i)=.true. end if end do end do end do end do !---------------------------------! ! real Hamiltonian matrix ! !---------------------------------! allocate(rh(n2)) ! ⟨APW|H|APW⟩ do j=1,ngp k=(j-1)*nmatp+1 rh(k:k+j-1)=dble(h(k:k+j-1)) end do ! ⟨APW|H|lo⟩ do m1=1,nlotot j1=(ngp+m1-1)*nmatp j2=(ngp+idx(m1)-1)*nmatp z1=zp(m1); s1=s(m1) if (tp(m1)) then if (tr(m1)) then rh(j1+1:j1+ngp)=dble(h(j1+1:j1+ngp)*z1)+s1*dble(h(j2+1:j2+ngp)*z1) else rh(j1+1:j1+ngp)=aimag(h(j1+1:j1+ngp)*z1)+s1*aimag(h(j2+1:j2+ngp)*z1) end if else if (tr(m1)) then rh(j1+1:j1+ngp)=dble(h(j1+1:j1+ngp))+s1*dble(h(j2+1:j2+ngp)) else rh(j1+1:j1+ngp)=aimag(h(j1+1:j1+ngp))+s1*aimag(h(j2+1:j2+ngp)) end if end if end do ! ⟨lo|H|lo⟩ do m1=1,nlotot m2=idx(m1) do l1=1,m1 l2=idx(l1) k1=map(l1,m1); k2=map(l1,m2); k3=map(l2,m1); k4=map(l2,m2) if ((tr(l1).and.tr(m1)).or.((.not.tr(l1)).and.(.not.tr(m1)))) then rh(k1)=dble(h(k1))+s(m1)*dble(h(k2))+s(l1)*(dble(h(k3))+s(m1)*dble(h(k4))) else t2=aimag(h(k2)) if (l1 > m2) t2=-t2 t3=aimag(h(k3)) if (l2 > m1) t3=-t3 t4=aimag(h(k4)) if (l2 > m2) t4=-t4 rh(k1)=aimag(h(k1))+s(m1)*t2+s(l1)*(t3+s(m1)*t4) if (.not.tr(l1)) rh(k1)=-rh(k1) end if end do end do !-----------------------------! ! real overlap matrix ! !-----------------------------! ! ⟨APW|O|APW⟩ do j=1,ngp k=(j-1)*nmatp+1 ro(k:k+j-1)=dble(o(k:k+j-1)) end do ! ⟨APW|O|lo⟩ do m1=1,nlotot j1=(ngp+m1-1)*nmatp j2=(ngp+idx(m1)-1)*nmatp z1=zp(m1); s1=s(m1) if (tp(m1)) then if (tr(m1)) then ro(j1+1:j1+ngp)=dble(o(j1+1:j1+ngp)*z1)+s1*dble(o(j2+1:j2+ngp)*z1) else ro(j1+1:j1+ngp)=aimag(o(j1+1:j1+ngp)*z1)+s1*aimag(o(j2+1:j2+ngp)*z1) end if else if (tr(m1)) then ro(j1+1:j1+ngp)=dble(o(j1+1:j1+ngp))+s1*dble(o(j2+1:j2+ngp)) else ro(j1+1:j1+ngp)=aimag(o(j1+1:j1+ngp))+s1*aimag(o(j2+1:j2+ngp)) end if end if end do ! ⟨lo|O|lo⟩ do m1=1,nlotot m2=idx(m1) do l1=1,m1 l2=idx(l1) k1=map(l1,m1); k2=map(l1,m2); k3=map(l2,m1); k4=map(l2,m2) if ((tr(l1).and.tr(m1)).or.((.not.tr(l1)).and.(.not.tr(m1)))) then ro(k1)=dble(o(k1))+s(m1)*dble(o(k2))+s(l1)*(dble(o(k3))+s(m1)*dble(o(k4))) else t2=aimag(o(k2)) if (l1 > m2) t2=-t2 t3=aimag(o(k3)) if (l2 > m1) t3=-t3 t4=aimag(o(k4)) if (l2 > m2) t4=-t4 ro(k1)=aimag(o(k1))+s(m1)*t2+s(l1)*(t3+s(m1)*t4) if (.not.tr(l1)) ro(k1)=-ro(k1) end if end do end do ! solve the generalised eigenvalue problem for real symmetric matrices ! enable MKL parallelism call holdthd(maxthdmkl,nthd) nts=mkl_set_num_threads_local(nthd) ! diagonalise the matrix (use o_ as the work array) call dsygvx(1,'V','I','U',nmatp,rh,nmatp,ro,nmatp,vl,vu,1,nstfv,evaltol,m,w, & rv,nmatp,o_,n2,iwork,ifail,info) nts=mkl_set_num_threads_local(0) call freethd(nthd) if (info /= 0) then write(*,*) write(*,'("Error(eveqnfvr): diagonalisation failed")') write(*,'(" DSYGVX returned INFO = ",I8)') info if (info > nmatp) then i=info-nmatp write(*,'(" The leading minor of the overlap matrix of order ",I8)') i write(*,'(" is not positive definite")') write(*,'(" Order of overlap matrix : ",I8)') nmatp end if write(*,*) stop end if evalfv(1:nstfv)=w(1:nstfv) ! reconstruct the complex eigenvectors do j=1,nstfv evecfv(1:ngp,j)=rv(1:ngp,j) evecfv(ngp+1:nmatp,j)=0.d0 do l1=1,nlotot i1=ngp+l1 i2=ngp+idx(l1) t1=rv(i1,j) if (tr(l1)) then evecfv(i1,j)=evecfv(i1,j)+t1 evecfv(i2,j)=evecfv(i2,j)+s(l1)*t1 else evecfv(i1,j)%im=evecfv(i1,j)%im-t1 evecfv(i2,j)%im=evecfv(i2,j)%im-s(l1)*t1 end if end do do l1=1,nlotot if (tp(l1)) then i1=ngp+l1 evecfv(i1,j)=evecfv(i1,j)*zp(l1) end if end do end do deallocate(rh) call timesec(ts1) !$OMP ATOMIC timefv=timefv+ts1-ts0 contains elemental integer function map(i,j) implicit none ! arguments integer, intent(in) :: i,j ! map from local-orbital indices to position in matrix if (i <= j) then map=ngp+i+(ngp+j-1)*nmatp else map=ngp+j+(ngp+i-1)*nmatp end if end function end subroutine !EOC elk-10.4.5/src/PaxHeaders/gentau.f900000644000000000000000000000013214760372376014043 xustar0030 mtime=1740764414.799361652 30 atime=1740764413.592355386 30 ctime=1740764414.799361652 elk-10.4.5/src/gentau.f900000644002504400250440000000712414760372376016571 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gentau use modmain use modmpi use modomp implicit none ! local variables integer ik,ispn,is,ias integer np,npi,npc,n,nthd ! automatic arrays integer(omp_lock_kind) lock(natmtot) ! allocatable arrays real(8), allocatable :: rfmt(:,:),rfir(:) real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) ! tau cannot be computed if wavefunctions do not exist if (iscl < 1) then taumt(:,:,:)=0.d0 tauir(:,:)=0.d0 return end if ! set the kinetic energy density to zero on the coarse grids do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) taumt(1:npcmt(is),ias,ispn)=0.d0 end do end do tauir(1:ngtc,1:nspinor)=0.d0 ! initialise the OpenMP locks do ias=1,natmtot call omp_init_lock(lock(ias)) end do call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call gentauk(ik,lock) end do !$OMP END PARALLEL DO call freethd(nthd) ! destroy the OpenMP locks do ias=1,natmtot call omp_destroy_lock(lock(ias)) end do ! convert taumt to spherical harmonics do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) call rfshtip(nrcmt(is),nrcmti(is),taumt(:,ias,ispn)) end do end do allocate(rfmt(npcmtmax,natmtot)) ! symmetrise tau if (spinpol) then ! spin-polarised case: convert to scalar-vector form allocate(rvfmt(npcmtmax,natmtot,ndmag)) allocate(rvfir(ngtc,ndmag),rfir(ngtc)) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) rfmt(1:npc,ias)=taumt(1:npc,ias,1)+taumt(1:npc,ias,2) rvfmt(1:npc,ias,1:ndmag-1)=0.d0 rvfmt(1:npc,ias,ndmag)=taumt(1:npc,ias,1)-taumt(1:npc,ias,2) end do rfir(1:ngtc)=tauir(1:ngtc,1)+tauir(1:ngtc,2) rvfir(1:ngtc,1:ndmag-1)=0.d0 rvfir(1:ngtc,ndmag)=tauir(1:ngtc,1)-tauir(1:ngtc,2) call symrf(nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc,igrzfc,npcmtmax, & rfmt,rfir) call symrvf(.true.,ncmag,nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc, & igrzfc,npcmtmax,rvfmt,ngtc,rvfir) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) taumt(1:npc,ias,1)=0.5d0*(rfmt(1:npc,ias)+rvfmt(1:npc,ias,ndmag)) taumt(1:npc,ias,2)=0.5d0*(rfmt(1:npc,ias)-rvfmt(1:npc,ias,ndmag)) end do tauir(1:ngtc,1)=0.5d0*(rfir(1:ngtc)+rvfir(1:ngtc,ndmag)) tauir(1:ngtc,2)=0.5d0*(rfir(1:ngtc)-rvfir(1:ngtc,ndmag)) deallocate(rvfmt,rvfir,rfir) else ! spin-unpolarised case call symrf(nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc,igrzfc,npmtmax, & taumt,tauir) end if ! convert muffin-tin tau from coarse to fine radial mesh do ispn=1,nspinor call rfmtctof(taumt(:,:,ispn)) end do ! convert interstitial tau from coarse to fine grid do ispn=1,nspinor call rfirctof(tauir(:,ispn),tauir(:,ispn)) end do ! add tau from each process and redistribute if (np_mpi > 1) then n=npmtmax*natmtot*nspinor call mpi_allreduce(mpi_in_place,taumt,n,mpi_double_precision,mpi_sum,mpicom, & ierror) n=ngtot*nspinor call mpi_allreduce(mpi_in_place,tauir,n,mpi_double_precision,mpi_sum,mpicom, & ierror) end if ! generate the core kinetic energy density call gentaucr do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) np=npmt(is) npi=npmti(is) ! add the core contribution taumt(1:np,ias,ispn)=taumt(1:np,ias,ispn)+taucr(1:np,ias,ispn) ! improve stability by smoothing tau call rfmtsm(msmgmt,nrmt(is),nrmti(is),taumt(:,ias,ispn)) end do end do deallocate(rfmt) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/genjlgpr.f900000644000000000000000000000013214760372376014370 xustar0030 mtime=1740764414.800361657 30 atime=1740764413.594355396 30 ctime=1740764414.800361657 elk-10.4.5/src/genjlgpr.f900000644002504400250440000000214614760372376017115 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genjlgpr(ngp,gpc,jlgpr) use modmain use modomp implicit none ! arguments integer, intent(in) :: ngp real(8), intent(in) :: gpc(ngp) real(8), intent(out) :: jlgpr(njcmax,nspecies,ngp) ! local variables integer ig,is,n,i,nthd integer nrc,nrci,irc real(8) t1,t2 ! generate spherical Bessel functions on the coarse radial mesh over all species call holdthd(ngp,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(t1,t2,is,nrc) & !$OMP PRIVATE(nrci,n,i,irc) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ig=1,ngp t1=gpc(ig) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) n=lmaxi+1 i=1 do irc=1,nrci t2=t1*rcmt(irc,is) call sbessel(lmaxi,t2,jlgpr(i,is,ig)) i=i+n end do n=lmaxo+1 do irc=nrci+1,nrc t2=t1*rcmt(irc,is) call sbessel(lmaxo,t2,jlgpr(i,is,ig)) i=i+n end do end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/writestrain.f900000644000000000000000000000013214760372376015133 xustar0030 mtime=1740764414.801361662 30 atime=1740764413.595355401 30 ctime=1740764414.801361662 elk-10.4.5/src/writestrain.f900000644002504400250440000000142314760372376017655 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writestrain use modmain implicit none ! local variables integer i,j,k ! initialise universal variables call init0 ! generate the strain tensors call genstrain ! write the strain tensors to file open(50,file='STRAIN.OUT',form='FORMATTED',action='WRITE') do k=1,nstrain write(50,*) write(50,'("Strain tensor : ",I1)') k do j=1,3 write(50,'(3G18.10)') (strain(i,j,k),i=1,3) end do end do close(50) write(*,*) write(*,'("Info(writestrain)")') write(*,'(" Strain tensors written to STRAIN.OUT")') write(*,'(" (the first strain tensor is isotropic expansion)")') end subroutine elk-10.4.5/src/PaxHeaders/writefermi.f900000644000000000000000000000013214760372376014735 xustar0030 mtime=1740764414.802361667 30 atime=1740764413.597355411 30 ctime=1740764414.802361667 elk-10.4.5/src/writefermi.f900000644002504400250440000000106214760372376017456 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writefermi ! !INTERFACE: subroutine writefermi ! !USES: use modmain ! !DESCRIPTION: ! Writes the Fermi energy to the file {\tt EFERMI.OUT}. ! ! !REVISION HISTORY: ! Created March 2005 (JKD) !EOP !BOC implicit none open(50,file='EFERMI'//trim(filext),form='FORMATTED',action='WRITE') write(50,'(G18.10)') efermi close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rfmtctof.f900000644000000000000000000000013214760372376014404 xustar0030 mtime=1740764414.803361673 30 atime=1740764413.598355417 30 ctime=1740764414.803361673 elk-10.4.5/src/rfmtctof.f900000644002504400250440000000425214760372376017131 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rfmtctof ! !INTERFACE: subroutine rfmtctof(rfmt) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! rfmt : real muffin-tin function (in,real(npmtmax,natmtot)) ! !DESCRIPTION: ! Converts a real muffin-tin function from a coarse to a fine radial mesh by ! using cubic spline interpolation. See {\tt rfinterp} and {\tt spline}. ! ! !REVISION HISTORY: ! Created October 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(inout) :: rfmt(npmtmax,natmtot) ! local variables integer is,ias,lm integer nr,nri,nro,iro integer nrc,nrci,nrco,irco integer i0,i1,nthd ! automatic arrays real(8) rfmt1(npcmtmax),fi(nrcmtmax),fo(nrmtmax) if (lradstp == 1) return call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(rfmt1,fi,fo,is) & !$OMP PRIVATE(nr,nri,nro,iro) & !$OMP PRIVATE(nrc,nrci,nrco,irco) & !$OMP PRIVATE(lm,i0,i1) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) nro=nr-nri iro=nri+1 nrc=nrcmt(is) nrci=nrcmti(is) nrco=nrc-nrci irco=nrci+1 ! copy the input function rfmt1(1:npcmt(is))=rfmt(1:npcmt(is),ias) ! interpolate up to lmaxi over entire muffin-tin do lm=1,lmmaxi i1=lmmaxi*(nrci-1)+lm fi(1:nrci)=rfmt1(lm:i1:lmmaxi) i0=i1+lmmaxi i1=lmmaxo*(nrc-irco)+i0 fi(irco:nrc)=rfmt1(i0:i1:lmmaxo) call rfinterp(nrc,rcmt(:,is),wcrcmt(:,:,is),fi,nr,rlmt(:,1,is),fo) i1=lmmaxi*(nri-1)+lm rfmt(lm:i1:lmmaxi,ias)=fo(1:nri) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 rfmt(i0:i1:lmmaxo,ias)=fo(iro:nr) end do ! interpolate up to lmaxo on outer part of muffin-tin do lm=lmmaxi+1,lmmaxo i0=lmmaxi*nrci+lm i1=lmmaxo*(nrc-irco)+i0 fi(irco:nrc)=rfmt1(i0:i1:lmmaxo) call rfinterp(nrco,rcmt(irco,is),wcrcmt(:,irco,is),fi(irco),nro, & rsp(iro,is),fo(iro)) i0=lmmaxi*nri+lm i1=lmmaxo*(nr-iro)+i0 rfmt(i0:i1:lmmaxo,ias)=fo(iro:nr) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/findsym.f900000644000000000000000000000013214760372376014231 xustar0030 mtime=1740764414.805361683 30 atime=1740764413.600355427 30 ctime=1740764414.805361683 elk-10.4.5/src/findsym.f900000644002504400250440000001405114760372376016754 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: findsym ! !INTERFACE: subroutine findsym(apl1,apl2,nsym,lspl,lspn,iea) ! !USES: use modmain use moddftu use modtddft ! !INPUT/OUTPUT PARAMETERS: ! apl1 : first set of atomic positions in lattice coordinates ! (in,real(3,maxatoms,maxspecies)) ! apl2 : second set of atomic positions in lattice coordinates ! (in,real(3,maxatoms,maxspecies)) ! nsym : number of symmetries (out,integer) ! lspl : spatial rotation element in lattice point group for each symmetry ! (out,integer(48)) ! lspn : spin rotation element in lattice point group for each symmetry ! (out,integer(48)) ! iea : equivalent atom index for each symmetry ! (out,integer(iea(natmmax,nspecies,48)) ! !DESCRIPTION: ! Finds the symmetries which rotate one set of atomic positions into another. ! Both sets of positions differ only by a translation vector and have the same ! muffin-tin magnetic fields (stored in the global array {\tt bfcmt}). Any ! symmetry element consists of a spatial rotation of the atomic position ! vectors followed by a global magnetic rotation: $\{\alpha_S|\alpha_R\}$. In ! the case of spin-orbit coupling $\alpha_S=\alpha_R$. The symmetries are ! returned as indices of elements in the Bravais lattice point group. An ! index to equivalent atoms is stored in the array {\tt iea}. ! ! !REVISION HISTORY: ! Created April 2007 (JKD) ! Fixed use of proper rotations for spin, February 2008 (L. Nordstrom) !EOP !BOC implicit none ! arguments real(8), intent(in) :: apl1(3,maxatoms,maxspecies) real(8), intent(in) :: apl2(3,maxatoms,maxspecies) integer, intent(out) :: nsym,lspl(48),lspn(48) integer, intent(out) :: iea(natmmax,nspecies,48) ! local variables integer isym,jsym,jsym0,jsym1 integer is,ia,ias,ja,jas,its,n real(8) sl(3,3),scp(3,3) real(8) c(3,3),d(3,3),v(3),t1 ! automatic arrays integer jea(natmmax,nspecies) real(8) apl3(3,natmmax) complex(8) dmat(lmmaxdm,nspinor,lmmaxdm,nspinor) ! external functions real(8), external :: dznrm2 nsym=0 ! loop over lattice symmetries (spatial rotations) do isym=1,nsymlat ! make real copy of lattice rotation symmetry sl(1:3,1:3)=dble(symlat(1:3,1:3,isym)) ! loop over species do is=1,nspecies ! map apl1 coordinates to [0,1) and store in apl3 do ia=1,natoms(is) apl3(1:3,ia)=apl1(1:3,ia,is) call r3frac(epslat,apl3(:,ia)) end do do ja=1,natoms(is) ! apply lattice symmetry to atomic positions v(1:3)=sl(1:3,1)*apl2(1,ja,is) & +sl(1:3,2)*apl2(2,ja,is) & +sl(1:3,3)*apl2(3,ja,is) ! map coordinates to [0,1) call r3frac(epslat,v) ! check if atomic positions are invariant do ia=1,natoms(is) t1=abs(apl3(1,ia)-v(1))+abs(apl3(2,ia)-v(2))+abs(apl3(3,ia)-v(3)) if (t1 < epslat) then ! equivalent atom index jea(ia,is)=ja goto 10 end if end do ! not invariant so try new spatial rotation goto 40 10 continue end do end do ! all atomic positions invariant at this point jsym=1 ! spin polarised case if (spinpol) then ! check invariance of magnetic fields under global spin rotation if (spinorb) then ! with spin-orbit coupling spin rotation equals spatial rotation jsym0=isym jsym1=isym else ! without spin-orbit coupling spin rotation independent of spatial rotation jsym0=1 jsym1=nsymlat end if do jsym=jsym0,jsym1 ! proper part of symmetry matrix scp(1:3,1:3)=dble(symlatd(jsym))*symlatc(1:3,1:3,jsym) ! rotate global field and check invariance using proper part of symmetry matrix v(1:3)=scp(1:3,1)*bfieldc0(1) & +scp(1:3,2)*bfieldc0(2) & +scp(1:3,3)*bfieldc0(3) t1=abs(bfieldc0(1)-v(1))+abs(bfieldc0(2)-v(2))+abs(bfieldc0(3)-v(3)) ! if not invariant try a different global spin rotation if (t1 > epslat) goto 20 ! rotate muffin-tin magnetic fields and check invariance do is=1,nspecies do ia=1,natoms(is) ! equivalent atom ja=jea(ia,is) v(1:3)=scp(1:3,1)*bfcmt0(1,ja,is) & +scp(1:3,2)*bfcmt0(2,ja,is) & +scp(1:3,3)*bfcmt0(3,ja,is) t1=abs(bfcmt0(1,ia,is)-v(1)) & +abs(bfcmt0(2,ia,is)-v(2)) & +abs(bfcmt0(3,ia,is)-v(3)) ! if not invariant try a different global spin rotation if (t1 > epslat) goto 20 end do end do ! all fields invariant goto 30 20 continue ! end loop over global spin rotations end do ! magnetic fields not invariant so try different spatial rotation goto 40 end if 30 continue ! check invariance of density matrices for fixed tensor moment calculations if (ftmtype /= 0) then n=(lmmaxdm*nspinor)**2 do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! equivalent atom ja=jea(ia,is) jas=idxas(ja,is) ! rotate the fixed tensor moment density matrix dmat(:,:,:,:)=0.d0 call rotdmat(symlatc(:,:,isym),symlatc(:,:,jsym),lmaxdm,nspinor, & lmmaxdm,dmftm(:,:,:,:,jas),dmat) ! check invariance dmat(:,:,:,:)=dmat(:,:,:,:)-dmftm(:,:,:,:,ias) t1=dznrm2(n,dmat,1)/dble(n) if (t1 > epsdmat) goto 40 end do end do end if ! check invariance of static spin-dependent vector potential if (tafsp) then call r3mm(symlatc(:,:,isym),afspc,c) call r3mmt(c,scp,d) t1=sum(abs(afspc(1:3,1:3)-d(1:3,1:3))) if (t1 > epslat) goto 40 end if ! check invariance of time- and spin-dependent vector potential if (tafspt) then do its=1,ntimes call r3mm(symlatc(:,:,isym),afspt(:,:,its),c) call r3mmt(c,scp,d) t1=sum(abs(afspt(1:3,1:3,its)-d(1:3,1:3))) if (t1 > epslat) goto 40 end do end if ! everything invariant so add symmetry to set nsym=nsym+1 lspl(nsym)=isym lspn(nsym)=jsym do is=1,nspecies do ia=1,natoms(is) iea(ia,is,nsym)=jea(ia,is) end do end do 40 continue ! end loop over spatial rotations end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/zfsht.f900000644000000000000000000000013214760372376013716 xustar0030 mtime=1740764414.806361688 30 atime=1740764413.601355432 30 ctime=1740764414.806361688 elk-10.4.5/src/zfsht.f900000644002504400250440000000261414760372376016443 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zfsht ! !INTERFACE: subroutine zfsht(nr,nri,zfmt1,zfmt2) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on the inner part of the muffin-tin (in,integer) ! zfmt1 : input complex muffin-tin function in spherical coordinates ! (in,complex(*)) ! zfmt2 : output complex muffin-tin function in spherical harmonics ! (out,complex(*)) ! !DESCRIPTION: ! Performs a forward spherical harmonic transform (SHT) on a complex ! muffin-tin function in spherical coordinates to obtain a function expressed ! in spherical harmonics. See also {\tt genshtmat} and {\tt zbsht}. ! !REVISION HISTORY: ! Created October 2013 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri complex(8), intent(in) :: zfmt1(*) complex(8), intent(out) :: zfmt2(*) ! local variables integer i ! transform the inner part of the muffin-tin call zgemm('N','N',lmmaxi,nri,lmmaxi,zone,zfshti,lmmaxi,zfmt1,lmmaxi,zzero, & zfmt2,lmmaxi) ! transform the outer part of the muffin-tin i=lmmaxi*nri+1 call zgemm('N','N',lmmaxo,nr-nri,lmmaxo,zone,zfshto,lmmaxo,zfmt1(i),lmmaxo, & zzero,zfmt2(i),lmmaxo) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rhonorm.f900000644000000000000000000000013214760372376014244 xustar0030 mtime=1740764414.807361693 30 atime=1740764413.603355443 30 ctime=1740764414.807361693 elk-10.4.5/src/rhonorm.f900000644002504400250440000000345514760372376016775 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rhonorm ! !INTERFACE: subroutine rhonorm ! !USES: use modmain ! !DESCRIPTION: ! Loss of precision of the calculated total charge can result because the ! muffin-tin density is computed on a set of $(\theta,\phi)$ points and then ! transformed to a spherical harmonic representation. This routine adds a ! constant to the density so that the total charge is correct. If the error in ! total charge exceeds a certain tolerance then a warning is issued. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Changed from rescaling to adding, September 2006 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ias integer nr,nri,iro,i0,i1 real(8) t1,t2 if (.not.trhonorm) return ! check error in total charge t1=chgcalc/chgtot-1.d0 if (abs(t1) > epschg) then write(*,*) write(*,'("Warning(rhonorm): total charge density incorrect for s.c. & &loop ",I5)') iscl write(*,'(" Calculated : ",G18.10)') chgcalc write(*,'(" Required : ",G18.10)') chgtot end if ! error in average density t1=(chgtot-chgcalc)/omega ! add the constant difference to the density t2=t1*y00i do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 i1=lmmaxi*(nri-1)+1 rhomt(1:i1:lmmaxi,ias)=rhomt(1:i1:lmmaxi,ias)+t2 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 rhomt(i0:i1:lmmaxo,ias)=rhomt(i0:i1:lmmaxo,ias)+t2 end do rhoir(1:ngtot)=rhoir(1:ngtot)+t1 ! add the difference to the charges t1=t1*(fourpi/3.d0) do is=1,nspecies t2=t1*rmt(is)**3 do ia=1,natoms(is) ias=idxas(ia,is) chgmt(ias)=chgmt(ias)+t2 chgmttot=chgmttot+t2 end do end do chgir=chgtot-chgmttot end subroutine !EOC elk-10.4.5/src/PaxHeaders/genvchi0.f900000644000000000000000000000013214760372376014263 xustar0030 mtime=1740764414.808361698 30 atime=1740764413.604355448 30 ctime=1740764414.808361698 elk-10.4.5/src/genvchi0.f900000644002504400250440000001225014760372376017005 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genvchi0(t3hw,ik,lock,vqpl,gclgq,jlgqr,ylmgq,sfacgq,nm,vchi0) use modmain use modomp implicit none ! local variables logical, intent(in) :: t3hw integer, intent(in) :: ik integer(omp_lock_kind), intent(inout) :: lock(nwrf) real(8), intent(in) :: vqpl(3),gclgq(ngrf) real(8), intent(in) :: jlgqr(njcmax,nspecies,ngrf) complex(8), intent(in) :: ylmgq(lmmaxo,ngrf) complex(8), intent(in) :: sfacgq(ngrf,natmtot) integer, intent(in) :: nm complex(8), intent(inout) :: vchi0(nm,nm,nwrf) ! local variables logical tq0 integer isym,jk,jkq,iw integer nst,nstq,ist,jst,kst,lst integer nm2,ig,jg,i,j,nthd real(8) vkql(3),ei,ej,eij,t1 complex(8) a(3,3),z1 ! automatic arrays integer idx(nstsv),idxq(nstsv) integer ngp(nspnfv),ngpq(nspnfv) ! allocatable arrays integer, allocatable :: igpig(:,:),igpqig(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(4), allocatable :: wfmtq(:,:,:,:),wfirq(:,:,:) complex(4), allocatable :: crhomt(:,:),crhoir(:) complex(8), allocatable :: zrhoig(:),pmat(:,:,:),zw(:),b(:,:) ! check if q = 0 tq0=.false. if (sum(abs(vqpl(:))) < epslat) tq0=.true. ! k+q-vector in lattice coordinates vkql(:)=vkl(:,ik)+vqpl(:) ! equivalent reduced k-points for k and k+q jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) call findkpt(vkql,isym,jkq) ! count and index states at k and k+q in energy window nst=0 do ist=1,nstsv if (abs(evalsv(ist,jk)-efermi) > emaxrf) cycle nst=nst+1 idx(nst)=ist end do nstq=0 do ist=1,nstsv if (abs(evalsv(ist,jkq)-efermi) > emaxrf) cycle nstq=nstq+1 idxq(nstq)=ist end do ! generate the wavefunctions for all states at k and k+q in energy window allocate(igpig(ngkmax,nspnfv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfir(ngtc,nspinor,nst)) call genwfsvp_sp(.false.,.false.,nst,idx,ngdgc,igfc,vkl(:,ik),ngp,igpig,wfmt, & ngtc,wfir) deallocate(igpig) allocate(igpqig(ngkmax,nspnfv)) allocate(wfmtq(npcmtmax,natmtot,nspinor,nstq),wfirq(ngtc,nspinor,nstq)) call genwfsvp_sp(.false.,.false.,nstq,idxq,ngdgc,igfc,vkql,ngpq,igpqig,wfmtq, & ngtc,wfirq) deallocate(igpqig) ! read the momentum matrix elements from file for q = 0 if (tq0) then allocate(pmat(nstsv,nstsv,3)) call getpmat(vkl(:,ik),pmat) ! divide by unit cell volume t1=1.d0/omega pmat(1:nstsv,1:nstsv,1:3)=t1*pmat(1:nstsv,1:nstsv,1:3) end if nm2=nm**2 call holdthd(nst,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(crhomt,crhoir,zrhoig,zw,b) & !$OMP PRIVATE(jst,kst,lst,ei,ej,eij,t1) & !$OMP PRIVATE(iw,ig,jg,z1,i,j,a) & !$OMP NUM_THREADS(nthd) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) allocate(zrhoig(ngrf),zw(nwrf)) if (tq0.and.t3hw) then allocate(b(-1:ngrf,-1:ngrf)) else allocate(b(ngrf,ngrf)) end if !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nst kst=idx(ist) ei=evalsv(kst,jk) do jst=1,nstq lst=idxq(jst) t1=wkptnr*omega*(occsv(kst,jk)-occsv(lst,jkq)) if (abs(t1) < 1.d-8) cycle ej=evalsv(lst,jkq) eij=ei-ej ! frequency-dependent part in response function formula for all frequencies do iw=1,nwrf zw(iw)=t1/(eij+wrf(iw)) end do ! compute the complex density in G+q-space call gencrho(.true.,.true.,ngtc,wfmt(:,:,:,ist),wfir(:,:,ist), & wfmtq(:,:,:,jst),wfirq(:,:,jst),crhomt,crhoir) call zftcf(ngrf,jlgqr,ylmgq,ngrf,sfacgq,crhomt,crhoir,zrhoig) ! Hermitian part of body do jg=1,ngrf do ig=1,jg-1 b(ig,jg)=conjg(b(jg,ig)) end do z1=gclgq(jg)*conjg(zrhoig(jg)) do ig=jg,ngrf b(ig,jg)=gclgq(ig)*zrhoig(ig)*z1 end do end do ! case of q = 0 if (tq0) then if (t3hw) then b(-1:1,-1:1)=0.d0 ! calculate 3 x ngrf wings of matrix t1=-sqrt(fourpi)/eij do i=-1,1 z1=t1*pmat(kst,lst,i+2) b(i,2:ngrf)=z1*conjg(zrhoig(2:ngrf))*gclgq(2:ngrf) do j=2,ngrf b(j,i)=conjg(b(i,j)) end do end do else ! use trace of 3 x 3 head of matrix t1=sum(dble(pmat(kst,lst,1:3))**2+aimag(pmat(kst,lst,1:3))**2)/3.d0 b(1,1)=(fourpi/eij**2)*t1 ! wings of matrix t1=-sqrt(fourpi)/eij z1=(t1/3.d0)*(pmat(kst,lst,1)+pmat(kst,lst,2)+pmat(kst,lst,3)) b(1,2:ngrf)=z1*conjg(zrhoig(2:ngrf))*gclgq(2:ngrf) b(2:ngrf,1)=conjg(b(1,2:ngrf)) end if end if ! add to body and wings of the response function do iw=1,nwrf call omp_set_lock(lock(iw)) call zaxpy(nm2,zw(iw),b,1,vchi0(1,1,iw),1) call omp_unset_lock(lock(iw)) end do ! calculate 3 x 3 head if (tq0.and.t3hw) then t1=-fourpi/eij zw(1:nwrf)=zw(1:nwrf)/wrf(1:nwrf) do j=1,3 do i=1,3 a(i,j)=t1*pmat(kst,lst,i)*conjg(pmat(kst,lst,j)) end do end do ! add to the head of the response function do iw=1,nwrf call omp_set_lock(lock(iw)) vchi0(1:3,1:3,iw)=vchi0(1:3,1:3,iw)+a(1:3,1:3)*zw(iw) call omp_unset_lock(lock(iw)) end do end if ! end loop over jst end do ! end loop over ist end do !$OMP END DO deallocate(crhomt,crhoir,zrhoig,zw,b) !$OMP END PARALLEL call freethd(nthd) deallocate(wfmt,wfir,wfmtq,wfirq) if (tq0) deallocate(pmat) end subroutine elk-10.4.5/src/PaxHeaders/cfmtconj.f900000644000000000000000000000013214760372376014363 xustar0030 mtime=1740764414.810361709 30 atime=1740764413.606355458 30 ctime=1740764414.810361709 elk-10.4.5/src/cfmtconj.f900000644002504400250440000000402114760372376017102 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine cfmtconj(nr,nri,np,cfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri,np complex(4), intent(inout) :: cfmt(np) ! local variables integer i ! automatic arrays complex(4) cfmt1(np) cfmt1(1:np)=cfmt(1:np) call cflmnconj(lmaxi,nri,lmmaxi,cfmt1,cfmt) i=lmmaxi*nri+1 call cflmnconj(lmaxo,nr-nri,lmmaxo,cfmt1(i),cfmt(i)) return contains !BOP ! !ROUTINE: cflmnconj ! !INTERFACE: pure subroutine cflmnconj(lmax,n,ld,cflm1,cflm2) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum angular momentum (in,integer) ! n : number of functions to conjugate (in,integer) ! ld : leading dimension (in,integer) ! cflm1 : coefficients of input complex spherical harmonic expansion ! (in,complex((lmax+1)**2))) ! cflm2 : coefficients of output complex spherical harmonic expansion ! (out,complex((lmax+1)**2))) ! !DESCRIPTION: ! Returns the complex conjugate of a function expanded in spherical harmonics. ! In other words, given the input function coefficients $c_{lm}$, the routine ! returns $c'_{lm}=(-1)^m c^*_{l-m}$ so that ! $$ \sum_{lm}c'_{lm}Y_{lm}(\theta,\phi)=\left(\sum_{lm}c_{lm}Y_{lm} ! (\theta,\phi)\right)^* $$ ! for all $(\theta,\phi)$. ! ! !REVISION HISTORY: ! Created April 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax,n,ld complex(4), intent(in) :: cflm1(ld,n) complex(4), intent(out) :: cflm2(ld,n) ! local variables integer l,m,lm1,lm2 do l=0,lmax lm1=l**2 lm2=(l+1)**2+1 do m=-l,-1 lm1=lm1+1 lm2=lm2-1 if (mod(m,2) == 0) then cflm2(lm1,1:n)=conjg(cflm1(lm2,1:n)) cflm2(lm2,1:n)=conjg(cflm1(lm1,1:n)) else cflm2(lm1,1:n)=-conjg(cflm1(lm2,1:n)) cflm2(lm2,1:n)=-conjg(cflm1(lm1,1:n)) end if end do ! m = 0 case lm1=lm1+1 cflm2(lm1,1:n)=conjg(cflm1(lm1,1:n)) end do end subroutine !EOC end subroutine elk-10.4.5/src/PaxHeaders/stheta_sq.f900000644000000000000000000000013214760372376014553 xustar0030 mtime=1740764414.811361714 30 atime=1740764413.607355463 30 ctime=1740764414.811361714 elk-10.4.5/src/stheta_sq.f900000644002504400250440000000160014760372376017272 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: stheta_sq ! !INTERFACE: elemental real(8) function stheta_sq(x) ! !INPUT/OUTPUT PARAMETERS: ! x : real argument (in,real) ! !DESCRIPTION: ! Returns the Heaviside step function corresponding to the square-wave pulse ! approximation to the Dirac delta function ! $$ \tilde\Theta(x)=\left\{\begin{array}{ll} ! 0 & \quad x \le -1/2 \\ ! x+1/2 & \quad -1/2 < x < 1/2 \\ ! 1 & \quad x\ge 1 \end{array}\right. $$ ! ! !REVISION HISTORY: ! Created July 2008 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: x if (x <= -0.5d0) then stheta_sq=0.d0 return end if if (x < 0.5d0) then stheta_sq=x+0.5d0 else stheta_sq=1.d0 end if end function !EOC elk-10.4.5/src/PaxHeaders/sdelta_lr.f900000644000000000000000000000013214760372376014531 xustar0030 mtime=1740764414.812361719 30 atime=1740764413.609355474 30 ctime=1740764414.812361719 elk-10.4.5/src/sdelta_lr.f900000644002504400250440000000063114760372376017253 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. elemental real(8) function sdelta_lr(x) implicit none ! arguments real(8), intent(in) :: x ! local variables real(8), parameter :: twopi=6.2831853071795864769d0 sdelta_lr=1.d0/(twopi*(x**2+0.25d0)) end function elk-10.4.5/src/PaxHeaders/stheta_lr.f900000644000000000000000000000013214760372376014545 xustar0030 mtime=1740764414.813361725 30 atime=1740764413.610355479 30 ctime=1740764414.813361725 elk-10.4.5/src/stheta_lr.f900000644002504400250440000000062114760372376017266 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. elemental real(8) function stheta_lr(x) implicit none ! arguments real(8), intent(in) :: x ! local variables real(8), parameter :: pi=3.1415926535897932385d0 stheta_lr=0.5d0+atan(2.d0*x)/pi end function elk-10.4.5/src/PaxHeaders/findsymsite.f900000644000000000000000000000013014760372376015114 xustar0029 mtime=1740764414.81436173 30 atime=1740764413.612355489 29 ctime=1740764414.81436173 elk-10.4.5/src/findsymsite.f900000644002504400250440000000164414760372376017645 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine findsymsite use modmain implicit none ! local variables integer is,js,ia,ja,ias real(8) apl(3,maxatoms,maxspecies) ! automatic arrays real(8) iea(natmmax,nspecies,48) ! allocate the site symmetry arrays if (allocated(nsymsite)) deallocate(nsymsite) allocate(nsymsite(natmtot)) if (allocated(lsplsyms)) deallocate(lsplsyms) allocate(lsplsyms(48,natmtot)) if (allocated(lspnsyms)) deallocate(lspnsyms) allocate(lspnsyms(48,natmtot)) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) do js=1,nspecies do ja=1,natoms(js) apl(1:3,ja,js)=atposl(1:3,ja,js)-atposl(1:3,ia,is) end do end do call findsym(apl,apl,nsymsite(ias),lsplsyms(:,ias),lspnsyms(:,ias),iea) end do end do end subroutine elk-10.4.5/src/PaxHeaders/genlmirep.f900000644000000000000000000000013014760372376014540 xustar0029 mtime=1740764414.81636174 30 atime=1740764413.613355494 29 ctime=1740764414.81636174 elk-10.4.5/src/genlmirep.f900000644002504400250440000000415114760372376017265 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genlmirep(lmax,ld,elm,ulm) use modmain implicit none ! arguments integer, intent(in) :: lmax integer, intent(in) :: ld real(8), intent(out) :: elm(ld,natmtot) complex(8), intent(out) :: ulm(ld,ld,natmtot) ! local variables integer isym,lspl,is,ia,ias integer lmmax,i,j,l,lm,n,p integer info,lwork ! allocatable arrays real(8), allocatable :: rwork(:) complex(8), allocatable :: ulat(:,:,:) complex(8), allocatable :: a(:,:),b(:,:) complex(8), allocatable :: h(:,:),work(:) lmmax=(lmax+1)**2 allocate(rwork(3*lmmax)) allocate(ulat(lmmax,lmmax,nsymlat)) allocate(a(lmmax,lmmax),b(lmmax,lmmax)) allocate(h(lmmax,lmmax)) lwork=2*lmmax allocate(work(lwork)) ! construct Yₗₘ rotation matrix for each lattice symmetry a(:,:)=0.d0 do i=1,lmmax a(i,i)=1.d0 end do do isym=1,nsymlat call rotzflm(symlatc(:,:,isym),0,lmax,lmmax,lmmax,lmmax,a,ulat(:,:,isym)) end do ! set up pseudorandom symmetric matrix H h(:,:)=0.d0 p=0 do l=0,lmax n=2*l lm=l**2+1 do i=lm,lm+n do j=i,lm+n p=p+1 h(i,j)=p h(j,i)=p end do end do end do ! loop over species and atoms do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! symmetrise H with site symmetries b(:,:)=0.d0 do isym=1,nsymsite(ias) ! spatial rotation element in lattice point group lspl=lsplsyms(isym,ias) ! apply lattice symmetry as U*H*conjg(U') call zgemm('N','N',lmmax,lmmax,lmmax,zone,ulat(:,:,lspl),lmmax,h,lmmax, & zzero,a,lmmax) call zgemm('N','C',lmmax,lmmax,lmmax,zone,a,lmmax,ulat(:,:,lspl),lmmax, & zone,b,lmmax) end do ! block diagonalise symmetrised H do l=0,lmax n=2*l+1 lm=l**2+1 call zheev('V','U',n,b(lm,lm),lmmax,elm(lm,ias),work,lwork,rwork,info) end do ! the unitary matrix U is the transpose of the eigenvector array do i=1,lmmax do j=1,lmmax ulm(i,j,ias)=b(j,i) end do end do end do end do deallocate(rwork,ulat,a,b,h,work) end subroutine elk-10.4.5/src/PaxHeaders/writespecies.f900000644000000000000000000000013214760372376015266 xustar0030 mtime=1740764414.817361745 30 atime=1740764413.615355505 30 ctime=1740764414.817361745 elk-10.4.5/src/writespecies.f900000644002504400250440000000514614760372376020016 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writespecies(symb,name,zn,mass,rmin,rm,rmax,nrm,nst,n,l,k,occ,eval) use modmain use modmpi implicit none ! arguments character(*), intent(in) :: symb,name real(8), intent(in) :: zn,mass real(8), intent(in) :: rmin,rm,rmax integer, intent(in) :: nrm,nst integer, intent(in) :: n(nst),l(nst),k(nst) real(8), intent(in) :: occ(nst) real(8), intent(in) :: eval(nst) ! local variables integer lmax,nlo integer ist,jst,i logical core(maxstsp),lorb(maxstsp) ! default APW band energy real(8), parameter :: e0=0.15d0 ! find which states belong to core core(1:nst)=(eval(1:nst) < ecvcut) ! check that the state for same n and l but different k is also core do ist=1,nst if (core(ist)) then do jst=1,nst if ((n(ist) == n(jst)).and.(l(ist) == l(jst))) core(jst)=.true. end do end if end do lmax=1 do ist=1,nst if (.not.core(ist)) lmax=max(lmax,l(ist)) end do ! determine the local orbitals nlo=lmax+1 lorb(:)=.false. do ist=1,nst if (.not.core(ist)) then if ((l(ist) == 0).or.(l(ist) < k(ist))) then if ((eval(ist) < esccut).or.(l(ist) >= 2)) then lorb(ist)=.true. nlo=nlo+1 end if end if end if end do if (mp_mpi) then open(55,file=trim(symb)//'.in',form='FORMATTED') write(55,'(" ''",A,"''",T45,": spsymb")') trim(symb) write(55,'(" ''",A,"''",T45,": spname")') trim(name) write(55,'(G14.6,T45,": spzn")') zn write(55,'(G18.10,T45,": spmass")') mass write(55,'(G14.6,2F10.4,I6,T45,": rminsp, rmt, rmaxsp, nrmt")') rmin,rm, & rmax,nrm write(55,'(I4,T45,": nstsp")') nst write(55,'(3I4,G14.6,L1,T45,": nsp, lsp, ksp, occsp, spcore")') n(1),l(1), & k(1),occ(1),core(1) do ist=2,nst write(55,'(3I4,G14.6,L1)') n(ist),l(ist),k(ist),occ(ist),core(ist) end do write(55,'(I4,T45,": apword")') 1 write(55,'(F10.4,I4," ",L1,T45,": apwe0, apwdm, apwve")') e0,0,.false. write(55,'(I4,T45,": nlx")') 0 write(55,'(I4,T45,": nlorb")') nlo do i=0,lmax write(55,'(2I4,T45,": lorbl, lorbord")') i,2 write(55,'(F10.4,I4," ",L1,T45,": lorbe0, lorbdm, lorbve")') e0,0,.false. write(55,'(F10.4,I4," ",L1)') e0,1,.false. end do do ist=1,nst if (lorb(ist)) then write(55,'(2I4,T45,": lorbl, lorbord")') l(ist),2 write(55,'(F10.4,I4," ",L1,T45,": lorbe0, lorbdm, lorbve")') e0,0,.false. write(55,'(F10.4,I4," ",L1)') eval(ist),0,.true. end if end do close(55) end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/rhomagk.f900000644000000000000000000000012714760372376014214 xustar0029 mtime=1740764414.81836175 29 atime=1740764413.61635551 29 ctime=1740764414.81836175 elk-10.4.5/src/rhomagk.f900000644002504400250440000001475614760372376016747 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2010 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rhomagk ! !INTERFACE: subroutine rhomagk(ngp,igpig,lock,wppt,occsvp,apwalm,evecfv,evecsv) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer(nspnfv)) ! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax,nspnfv)) ! lock : OpenMP lock for each atom (in,integer(natmtot)) ! wppt : weight of input p-point (in,real) ! occsvp : occupation number for each state (in,real(nstsv)) ! apwalm : APW matching coefficients ! (in,complex(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) ! evecfv : first-variational eigenvectors (in,complex(nmatmax,nstfv,nspnfv)) ! evecsv : second-variational eigenvectors (in,complex(nstsv,nstsv)) ! !DESCRIPTION: ! Generates the partial valence charge density and magnetisation from the ! eigenvectors at a particular $k$-point. In the muffin-tin region, the ! wavefunction is obtained in terms of its $(l,m)$-components from both the ! APW and local-orbital functions. Using a backward spherical harmonic ! transform (SHT), the wavefunction is converted to real-space and the density ! obtained from its modulus squared. A similar process is used for the ! interstitial density in which the wavefunction in real-space is obtained ! from a Fourier transform of the APW functions. See routines {\tt wfmtsv}, ! {\tt genshtmat} and {\tt eveqn}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Removed conversion to spherical harmonics, January 2009 (JKD) ! Partially de-phased the muffin-tin magnetisation for spin-spirals, ! February 2009 (FC, FB & LN) ! Optimisations, July 2010 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) integer(omp_lock_kind), intent(inout) :: lock(natmtot) real(8), intent(in) :: wppt,occsvp(nstsv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) ! local variables integer ispn,jspn,nst,ist integer is,ias,npc,i,j,k integer n,igp,nthd real(8) wo,ts0,ts1 complex(8) z1 ! automatic arrays integer idx(nstsv) complex(8) wfir(ngtc,nspinor),wfgp(ngkmax) ! allocatable arrays complex(8), allocatable :: wfmt(:,:,:) call timesec(ts0) ! number of and index to occupied states nst=0 do ist=1,nstsv if (abs(occsvp(ist)) < epsocc) cycle nst=nst+1 idx(nst)=ist end do allocate(wfmt(npcmtmax,nspinor,nst)) call holdthd(nst,nthd) !----------------------------------------------! ! muffin-tin density and magnetisation ! !----------------------------------------------! !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfir,wfgp,ias,is) & !$OMP PRIVATE(npc,i,j,k,wo) & !$OMP PRIVATE(ispn,jspn,n,ist) & !$OMP PRIVATE(z1,igp) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) !$OMP SINGLE call wfmtsv(.false.,lradstp,is,ias,nst,idx,ngp,apwalm,evecfv,evecsv,npcmtmax,& wfmt) !$OMP END SINGLE !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst k=idx(j) wo=occsvp(k)*wppt ! add to density and magnetisation call omp_set_lock(lock(ias)) if (spinpol) then ! spin-polarised if (ncmag) then ! non-collinear call rmk1(npc,wo,wfmt(:,1,j),wfmt(:,2,j),rhomt(:,ias),magmt(:,ias,1), & magmt(:,ias,2),magmt(:,ias,3)) else ! collinear call rmk2(npc,wo,wfmt(:,1,j),wfmt(:,2,j),rhomt(:,ias),magmt(:,ias,1)) end if else ! spin-unpolarised call rmk3(npc,wo,wfmt(:,1,j),rhomt(:,ias)) end if call omp_unset_lock(lock(ias)) end do !$OMP END DO end do !------------------------------------------------! ! interstitial density and magnetisation ! !------------------------------------------------! !$OMP DO SCHEDULE(DYNAMIC) do j=1,nst k=idx(j) wo=occsvp(k)*wppt/omega if (tevecsv) then ! generate spinor wavefunction from second-variational eigenvectors do ispn=1,nspinor jspn=jspnfv(ispn) n=ngp(jspn) wfgp(1:n)=0.d0 do ist=1,nstfv i=(ispn-1)*nstfv+ist z1=evecsv(i,k) if (abs(dble(z1))+abs(aimag(z1)) > 1.d-10) then wfgp(1:n)=wfgp(1:n)+z1*evecfv(1:n,ist,jspn) end if end do wfir(1:ngtc,ispn)=0.d0 do igp=1,n wfir(igfc(igpig(igp,jspn)),ispn)=wfgp(igp) end do ! Fourier transform wavefunction to real-space call zfftifc(3,ngdgc,1,wfir(:,ispn)) end do else ! spin-unpolarised wavefunction wfir(1:ngtc,1)=0.d0 do igp=1,ngp(1) wfir(igfc(igpig(igp,1)),1)=evecfv(igp,k,1) end do call zfftifc(3,ngdgc,1,wfir) end if ! add to density and magnetisation !$OMP CRITICAL(rhomagk_) if (spinpol) then ! spin-polarised if (ncmag) then ! non-collinear call rmk1(ngtc,wo,wfir,wfir(:,2),rhoir,magir,magir(:,2),magir(:,3)) else ! collinear call rmk2(ngtc,wo,wfir,wfir(:,2),rhoir,magir) end if else ! spin-unpolarised call rmk3(ngtc,wo,wfir,rhoir) end if !$OMP END CRITICAL(rhomagk_) end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) deallocate(wfmt) call timesec(ts1) !$OMP ATOMIC timerho=timerho+ts1-ts0 return contains pure subroutine rmk1(n,wo,wf1,wf2,rho,mag1,mag2,mag3) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wo complex(8), intent(in) :: wf1(n),wf2(n) real(8), intent(inout) :: rho(n),mag1(n),mag2(n),mag3(n) ! local variables integer i real(8) wo2,t1,t2 real(8) a1,b1,a2,b2 wo2=2.d0*wo !$OMP SIMD PRIVATE(a1,b1,a2,b2,t1,t2) SIMDLEN(8) do i=1,n a1=dble(wf1(i)); b1=aimag(wf1(i)) a2=dble(wf2(i)); b2=aimag(wf2(i)) t1=a1**2+b1**2; t2=a2**2+b2**2 mag1(i)=mag1(i)+wo2*(a1*a2+b1*b2) mag2(i)=mag2(i)+wo2*(a1*b2-b1*a2) mag3(i)=mag3(i)+wo*(t1-t2) rho(i)=rho(i)+wo*(t1+t2) end do end subroutine pure subroutine rmk2(n,wo,wf1,wf2,rho,mag) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wo complex(8), intent(in) :: wf1(n),wf2(n) real(8), intent(inout) :: rho(n),mag(n) ! local variables integer i real(8) t1,t2 !$OMP SIMD PRIVATE(t1,t2) SIMDLEN(8) do i=1,n t1=dble(wf1(i))**2+aimag(wf1(i))**2 t2=dble(wf2(i))**2+aimag(wf2(i))**2 mag(i)=mag(i)+wo*(t1-t2) rho(i)=rho(i)+wo*(t1+t2) end do end subroutine pure subroutine rmk3(n,wo,wf,rho) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wo complex(8), intent(in) :: wf(n) real(8), intent(inout) :: rho(n) rho(1:n)=rho(1:n)+wo*(dble(wf(1:n))**2+aimag(wf(1:n))**2) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/symrvfmt.f900000644000000000000000000000013214760372376014447 xustar0030 mtime=1740764414.819361756 30 atime=1740764413.618355521 30 ctime=1740764414.819361756 elk-10.4.5/src/symrvfmt.f900000644002504400250440000000734314760372376017200 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine symrvfmt(tspin,tnc,nrmt_,nrmti_,npmt_,ld,rvfmt) use modmain implicit none ! arguments logical, intent(in) :: tspin,tnc integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies),npmt_(nspecies),ld real(8), intent(inout) :: rvfmt(ld,natmtot,*) ! local variables integer nd,isym,lspl,lspn integer is,ia,ja,ias,jas integer nr,nri,np,i real(8) sc(3,3),t0,t1 real(8) x1,x2,x3,y1,y2,y3 ! allocatable arrays real(8), allocatable :: rvfmt1(:,:,:),rvfmt2(:,:) ! dimension of the vector field if (tnc) then nd=3 else nd=1 end if allocate(rvfmt1(ld,natmmax,nd),rvfmt2(ld,nd)) t0=1.d0/dble(nsymcrys) do is=1,nspecies nr=nrmt_(is) nri=nrmti_(is) np=npmt_(is) ! make copy of vector field for all atoms of current species do i=1,nd do ia=1,natoms(is) ias=idxas(ia,is) rvfmt1(1:np,ia,i)=rvfmt(1:np,ias,i) end do end do do ia=1,natoms(is) ! only symmetrise first equivalent atom (rotate into others) if (.not.tfeqat(ia,is)) cycle ias=idxas(ia,is) rvfmt(1:np,ias,1:nd)=0.d0 ! begin loop over crystal symmetries do isym=1,nsymcrys ! equivalent atom ja=ieqatom(ia,is,isym) ! parallel transport of vector field lspl=lsplsymc(isym) do i=1,nd call rotrfmt(symlatc(:,:,lspl),nr,nri,rvfmt1(:,ja,i),rvfmt2(:,i)) end do if (tspin) then ! global spin proper rotation matrix in Cartesian coordinates lspn=lspnsymc(isym) sc(1:3,1:3)=symlatd(lspn)*symlatc(1:3,1:3,lspn) else ! set spin rotation equal to spatial rotation lspn=lspl sc(1:3,1:3)=symlatc(1:3,1:3,lspl) end if ! global spin rotation of vector field if (tnc) then ! non-collinear case do i=1,np x1=rvfmt2(i,1); x2=rvfmt2(i,2); x3=rvfmt2(i,3) y1=sc(1,1)*x1+sc(1,2)*x2+sc(1,3)*x3 y2=sc(2,1)*x1+sc(2,2)*x2+sc(2,3)*x3 y3=sc(3,1)*x1+sc(3,2)*x2+sc(3,3)*x3 rvfmt(i,ias,1)=rvfmt(i,ias,1)+y1 rvfmt(i,ias,2)=rvfmt(i,ias,2)+y2 rvfmt(i,ias,3)=rvfmt(i,ias,3)+y3 end do else ! collinear case t1=sc(3,3) rvfmt(1:np,ias,1)=rvfmt(1:np,ias,1)+t1*rvfmt2(1:np,1) end if ! end loop over crystal symmetries end do ! normalise do i=1,nd rvfmt(1:np,ias,i)=t0*rvfmt(1:np,ias,i) end do ! rotate into equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then isym=findloc(ieqatom(ia,is,1:nsymcrys),ja,1) jas=idxas(ja,is) ! parallel transport of vector field (using operation inverse) lspl=isymlat(lsplsymc(isym)) do i=1,nd call rotrfmt(symlatc(:,:,lspl),nr,nri,rvfmt(:,ias,i),rvfmt(:,jas,i)) end do if (tspin) then ! inverse of global proper rotation matrix in Cartesian coordinates lspn=isymlat(lspnsymc(isym)) sc(1:3,1:3)=symlatd(lspn)*symlatc(1:3,1:3,lspn) else ! set spin rotation equal to spatial rotation lspn=lspl sc(1:3,1:3)=symlatc(1:3,1:3,lspl) end if ! global spin rotation of vector field if (tnc) then ! non-collinear case do i=1,np x1=rvfmt(i,jas,1); x2=rvfmt(i,jas,2); x3=rvfmt(i,jas,3) y1=sc(1,1)*x1+sc(1,2)*x2+sc(1,3)*x3 y2=sc(2,1)*x1+sc(2,2)*x2+sc(2,3)*x3 y3=sc(3,1)*x1+sc(3,2)*x2+sc(3,3)*x3 rvfmt(i,jas,1)=y1; rvfmt(i,jas,2)=y2; rvfmt(i,jas,3)=y3 end do else ! collinear case t1=sc(3,3) rvfmt(1:np,jas,1)=t1*rvfmt(1:np,jas,1) end if end if end do ! end loop over atoms and species end do end do deallocate(rvfmt1,rvfmt2) end subroutine elk-10.4.5/src/PaxHeaders/wigner3jf.f900000644000000000000000000000013214760372376014456 xustar0030 mtime=1740764414.821361766 30 atime=1740764413.619355526 30 ctime=1740764414.821361766 elk-10.4.5/src/wigner3jf.f900000644002504400250440000000517414760372376017207 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: wigner3jf ! !INTERFACE: real(8) function wigner3jf(j12,j22,j32,m12,m22,m32) ! !INPUT/OUTPUT PARAMETERS: ! j12, j22, j32 : angular momentum quantum numbers times 2 (in,integer) ! m12, m22, m32 : magnetic quantum numbers times 2 (in,integer) ! !DESCRIPTION: ! Returns the Wigner $3j$-symbol for the case where the arguments may be ! fractional, i.e. multiples of $\frac{1}{2}$. The input parameters to this ! function are taken to be twice their actual values, which allows them to ! remain integers. The formula used is identical to that in {\tt wigner3j}. ! ! !REVISION HISTORY: ! Created January 2014 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: j12,j22,j32 integer, intent(in) :: m12,m22,m32 ! local variables integer jm1,jm2,jm3,n1,n2 integer l12,l22,l32,l42 integer k,k1,k2,l1,l2,l3 real(8) sgn,sm,t1 ! external functions real(8), external :: factn,factr ! check input variables if ((j12 < 0).or.(j22 < 0).or.(j32 < 0).or.(abs(m12) > j12).or. & (abs(m22) > j22).or.(abs(m32) > j32)) then write(*,*) write(*,'("Error(wigner3jf): invalid arguments :")') write(*,'("j12 = ",I8," j22 = ",I8," j32 = ",I8)') j12,j22,j32 write(*,'("m12 = ",I8," m22 = ",I8," m32 = ",I8)') m12,m22,m32 write(*,*) stop end if if ((j12 == 0).and.(j22 == 0).and.(j32 == 0)) then wigner3jf=1.d0 return end if if ((j12 > 100).or.(j22 > 100).or.(j32 > 100)) then write(*,*) write(*,'("Error(wigner3jf): angular momenta out of range : ",3I8)') j12, & j22,j32 write(*,*) stop end if jm1=j12+m12 jm2=j22+m22 jm3=j32+m32 if ((mod(jm1,2) /= 0).or.(mod(jm2,2) /= 0).or.(mod(jm3,2) /= 0)) then wigner3jf=0.d0 return end if l12=j22-j12+j32 l22=j12-j22+j32 l32=j12+j22-j32 l42=j12+j22+j32 if ((mod(l12,2) /= 0).or.(mod(l22,2) /= 0).or.(mod(l32,2) /= 0).or. & (mod(l42,2) /= 0)) then wigner3jf=0.d0 return end if l1=l12/2 l2=l22/2 l3=l32/2 if ((m12+m22+m32 /= 0).or.(l1 < 0).or.(l2 < 0).or.(l3 < 0)) then wigner3jf=0.d0 return end if n1=(j12-m12)/2 n2=(j22+m22)/2 k1=max(0,n1-l2,n2-l1) k2=min(l3,n1,n2) k=k1+(j22-j12+m32)/2 if (mod(k,2) /= 0) then sgn=-1.d0 else sgn=1.d0 end if sm=0.d0 do k=k1,k2 t1=sgn*factr(l1,l1-n2+k)*factr(l2,l2-n1+k)*factr(l3,l3-k) sm=sm+t1/(factn(k)*factn(n1-k)*factn(n2-k)) sgn=-sgn end do jm1=jm1/2 jm2=jm2/2 jm3=jm3/2 t1=factr(jm1,l1)*factr(jm2,l2)*factr(jm3,l3) jm1=(j12-m12)/2 jm2=(j22-m22)/2 jm3=(j32-m32)/2 t1=t1*factr(jm3,1+l42/2)*factn(jm1)*factn(jm2) wigner3jf=sm*sqrt(t1) end function !EOC elk-10.4.5/src/PaxHeaders/genhvec.f900000644000000000000000000000013214760372376014177 xustar0030 mtime=1740764414.822361771 30 atime=1740764413.621355536 30 ctime=1740764414.822361771 elk-10.4.5/src/genhvec.f900000644002504400250440000000611714760372376016726 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 Alexey I. Baranov. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genhvec use modmain use modpw implicit none ! local variables logical lsym(48) integer ih,jh,kh,lh,k integer i1,i2,i3,iv(3) integer nsym,isym,sym(3,3,48) real(8) v1(3),v2(3),v3(3) ! allocatable arrays integer, allocatable :: idx(:),ivh0(:,:) real(8), allocatable :: vhc0(:,:),hc0(:) ! find the H-vector grid sizes call gridsize(avec,hmaxvr,npfftg,ngridh,nhtot,inthv) ! allocate global H-vector arrays if (allocated(ivh)) deallocate(ivh) allocate(ivh(3,nhtot)) if (allocated(mulh)) deallocate(mulh) allocate(mulh(nhtot)) if (allocated(vhc)) deallocate(vhc) allocate(vhc(3,nhtot)) if (allocated(hc)) deallocate(hc) allocate(hc(nhtot)) ! allocate local arrays allocate(idx(nhtot),ivh0(3,nhtot)) allocate(vhc0(3,nhtot),hc0(nhtot)) ih=0 do i1=inthv(1,1),inthv(2,1) v1(:)=dble(i1)*bvec(:,1) do i2=inthv(1,2),inthv(2,2) v2(:)=v1(:)+dble(i2)*bvec(:,2) do i3=inthv(1,3),inthv(2,3) v3(:)=v2(:)+dble(i3)*bvec(:,3) ih=ih+1 ! map from H-vector to (i1,i2,i3) index ivh0(1,ih)=i1 ivh0(2,ih)=i2 ivh0(3,ih)=i3 ! H-vector in Cartesian coordinates vhc0(:,ih)=v3(:) ! length of each H-vector hc0(ih)=sqrt(v3(1)**2+v3(2)**2+v3(3)**2) end do end do end do ! sort by vector length call sortidx(nhtot,hc0,idx) ! reorder arrays do ih=1,nhtot jh=idx(ih) ivh(:,ih)=ivh0(:,jh) hc(ih)=hc0(jh) vhc(:,ih)=vhc0(:,jh) end do ! find the number of vectors with H < hmaxvr nhvec=1 do ih=nhtot,1,-1 if (hc(ih) < hmaxvr) then nhvec=ih exit end if end do ! find the subgroup of symmorphic, non-magnetic symmetries lsym(:)=.false. do isym=1,nsymcrys if (tv0symc(isym).and.(lspnsymc(isym) == 1)) lsym(lsplsymc(isym))=.true. end do nsym=0 do isym=1,nsymlat if (lsym(isym)) then nsym=nsym+1 sym(:,:,nsym)=symlat(:,:,isym) end if end do if (reduceh) then ! find the subgroup of symmorphic, non-magnetic symmetries lsym(:)=.false. do isym=1,nsymcrys if (tv0symc(isym).and.(lspnsymc(isym) == 1)) lsym(lsplsymc(isym))=.true. end do nsym=0 do isym=1,nsymlat if (lsym(isym)) then nsym=nsym+1 sym(:,:,nsym)=symlat(:,:,isym) end if end do else ! use only the identity element if no reduction is required nsym=1 end if ! reduce the H-vector set with the symmetries if required if (nsym > 1) then ivh0(:,1:nhvec)=ivh(:,1:nhvec) hc0(1:nhvec)=hc(1:nhvec) vhc0(:,1:nhvec)=vhc(:,1:nhvec) kh=0 lh=nhvec do ih=1,nhvec do isym=1,nsym call i3mtv(sym(:,:,isym),ivh0(:,ih),iv(:)) do jh=1,kh k=abs(ivh(1,jh)-iv(1))+abs(ivh(2,jh)-iv(2))+abs(ivh(3,jh)-iv(3)) if (k == 0) then ivh(:,lh)=ivh0(:,ih) hc(lh)=hc0(ih) vhc(:,lh)=vhc0(:,ih) lh=lh-1 mulh(jh)=mulh(jh)+1 goto 10 end if end do end do kh=kh+1 ivh(:,kh)=ivh0(:,ih) hc(kh)=hc0(ih) vhc(:,kh)=vhc0(:,ih) mulh(kh)=1 10 continue end do nhvec=kh else mulh(:)=1 end if deallocate(idx,ivh0,vhc0,hc0) end subroutine elk-10.4.5/src/PaxHeaders/ylmrot.f900000644000000000000000000000013214760372376014106 xustar0030 mtime=1740764414.823361776 30 atime=1740764413.622355541 30 ctime=1740764414.823361776 elk-10.4.5/src/ylmrot.f900000644002504400250440000000371214760372376016633 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: ylmrot ! !INTERFACE: subroutine ylmrot(p,ang,lmax,ld,d) ! !INPUT/OUTPUT PARAMETERS: ! p : if p=-1 then the rotation matrix is improper (in,integer) ! ang : Euler angles; alpha, beta, gamma (in,real(3)) ! lmax : maximum angular momentum (in,integer) ! ld : leading dimension (in,integer) ! d : complex spherical harmonic rotation matrix (out,complex(ld,*)) ! !DESCRIPTION: ! Returns the rotation matrix in the basis of complex spherical harmonics ! given the three Euler angles, $(\alpha,\beta,\gamma)$, and the parity, $p$, ! of the rotation. The matrix is given by the formula ! $$ D^l_{m_1m_2}(\alpha,\beta,\gamma)=d^l_{m_1m_2}(\beta) ! e^{-i(m_1\alpha+m_2\gamma)}, $$ ! where $d$ is the rotation matrix about the $y$-axis. For improper rotations, ! i.e. those which are a combination of a rotation and inversion, $D$ is ! modified with $D^l_{m_1m_2}\rightarrow(-1)^l D^l_{m_1m_2}$. See the routines ! {\tt roteuler} and {\tt ylmroty}. ! ! !REVISION HISTORY: ! Created December 2008 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: p real(8), intent(in) :: ang(3) integer, intent(in) :: lmax,ld complex(8), intent(out) :: d(ld,*) ! local variables integer l,m1,m2 integer lm1,lm2,n real(8) t1 ! automatic arrays real(8) dy(ld,ld) ! generate the rotation matrix about the y-axis call ylmroty(ang(2),lmax,ld,dy) ! apply inversion if required if (p == -1) then do l=1,lmax,2 lm1=l**2+1 lm2=lm1+2*l dy(lm1:lm2,lm1:lm2)=-dy(lm1:lm2,lm1:lm2) end do end if ! rotation by alpha and gamma do l=0,lmax n=l*(l+1)+1 do m1=-l,l lm1=n+m1 do m2=-l,l lm2=n+m2 t1=-dble(m1)*ang(1)-dble(m2)*ang(3) d(lm1,lm2)=dy(lm1,lm2)*cmplx(cos(t1),sin(t1),8) end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/wxcplot.f900000644000000000000000000000013214760372376014260 xustar0030 mtime=1740764414.824361781 30 atime=1740764413.624355552 30 ctime=1740764414.824361781 elk-10.4.5/src/wxcplot.f900000644002504400250440000000253514760372376017007 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wxcplot use modmain implicit none ! initialise universal variables call init0 if (all(xcgrad /= [3,4,5])) then write(*,*) write(*,'("Error(wxcplot): meta-GGA not in use")') write(*,*) stop end if ! read the density and potentials from file call readstate ! write the potential plots to file select case(task) case(341) open(50,file='WXC1D.OUT',form='FORMATTED') open(51,file='WLINES.OUT',form='FORMATTED') call plot1d(50,51,1,wxcmt,wxcir) close(50) close(51) write(*,*) write(*,'("Info(wxcplot):")') write(*,'(" 1D meta-GGA exchange-correlation potential written to & &WXC1D.OUT")') write(*,'(" vertex location lines written to WLINES.OUT")') case(342) open(50,file='WXC2D.OUT',form='FORMATTED') call plot2d(.false.,50,1,wxcmt,wxcir) close(50) write(*,*) write(*,'("Info(wxcplot):")') write(*,'(" 2D meta-GGA exchange-correlation potential written to & &WXC2D.OUT")') case(343) open(50,file='WXC3D.OUT',form='FORMATTED') call plot3d(50,1,wxcmt,wxcir) close(50) write(*,*) write(*,'("Info(wxcplot):")') write(*,'(" 3D meta-GGA exchange-correlation potential written to & &WXC3D.OUT")') end select end subroutine elk-10.4.5/src/PaxHeaders/massnucl.f900000644000000000000000000000013214760372376014405 xustar0030 mtime=1740764414.825361787 30 atime=1740764413.625355557 30 ctime=1740764414.825361787 elk-10.4.5/src/massnucl.f900000644002504400250440000000373514760372376017137 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: massnucl ! !INTERFACE: elemental real(8) function massnucl(z) ! !INPUT/OUTPUT PARAMETERS: ! z : atomic number (in,real) ! !DESCRIPTION: ! Computes an approximate nuclear mass from the atomic number $Z$. The nuclear ! mass number, $A$, is first estimated using ! $$ A=4.467\times 10^{-3}Z^2+2.163 Z-1.168, $$ ! [D. Andrae in {\it Relativistic Electronic Structure Theory - Fundamentals} ! {\bf 11}, 203 (2002)]. Then the nuclear mass can be determined from: ! $$ M=Z m_p+N m_n-\frac{B}{c^2}, $$ ! where $m_p$ is the proton mass, $m_n$ is the neutron mass and $B$ is the ! nuclear binding energy. The binding energy is approximated by the ! Weizs\"{a}cker formula: ! $$ B=a_V A-a_S A^{2/3}-a_C Z^2 A^{-1/3}-a_{\rm sym}(Z-N)^2A^{-1} ! +B_p+B_{\rm shell}. $$ ! See F. Yang and J. H. Hamilton in {\it Modern Atomic and Nuclear Physics}, ! Revised Edition 2010, for details on the quantities in this formula. In this ! implementation, $B_p$ and $B_{\rm shell}$ are set to zero. ! ! !REVISION HISTORY: ! Created February 2014 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: z ! local variables ! coefficients for computing mass number real(8), parameter :: c2=4.467d-3, c1=2.163d0, c0=-1.168d0 ! Weizsacker coefficients in MeV real(8), parameter :: av=15.8d0, as=18.3d0, ac=0.72d0, asym=23.2d0 ! proton and neutron masses in MeV/c^2 (CODATA 2018) real(8), parameter :: mp=938.27208816d0 real(8), parameter :: mn=939.56542052d0 ! atomic mass unit in MeV/c^2 (CODATA 2018) real(8), parameter :: mu=931.49410242d0 real(8) za,n,a,b za=abs(z) ! approximate nuclear mass number if (za <= 1.d0) then a=1.d0 else a=abs(c2*za**2+c1*za+c0) end if n=a-za b=av*a-as*a**(2.d0/3.d0)-ac*(za**2)/a**(1.d0/3.d0)-asym*(za-n)**2/a massnucl=(za*mp+n*mn-b)/mu end function !EOC elk-10.4.5/src/PaxHeaders/gendmatk.f900000644000000000000000000000013214760372376014352 xustar0030 mtime=1740764414.826361792 30 atime=1740764413.627355567 30 ctime=1740764414.826361792 elk-10.4.5/src/gendmatk.f900000644002504400250440000000440214760372376017074 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendmatk(tspndg,tlmdg,lmin,lmax,ias,nst,idx,ngp,apwalm,evecfv, & evecsv,ld,dmat) use modmain implicit none ! arguments logical, intent(in) :: tspndg,tlmdg integer, intent(in) :: lmin,lmax,ias integer, intent(in) :: nst,idx(*),ngp(nspnfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) integer, intent(in) :: ld complex(8), intent(out) :: dmat(ld,nspinor,ld,nspinor,nst) ! local variables integer ispn,jspn,ist,is integer nrc,nrci,irco integer l,lma,lmb,lm1,lm2 integer npci,ni,no,i1,i2 complex(8) zsm ! allocatable arrays complex(8), allocatable :: wfmt(:,:,:) if (lmin < 0) then write(*,*) write(*,'("Error(gendmatk): lmin < 0 : ",I8)') lmin write(*,*) stop end if if (lmax > lmaxo) then write(*,*) write(*,'("Error(gendmatk): lmax > lmaxo : ",2I8)') lmax,lmaxo write(*,*) stop end if is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) irco=nrci+1 npci=npcmti(is) ni=npci-1 no=npcmt(is)-npci-1 ! generate the second-variational wavefunctions allocate(wfmt(npcmtmax,nspinor,nst)) call wfmtsv(.true.,lradstp,is,ias,nst,idx,ngp,apwalm,evecfv,evecsv,npcmtmax, & wfmt) ! zero the density matrix dmat(:,:,:,:,:)=0.d0 ! loop over second-variational states do ist=1,nst do ispn=1,nspinor do jspn=1,nspinor if (tspndg.and.(ispn /= jspn)) cycle do l=lmin,lmax lma=l**2+1; lmb=lma+2*l do lm1=lma,lmb do lm2=lma,lmb if (tlmdg.and.(lm1 /= lm2)) cycle if (l <= lmaxi) then zsm=sum(wfmt(lm1:lm1+ni:lmmaxi,ispn,ist) & *conjg(wfmt(lm2:lm2+ni:lmmaxi,jspn,ist))*wr2cmt(1:nrci,is)) else zsm=0.d0 end if i1=npci+lm1; i2=npci+lm2 zsm=zsm+sum(wfmt(i1:i1+no:lmmaxo,ispn,ist) & *conjg(wfmt(i2:i2+no:lmmaxo,jspn,ist))*wr2cmt(irco:nrc,is)) dmat(lm1,ispn,lm2,jspn,ist)=zsm end do end do end do end do end do ! end loop over second-variational states end do deallocate(wfmt) end subroutine elk-10.4.5/src/PaxHeaders/rfplot.f900000644000000000000000000000013214760372376014066 xustar0030 mtime=1740764414.828361802 30 atime=1740764413.629355577 30 ctime=1740764414.828361802 elk-10.4.5/src/rfplot.f900000644002504400250440000000774214760372376016622 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfplot(np,vpl,rfmt,rfir,fp) use modmain use modomp implicit none ! arguments integer, intent(in) :: np real(8), intent(in) :: vpl(3,np),rfmt(npmtmax,natmtot),rfir(ngtot) real(8), intent(out) :: fp(np) ! local variables integer ias,is,ip,nthd ! allocatable arrays real(8), allocatable :: rfmt1(:,:,:) complex(8), allocatable :: zfft(:) ! unpack the muffin-tin function allocate(rfmt1(lmmaxo,nrmtmax,natmtot)) call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call rfmtpack(.false.,nrmt(is),nrmti(is),rfmt(:,ias),rfmt1(:,:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! Fourier transform rfir to G-space allocate(zfft(ngtot)) zfft(1:ngtot)=rfir(1:ngtot) call zfftifc(3,ngridg,-1,zfft) ! begin loop over all points call holdthd(np,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ip=1,np call rfip(ip) end do !$OMP END PARALLEL DO call freethd(nthd) deallocate(rfmt1,zfft) return contains subroutine rfip(ip) implicit none ! arguments integer, intent(in) :: ip ! local variables integer is,ia,ias,nr,nri integer ir0,ir,lmax,l,m,lm integer ig,ifg,i1,i2,i3,i,j real(8) rmt2,r,sm,ya(4),t1 real(8) v1(3),v2(3),v3(3),v4(3),v5(3) ! automatic arrays real(8) rlm(lmmaxo) v2(1:3)=vpl(1:3,ip) call r3frac(epslat,v2) ! convert point to Cartesian coordinates call r3mv(avec,v2,v1) ! check if point is in a muffin-tin do is=1,nspecies nr=nrmt(is) nri=nrmti(is) rmt2=rmt(is)**2 do ia=1,natoms(is) ias=idxas(ia,is) v2(1:3)=v1(1:3)-atposc(1:3,ia,is) do i1=-1,1 v3(1:3)=v2(1:3)+dble(i1)*avec(1:3,1) do i2=-1,1 v4(1:3)=v3(1:3)+dble(i2)*avec(1:3,2) do i3=-1,1 v5(1:3)=v4(1:3)+dble(i3)*avec(1:3,3) t1=v5(1)**2+v5(2)**2+v5(3)**2 if (t1 < rmt2) then r=sqrt(t1) call genrlmv(lmaxo,v5,rlm) do ir=1,nr if (rsp(ir,is) >= r) then if (ir <= 3) then ir0=1 else if (ir > nr-2) then ir0=nr-3 else ir0=ir-2 end if r=max(r,rsp(1,is)) if (ir0 <= nri) then lmax=lmaxi else lmax=lmaxo end if sm=0.d0 lm=0 do l=0,lmax do m=-l,l lm=lm+1 do j=1,4 i=ir0+j-1 ya(j)=rfmt1(lm,i,ias) end do t1=poly4(rsp(ir0,is),ya,r) sm=sm+t1*rlm(lm) end do end do goto 10 end if end do end if end do end do end do end do end do ! otherwise use direct Fourier transform of interstitial function sm=0.d0 !$OMP SIMD PRIVATE(ifg,t1) REDUCTION(+:sm) do ig=1,ngvec ifg=igfft(ig) t1=vgc(1,ig)*v1(1)+vgc(2,ig)*v1(2)+vgc(3,ig)*v1(3) sm=sm+dble(zfft(ifg)*cmplx(cos(t1),sin(t1),8)) end do 10 continue fp(ip)=sm end subroutine pure real(8) function poly4(xa,ya,x) implicit none ! arguments real(8), intent(in) :: xa(4),ya(4),x ! local variables real(8) x0,x1,x2,x3,y0,y1,y2,y3 real(8) c1,c2,c3,t0,t1,t2,t3,t4,t5,t6 ! evaluate the polynomial coefficients x0=xa(1) x1=xa(2)-x0; x2=xa(3)-x0; x3=xa(4)-x0 y0=ya(1) y1=ya(2)-y0; y2=ya(3)-y0; y3=ya(4)-y0 t4=x1-x2; t5=x1-x3; t6=x2-x3 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=1.d0/(x2*t3*t4*t5*t6) t3=t3*y2 c3=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 c2=t1*(t5-t4)+t2*(t6-t5)+t3*(t4-t6) c1=t1*(x2*t4-x1*t5)+t2*(x3*t5-x2*t6)+t3*(x1*t6-x3*t4) t1=x-x0 ! evaluate the polynomial poly4=y0+t0*t1*(c1+t1*(c2+c3*t1)) end function end subroutine elk-10.4.5/src/PaxHeaders/strainabg.f900000644000000000000000000000013214760372376014532 xustar0030 mtime=1740764414.829361808 30 atime=1740764413.630355583 30 ctime=1740764414.829361808 elk-10.4.5/src/strainabg.f900000644002504400250440000000241314760372376017254 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine strainabg use modmain use modgw use modvars implicit none integer is,ia,ig real(8) ta(3,3),tb(3,3),vc(3) ! compute the strained lattice vectors if ((istrain >= 1).and.(istrain <= nstrain)) then avec(1:3,1:3)=avec0(1:3,1:3)+deltast*strain(1:3,1:3,istrain) else if (tavref) then avec(1:3,1:3)=avec0(1:3,1:3) else return end if ! generate the strained reciprocal lattice vectors and unit cell volume call reciplat(avec,bvec,omega,omegabz) ! determine the transformation matrix to the strained vectors call r3mm(avec,ainv,ta) call r3mm(bvec,binv,tb) ! recalculate all required variables which depend on avec call r3minv(avec,ainv) call r3minv(bvec,binv) call r3mv(bvec,vqlss,vqcss) do is=1,nspecies do ia=1,natoms(is) call r3mv(avec,atposl(:,ia,is),atposc(:,ia,is)) end do end do call r3mv(bvec,vecql,vecqc) call r3mv(ainv,efieldc,efieldl) call r3mv(ainv,afieldc,afieldl) call symmetry ! apply the transformation matrix to the G-vectors do ig=1,ngtot vc(1:3)=vgc(1:3,ig) call r3mv(tb,vc,vgc(:,ig)) gc(ig)=sqrt(vgc(1,ig)**2+vgc(2,ig)**2+vgc(3,ig)**2) end do end subroutine elk-10.4.5/src/PaxHeaders/eveqnit.f900000644000000000000000000000013214760372376014233 xustar0030 mtime=1740764414.830361813 30 atime=1740764413.631355588 30 ctime=1740764414.830361813 elk-10.4.5/src/eveqnit.f900000644002504400250440000001304214760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnit(nmatp,ngp,igpig,vpl,vgpl,vgpc,apwalm,evalfv,evecfv) use modmain use modomp implicit none ! arguments integer, intent(in) :: nmatp,ngp,igpig(ngkmax) real(8), intent(in) :: vpl(3),vgpl(3,ngkmax),vgpc(3,ngkmax) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) real(8), intent(out) :: evalfv(nstfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv) ! local variables integer ns,ist,it,j integer is,ias,nthd integer lwork,info real(8) rmax,t1 real(8) ts1,ts0 ! allocatable arrays real(8), allocatable :: w(:),rwork(:) complex(8), allocatable :: h(:,:),o(:,:),hv(:,:),ov(:,:) complex(8), allocatable :: u(:,:),hu(:,:),ou(:,:) complex(8), allocatable :: hs(:,:),os(:,:),work(:) ! external functions real(8), external :: ddot ns=2*nstfv if (iscl >= 2) then ! read in the eigenvalues/vectors from file call getevalfv(filext,0,vpl,evalfv) call getevecfv(filext,0,vpl,vgpl,evecfv) else ! initialise the eigenvectors to canonical basis vectors evecfv(1:nmatp,1:nstfv)=0.d0 do ist=1,nstfv evecfv(ist,ist)=1.d0 end do end if ! compute Hamiltonian and overlap matrices call timesec(ts0) allocate(h(nmatp,nmatp),o(nmatp,nmatp)) call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP PRIVATE(j,ias,is) & !$OMP NUM_THREADS(nthd) !$OMP SECTION ! Hamiltonian call hmlistl(ngp,igpig,vgpc,nmatp,h) do j=ngp+1,nmatp h(1:j,j)=0.d0 end do do ias=1,natmtot is=idxis(ias) call hmlaa(tefvr,is,ias,ngp,apwalm(:,:,:,ias),nmatp,h) call hmlalo(is,ias,ngp,apwalm(:,:,:,ias),nmatp,h) call hmllolo(is,ias,ngp,nmatp,h) end do !$OMP SECTION ! overlap call olpistl(ngp,igpig,nmatp,o) do j=ngp+1,nmatp o(1:j,j)=0.d0 end do do ias=1,natmtot is=idxis(ias) call olpaa(tefvr,is,ngp,apwalm(:,:,:,ias),nmatp,o) call olpalo(is,ias,ngp,apwalm(:,:,:,ias),nmatp,o) call olplolo(is,ias,ngp,nmatp,o) end do !$OMP END PARALLEL SECTIONS call freethd(nthd) call timesec(ts1) !$OMP ATOMIC timemat=timemat+ts1-ts0 call timesec(ts0) allocate(w(ns),rwork(3*ns)) allocate(hv(nmatp,nstfv),ov(nmatp,nstfv)) allocate(u(nmatp,nstfv),hu(nmatp,nstfv),ou(nmatp,nstfv)) allocate(hs(ns,ns),os(ns,ns)) lwork=2*ns allocate(work(lwork)) call holdthd(nstfv,nthd) ! iteration loop !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(it,ist,t1) & !$OMP NUM_THREADS(nthd) do it=1,maxitefv !$OMP SINGLE rmax=0.d0 !$OMP END SINGLE !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv ! operate with O on the current eigenvector call zhemv('U',nmatp,zone,o,nmatp,evecfv(:,ist),1,zzero,ov(:,ist),1) ! normalise the eigenvector t1=ddot(2*nmatp,evecfv(:,ist),1,ov(:,ist),1) if (t1 > 0.d0) then t1=1.d0/sqrt(t1) call zdscal(nmatp,t1,evecfv(:,ist),1) call zdscal(nmatp,t1,ov(:,ist),1) end if ! operate with H on the current eigenvector call zhemv('U',nmatp,zone,h,nmatp,evecfv(:,ist),1,zzero,hv(:,ist),1) ! estimate the eigenvalue t1=ddot(2*nmatp,evecfv(:,ist),1,hv(:,ist),1) if ((iscl <= 1).and.(it == 1)) then evalfv(ist)=t1 else evalfv(ist)=(1.d0-befvit)*evalfv(ist)+befvit*t1 end if ! compute the residual |u> = (H - eO)|v> call zcopy(nmatp,hv(:,ist),1,u(:,ist),1) t1=-evalfv(ist) u(1:nmatp,ist)=u(1:nmatp,ist)+t1*ov(1:nmatp,ist) ! apply the overlap matrix to the residual call zhemv('U',nmatp,zone,o,nmatp,u(:,ist),1,zzero,ou(:,ist),1) ! compute the overlap of the residual with itself t1=ddot(2*nmatp,u(:,ist),1,ou(:,ist),1) !$OMP ATOMIC rmax=max(rmax,t1) ! normalise the residual if (t1 > 0.d0) then t1=1.d0/sqrt(t1) call zdscal(nmatp,t1,u(:,ist),1) call zdscal(nmatp,t1,ou(:,ist),1) end if ! apply the Hamiltonian matrix to the residual call zhemv('U',nmatp,zone,h,nmatp,u(:,ist),1,zzero,hu(:,ist),1) end do !$OMP END DO ! compute the Hamiltonian and overlap matrices in the subspace formed by the ! eigenvectors and their residuals !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv call zgemv('C',nmatp,nstfv,zone,evecfv,nmatmax,hv(:,ist),1,zzero, & hs(1,ist),1) call zgemv('C',nmatp,nstfv,zone,evecfv,nmatmax,hu(:,ist),1,zzero, & hs(1,nstfv+ist),1) call zgemv('C',nmatp,nstfv,zone,u,nmatp,hu(:,ist),1,zzero, & hs(nstfv+1,nstfv+ist),1) end do !$OMP END DO NOWAIT !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv call zgemv('C',nmatp,nstfv,zone,evecfv,nmatmax,ov(:,ist),1,zzero, & os(1,ist),1) call zgemv('C',nmatp,nstfv,zone,evecfv,nmatmax,ou(:,ist),1,zzero, & os(1,nstfv+ist),1) call zgemv('C',nmatp,nstfv,zone,u,nmatp,ou(:,ist),1,zzero, & os(nstfv+1,nstfv+ist),1) end do !$OMP END DO ! solve the generalised eigenvalue problem in the subspace (one thread only) !$OMP SINGLE call zhegv(1,'V','U',ns,hs,ns,os,ns,w,work,lwork,rwork,info) !$OMP END SINGLE if (info /= 0) exit ! construct the new eigenvectors !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv call zgemv('N',nmatp,nstfv,zone,evecfv,nmatmax,hs(1,ist),1,zzero, & ov(:,ist),1) call zgemv('N',nmatp,nstfv,zone,u,nmatp,hs(nstfv+1,ist),1,zone,ov(:,ist),1) end do !$OMP END DO !$OMP DO SCHEDULE(DYNAMIC) do ist=1,nstfv call zcopy(nmatp,ov(:,ist),1,evecfv(:,ist),1) end do !$OMP END DO ! check for convergence !$OMP SINGLE rmax=sqrt(abs(rmax)/dble(nmatp)) !$OMP END SINGLE if ((it >= minitefv).and.(rmax < epsefvit)) exit ! end iteration loop end do !$OMP END PARALLEL call freethd(nthd) deallocate(w,rwork,h,o,hv,ov) deallocate(u,hu,ou,hs,os,work) call timesec(ts1) !$OMP ATOMIC timefv=timefv+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/oepmain.f900000644000000000000000000000013214760372376014210 xustar0030 mtime=1740764414.831361818 30 atime=1740764413.633355598 30 ctime=1740764414.831361818 elk-10.4.5/src/oepmain.f900000644002504400250440000001324514760372376016737 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine oepmain use modmain use modmpi use modomp implicit none ! local variables integer ik,idm,is,ias integer nrc,nrci,np,npc integer n,nthd,it real(8) resp,t1 ! automatic arrays real(8) rfmt2(npcmtmax) ! allocatable arrays real(8), allocatable :: rfmt1(:,:),rfir(:) real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) complex(8), allocatable :: vclcv(:,:,:,:),vclvv(:,:,:) ! external functions real(8), external :: rfint,rfinpc if (iscl < 1) return ! calculate Coulomb matrix elements allocate(vclcv(ncrmax,natmtot,nstsv,nkpt),vclvv(nstsv,nstsv,nkpt)) call oepvcl(vclcv,vclvv) ! allocate local arrays allocate(rfmt1(npmtmax,natmtot),rfir(ngtot)) if (spinpol) then allocate(rvfmt(npmtmax,natmtot,ndmag),rvfir(ngtot,ndmag)) end if ! zero initial exchange potential and magnetic field vxmt(:,:)=0.d0 vxir(:)=0.d0 if (spinpol) then bxmt(:,:,:)=0.d0 bxir(:,:)=0.d0 end if !------------------------------! ! start iteration loop ! !------------------------------! do it=1,maxitoep if (mp_mpi.and.(mod(it,10) == 0)) then write(*,'("Info(oepmain): done ",I4," iterations of ",I4)') it,maxitoep end if ! zero the residuals dvxmt(:,:)=0.d0 dvxir(:)=0.d0 if (spinpol) then dbxmt(:,:,:)=0.d0 dbxir(:,:)=0.d0 end if ! calculate the k-dependent residuals call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call oepresk(ik,vclcv,vclvv) end do !$OMP END PARALLEL DO call freethd(nthd) ! add residuals from each process and redistribute if (np_mpi > 1) then n=npcmtmax*natmtot call mpi_allreduce(mpi_in_place,dvxmt,n,mpi_double_precision,mpi_sum, & mpicom,ierror) call mpi_allreduce(mpi_in_place,dvxir,ngtot,mpi_double_precision, & mpi_sum,mpicom,ierror) if (spinpol) then n=n*ndmag call mpi_allreduce(mpi_in_place,dbxmt,n,mpi_double_precision,mpi_sum, & mpicom,ierror) n=ngtot*ndmag call mpi_allreduce(mpi_in_place,dbxir,n,mpi_double_precision,mpi_sum, & mpicom,ierror) end if end if ! convert muffin-tin residuals to spherical harmonics call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is,nrc,nrci,idm) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) call rfsht(nrc,nrci,dvxmt(:,ias),rfmt1(:,ias)) do idm=1,ndmag call rfsht(nrc,nrci,dbxmt(:,ias,idm),rvfmt(:,ias,idm)) end do end do !$OMP END PARALLEL DO call freethd(nthd) ! symmetrise the residuals call symrf(nrcmt,nrcmti,npcmt,ngridg,ngtot,ngvec,nfgrz,igfft,igrzf,npmtmax, & rfmt1,dvxir) if (spinpol) then call symrvf(.true.,ncmag,nrcmt,nrcmti,npcmt,ngridg,ngtot,ngvec,nfgrz,igfft,& igrzf,npmtmax,rvfmt,ngtot,dbxir) end if ! magnitude of residuals resoep=rfinpc(npmtmax,rfmt1,dvxir,rfmt1,dvxir) do idm=1,ndmag t1=rfinpc(npmtmax,rvfmt(:,:,idm),dbxir(:,idm),rvfmt(:,:,idm),dbxir(:,idm)) resoep=resoep+t1 end do resoep=sqrt(resoep)/omega ! update the step size if (it >= 2) then ! check residual against previous value if (resoep < resp) then tauoep=tauoep+tau0oep else tauoep=tau0oep end if end if ! store previous residual resp=resoep ! update exchange potential and magnetic field call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(rfmt2,is,nrc,nrci,npc,idm) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! convert residual to spherical coordinates call rbsht(nrc,nrci,rfmt1(:,ias),rfmt2) ! subtract from exchange potential vxmt(1:npc,ias)=vxmt(1:npc,ias)-tauoep*rfmt2(1:npc) ! repeat for exchange magnetic field do idm=1,ndmag call rbsht(nrc,nrci,rvfmt(:,ias,idm),rfmt2) bxmt(1:npc,ias,idm)=bxmt(1:npc,ias,idm)-tauoep*rfmt2(1:npc) end do end do !$OMP END PARALLEL DO call freethd(nthd) vxir(:)=vxir(:)-tauoep*dvxir(:) do idm=1,ndmag bxir(:,idm)=bxir(:,idm)-tauoep*dbxir(:,idm) end do ! end iteration loop end do ! convert the exchange potential and field to spherical harmonics call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is,nrc,nrci,idm) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) call rfsht(nrc,nrci,vxmt(:,ias),rfmt1(:,ias)) do idm=1,ndmag call rfsht(nrc,nrci,bxmt(:,ias,idm),rvfmt(:,ias,idm)) end do end do !$OMP END PARALLEL DO call freethd(nthd) ! convert potential and field from a coarse to a fine radial mesh call rfmtctof(rfmt1) do idm=1,ndmag call rfmtctof(rvfmt(:,:,idm)) end do ! add to existing (density derived) correlation potential and field do ias=1,natmtot is=idxis(ias) np=npmt(is) vxcmt(1:np,ias)=vxcmt(1:np,ias)+rfmt1(1:np,ias) do idm=1,ndmag bxcmt(1:np,ias,idm)=bxcmt(1:np,ias,idm)+rvfmt(1:np,ias,idm) end do end do vxcir(:)=vxcir(:)+vxir(:) do idm=1,ndmag bxcir(:,idm)=bxcir(:,idm)+bxir(:,idm) end do ! symmetrise the exchange potential and field call symrf(nrmt,nrmti,npmt,ngridg,ngtot,ngvec,nfgrz,igfft,igrzf,npmtmax,vxcmt, & vxcir) if (spinpol) then call symrvf(.true.,ncmag,nrmt,nrmti,npmt,ngridg,ngtot,ngvec,nfgrz,igfft, & igrzf,npmtmax,bxcmt,ngtot,bxcir) end if deallocate(rfmt1,rfir,vclcv,vclvv) if (spinpol) deallocate(rvfmt,rvfir) ! set the constant part of the exchange potential equal to zero call rfint0(0.d0,vxcmt,vxcir) end subroutine elk-10.4.5/src/PaxHeaders/rdirac.f900000644000000000000000000000013214760372376014024 xustar0030 mtime=1740764414.833361828 30 atime=1740764413.635355609 30 ctime=1740764414.833361828 elk-10.4.5/src/rdirac.f900000644002504400250440000000712514760372376016553 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rdirac ! !INTERFACE: subroutine rdirac(sol,n,l,k,nr,r,vr,eval,g0,f0) ! !INPUT/OUTPUT PARAMETERS: ! sol : speed of light in atomic units (in,real) ! n : principal quantum number (in,integer) ! l : quantum number l (in,integer) ! k : quantum number k (l or l+1) (in,integer) ! nr : number of radial mesh points (in,integer) ! r : radial mesh (in,real(nr)) ! vr : potential on radial mesh (in,real(nr)) ! eval : eigenvalue without rest-mass energy (inout,real) ! g0 : major component of the radial wavefunction (out,real(nr)) ! f0 : minor component of the radial wavefunction (out,real(nr)) ! !DESCRIPTION: ! Finds the solution to the radial Dirac equation for a given potential $v(r)$ ! and quantum numbers $n$, $k$ and $l$. The method involves integrating the ! equation using the predictor-corrector method and adjusting $E$ until the ! number of nodes in the wavefunction equals $n-l-1$. The calling routine must ! provide an initial estimate for the eigenvalue. Note that the arrays ! {\tt g0} and {\tt f0} represent the radial functions multiplied by $r$. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: sol integer, intent(in) :: n,l,k,nr real(8), intent(in) :: r(nr),vr(nr) real(8), intent(inout) :: eval real(8), intent(out) :: g0(nr),f0(nr) ! local variables integer, parameter :: maxit=2000 integer kpa,it,ir integer nn,nnd,nndp ! energy convergence tolerance real(8), parameter :: eps=1.d-12 real(8) t1,de ! automatic arrays real(8) g1(nr),f1(nr),fr(nr) ! external functions real(8), external :: splint if (k < 1) then write(*,*) write(*,'("Error(rdirac): k < 1 : ",I8)') k write(*,*) stop end if if (k > n) then write(*,*) write(*,'("Error(rdirac): incompatible n and k : ",2I8)') n,k write(*,*) stop end if if ((k == n).and.(l /= k-1)) then write(*,*) write(*,'("Error(rdirac): incompatible n, k and l : ",3I8)') n,k,l write(*,*) stop end if if (k == l) then kpa=k else if (k == l+1) then kpa=-k else write(*,*) write(*,'("Error(rdirac): incompatible l and k : ",2I8)') l,k write(*,*) stop end if if (nr < 4) then write(*,*) write(*,'("Error(rdirac): nr < 4 : ",I8)') nr write(*,*) stop end if de=1.d0 nndp=0 do it=1,maxit ! integrate the Dirac equation call rdiracint(sol,kpa,eval,nr,r,vr,nn,g0,g1,f0,f1) ! check the number of nodes nnd=nn-(n-l-1) if (nnd > 0) then eval=eval-de else eval=eval+de end if if (it > 1) then if ((nnd /= 0).or.(nndp /= 0)) then if (nnd*nndp < 1) then de=de*0.5d0 else de=de*1.1d0 end if end if end if nndp=nnd if (de < eps*(abs(eval)+1.d0)) goto 10 end do write(*,*) write(*,'("Warning(rdirac): maximum iterations exceeded")') 10 continue ! find effective infinity and set wavefunction to zero after that point ! major component do ir=nr,2,-1 if ((g0(ir-1)*g0(ir) < 0.d0).or.(g1(ir-1)*g1(ir) < 0.d0)) then g0(ir:nr)=0.d0 exit end if end do ! minor component do ir=nr,2,-1 if ((f0(ir-1)*f0(ir) < 0.d0).or.(f1(ir-1)*f1(ir) < 0.d0)) then f0(ir:nr)=0.d0 exit end if end do ! normalise do ir=1,nr fr(ir)=g0(ir)**2+f0(ir)**2 end do t1=splint(nr,r,fr) t1=sqrt(abs(t1)) if (t1 <= 0.d0) then write(*,*) write(*,'("Error(rdirac): zero wavefunction")') write(*,*) stop end if t1=1.d0/t1 g0(1:nr)=t1*g0(1:nr) f0(1:nr)=t1*f0(1:nr) end subroutine !EOC elk-10.4.5/src/PaxHeaders/bandstr.f900000644000000000000000000000013214760372376014215 xustar0030 mtime=1740764414.834361833 30 atime=1740764413.636355614 30 ctime=1740764414.834361833 elk-10.4.5/src/bandstr.f900000644002504400250440000001540714760372376016746 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: bandstr ! !INTERFACE: subroutine bandstr ! !USES: use modmain use modomp ! !DESCRIPTION: ! Produces a band structure along the path in reciprocal space which connects ! the vertices in the array {\tt vvlp1d}. The band structure is obtained from ! the second-variational eigenvalues and is written to the file {\tt BAND.OUT} ! with the Fermi energy set to zero. If required, band structures are plotted ! to files {\tt BAND\_Sss\_Aaaaa.OUT} for atom {\tt aaaa} of species {\tt ss}, ! which include the band characters for each $l$ component of that atom in ! columns 4 onwards. Column 3 contains the sum over $l$ of the characters. ! Vertex location lines are written to {\tt BANDLINES.OUT}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! local variables integer ik,ist,ispn,is,ia,ias integer lmax,lmmax,l,m,lm,iv,nthd real(8) emin,emax,sm,t1 character(256) fname ! allocatable arrays real(8), allocatable :: evalfv(:,:) ! low precision for band character array saves memory real(4), allocatable :: bc(:,:,:,:) complex(8), allocatable :: dmat(:,:,:,:,:),apwalm(:,:,:,:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) ! initialise universal variables call init0 call init1 ! maximum angular momentum for band character lmax=min(3,lmaxo) lmmax=(lmax+1)**2 if (task == 21) then allocate(bc(0:lmax,natmtot,nstsv,nkpt)) else if (task == 22) then allocate(bc(lmmax,natmtot,nstsv,nkpt)) else if (task == 23) then allocate(bc(nspinor,natmtot,nstsv,nkpt)) end if ! read density and potentials from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! begin parallel loop over k-points call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evalfv,evecfv,evecsv) & !$OMP PRIVATE(dmat,apwalm,ist,ispn) & !$OMP PRIVATE(ias,l,m,lm,sm) & !$OMP NUM_THREADS(nthd) allocate(evalfv(nstfv,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) if (task >= 21) then allocate(dmat(lmmax,nspinor,lmmax,nspinor,nstsv)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) end if !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt !$OMP CRITICAL(bandstr_) write(*,'("Info(bandstr): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(bandstr_) ! solve the first- and second-variational eigenvalue equations call eveqn(ik,evalfv,evecfv,evecsv) ! compute the band characters if required if (task >= 21) then ! find the matching coefficients do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! average band character over spin and m for all atoms do ias=1,natmtot ! generate the diagonal of the density matrix call gendmatk(.true.,.true.,0,lmax,ias,nstsv,[0],ngk(:,ik),apwalm,evecfv,& evecsv,lmmax,dmat) do ist=1,nstsv if (task == 21) then ! l character of band lm=0 do l=0,lmax sm=0.d0 do m=-l,l lm=lm+1 do ispn=1,nspinor sm=sm+dble(dmat(lm,ispn,lm,ispn,ist)) end do end do bc(l,ias,ist,ik)=real(sm) end do else if (task == 22) then ! (l,m) character of band lm=0 do l=0,lmax do m=-l,l lm=lm+1 sm=0.d0 do ispn=1,nspinor sm=sm+dble(dmat(lm,ispn,lm,ispn,ist)) end do bc(lm,ias,ist,ik)=real(sm) end do end do else ! spin character of band do ispn=1,nspinor sm=0.d0 lm=0 do l=0,lmax do m=-l,l lm=lm+1 sm=sm+dble(dmat(lm,ispn,lm,ispn,ist)) end do end do bc(ispn,ias,ist,ik)=real(sm) end do end if end do end do end if ! end loop over k-points end do !$OMP END DO deallocate(evalfv,evecfv,evecsv) if (task >= 21) deallocate(dmat,apwalm) !$OMP END PARALLEL call freethd(nthd) ! subtract the Fermi energy evalsv(:,:)=evalsv(:,:)-efermi ! find the minimum and maximum eigenvalues emin=minval(evalsv(:,:)) emax=maxval(evalsv(:,:)) t1=(emax-emin)*0.5d0 emin=emin-t1 emax=emax+t1 ! output the band structure if (task == 20) then open(50,file='BAND.OUT',form='FORMATTED',action='WRITE') do ist=1,nstsv do ik=1,nkpt write(50,'(2G18.10)') dpp1d(ik),evalsv(ist,ik) end do write(50,*) end do close(50) write(*,*) write(*,'("Info(bandstr):")') write(*,'(" Band structure plot written to BAND.OUT")') else do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(fname,'("BAND_S",I2.2,"_A",I4.4,".OUT")') is,ia open(50,file=trim(fname),form='FORMATTED',action='WRITE') do ist=1,nstsv do ik=1,nkpt if (task == 21) then ! sum band character over l to find total atomic character sm=0.d0 do l=0,lmax sm=sm+bc(l,ias,ist,ik) end do write(50,'(2G18.10,5F12.6)') dpp1d(ik),evalsv(ist,ik),sm, & (bc(l,ias,ist,ik),l=0,lmax) else if (task == 22) then write(50,'(2G18.10,16F12.6)') dpp1d(ik),evalsv(ist,ik), & (bc(lm,ias,ist,ik),lm=1,lmmax) else write(50,'(2G18.10,2F12.6)') dpp1d(ik),evalsv(ist,ik), & (bc(ispn,ias,ist,ik),ispn=1,nspinor) end if end do write(50,*) end do close(50) end do end do write(*,*) write(*,'("Info(bandstr):")') write(*,'(" Band structure plot written to BAND_Sss_Aaaaa.OUT")') write(*,'(" for all species and atoms")') write(*,*) write(*,'(" Columns in the file are :")') if (task == 21) then write(*,'(" distance, eigenvalue, total atomic character, l character & &(l = 0...",I1,")")') lmax else if (task == 22) then write(*,'(" distance, eigenvalue, (l,m) character & &(l = 0...",I1,", m = -l...l)")') lmax else write(*,'(" distance, eigenvalue, spin-up and spin-down characters")') end if end if write(*,*) write(*,'(" Fermi energy is at zero in plot")') ! output the vertex location lines open(50,file='BANDLINES.OUT',form='FORMATTED',action='WRITE') do iv=1,nvp1d write(50,'(2G18.10)') dvp1d(iv),emin write(50,'(2G18.10)') dvp1d(iv),emax write(50,*) end do close(50) write(*,*) write(*,'(" Vertex location lines written to BANDLINES.OUT")') if (task >= 21) deallocate(bc) end subroutine !EOC elk-10.4.5/src/PaxHeaders/sfacinit.f900000644000000000000000000000013214760372376014360 xustar0030 mtime=1740764414.835361839 30 atime=1740764413.638355624 30 ctime=1740764414.835361839 elk-10.4.5/src/sfacinit.f900000644002504400250440000000351314760372376017104 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 A. I. Baranov and F. Wagner. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine sfacinit use modmain use modpw implicit none ! local variables logical trhonorm0 integer ik,ist,is,ias ! allocatable arrays real(8), allocatable :: occcr0(:,:) ! initialise universal variables call init0 call init1 ! read density and potentials from file call readstate ! use existing density if wsfac is default if ((wsfac(1) <= -1.d6).and.(wsfac(2) >= 1.d6)) goto 10 ! make a copy of the core state occupation numbers allocate(occcr0(nstspmax,natmtot)) occcr0(:,:)=occcr(:,:) ! zero the core state occupation numbers for eigenvalues not in energy window do ias=1,natmtot is=idxis(ias) do ist=1,nstsp(is) if (spcore(ist,is)) then if ((evalcr(ist,ias) < wsfac(1)).or.(evalcr(ist,ias) > wsfac(2))) then occcr(ist,ias)=0.d0 end if end if end do end do ! generate the core wavefunctions and densities call gencore ! restore the core state occupation numbers occcr(:,:)=occcr0(:,:) deallocate(occcr0) ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr do ik=1,nkpt ! get the eigenvalues and occupation numbers from file call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) ! zero occupation numbers for eigenvalues not in energy window do ist=1,nstsv if ((evalsv(ist,ik) < wsfac(1)).or.(evalsv(ist,ik) > wsfac(2))) then occsv(ist,ik)=0.d0 end if end do end do ! computed density should not be normalised trhonorm0=trhonorm trhonorm=.false. ! generate the density and magnetisation call rhomag trhonorm=trhonorm0 10 continue ! generate the H-vectors call genhvec end subroutine elk-10.4.5/src/PaxHeaders/findscq.f900000644000000000000000000000013214760372376014207 xustar0030 mtime=1740764414.837361849 30 atime=1740764413.640355635 30 ctime=1740764414.837361849 elk-10.4.5/src/findscq.f900000644002504400250440000000677314760372376016746 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine findscq(iq,nsc,vsc) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq integer, intent(out) :: nsc real(8), intent(out) :: vsc(3,nqptnr) ! local variables integer i1,i2,i3 integer scl(3,3),i,n real(8) dmin,t1 real(8) v1(3),v2(3) ! check for Gamma-point phonon if (tphq0) then scl(:,:)=0 scl(1,1)=1 scl(2,2)=1 scl(3,3)=1 nsc=1 goto 10 end if ! find the first lattice vector dmin=1.d8 do i1=-ngridq(1),ngridq(1) do i2=-ngridq(2),ngridq(2) do i3=-ngridq(3),ngridq(3) t1=dble(i1)*vql(1,iq)+dble(i2)*vql(2,iq)+dble(i3)*vql(3,iq) if (abs(t1-nint(t1)) < epslat) then v1(:)=dble(i1)*avec0(:,1)+dble(i2)*avec0(:,2)+dble(i3)*avec0(:,3) t1=sqrt(v1(1)**2+v1(2)**2+v1(3)**2) if ((t1 < dmin).and.(t1 > epslat)) then scl(1,1)=i1 scl(2,1)=i2 scl(3,1)=i3 dmin=t1 end if end if end do end do end do ! find the second lattice vector dmin=1.d8 do i1=-ngridq(1),ngridq(1) do i2=-ngridq(2),ngridq(2) do i3=-ngridq(3),ngridq(3) t1=dble(i1)*vql(1,iq)+dble(i2)*vql(2,iq)+dble(i3)*vql(3,iq) if (abs(t1-nint(t1)) < epslat) then ! area defined by first two lattice vectors n=(i2*scl(3,1)-i3*scl(2,1))**2 & +(i3*scl(1,1)-i1*scl(3,1))**2 & +(i1*scl(2,1)-i2*scl(1,1))**2 if (n /= 0) then v1(:)=dble(i1)*avec0(:,1)+dble(i2)*avec0(:,2)+dble(i3)*avec0(:,3) t1=v1(1)**2+v1(2)**2+v1(3)**2 if (t1 < dmin) then scl(1,2)=i1 scl(2,2)=i2 scl(3,2)=i3 dmin=t1 end if end if end if end do end do end do ! find the third lattice vector nsc=0 dmin=1.d8 do i1=-ngridq(1),ngridq(1) do i2=-ngridq(2),ngridq(2) do i3=-ngridq(3),ngridq(3) t1=dble(i1)*vql(1,iq)+dble(i2)*vql(2,iq)+dble(i3)*vql(3,iq) if (abs(t1-nint(t1)) < epslat) then ! number of primitive unit cells in supercell n=scl(1,2)*(i2*scl(3,1)-i3*scl(2,1)) & +scl(2,2)*(i3*scl(1,1)-i1*scl(3,1)) & +scl(3,2)*(i1*scl(2,1)-i2*scl(1,1)) if (n /= 0) then v1(:)=dble(i1)*avec0(:,1)+dble(i2)*avec0(:,2)+dble(i3)*avec0(:,3) t1=v1(1)**2+v1(2)**2+v1(3)**2 if (t1 < dmin) then nsc=abs(n) scl(1,3)=i1 scl(2,3)=i2 scl(3,3)=i3 dmin=t1 end if end if end if end do end do end do if (nsc == 0) goto 30 10 continue ! new lattice vectors do i=1,3 avec(:,i)=dble(scl(1,i))*avec0(:,1) & +dble(scl(2,i))*avec0(:,2) & +dble(scl(3,i))*avec0(:,3) end do ! inverse of lattice vector matrix call r3minv(avec,ainv) ! generate offset vectors for each primitive cell in the supercell n=1 vsc(:,1)=0.d0 do i1=-ngridq(1),ngridq(1) do i2=-ngridq(2),ngridq(2) do i3=-ngridq(3),ngridq(3) if (n == nsc) return v1(:)=dble(i1)*avec0(:,1)+dble(i2)*avec0(:,2)+dble(i3)*avec0(:,3) call r3mv(ainv,v1,v2) call r3frac(epslat,v2) call r3mv(avec,v2,v1) do i=1,n t1=abs(v1(1)-vsc(1,i))+abs(v1(2)-vsc(2,i))+abs(v1(3)-vsc(3,i)) if (t1 < epslat) goto 20 end do n=n+1 vsc(:,n)=v1(:) 20 continue end do end do end do 30 continue write(*,*) write(*,'("Error(findscq): unable to generate supercell")') write(*,*) stop end subroutine elk-10.4.5/src/PaxHeaders/plot1d.f900000644000000000000000000000013114760372376013762 xustar0030 mtime=1740764414.838361854 29 atime=1740764413.64135564 30 ctime=1740764414.838361854 elk-10.4.5/src/plot1d.f900000644002504400250440000000354014760372376016507 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: plot1d ! !INTERFACE: subroutine plot1d(fnum1,fnum2,nf,rfmt,rfir) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! fnum1 : plot file number (in,integer) ! fnum2 : vertex location file number (in,integer) ! nf : number of functions (in,integer) ! rfmt : real muffin-tin function (in,real(npmtmax,natmtot,nf)) ! rfir : real intersitial function (in,real(ngtot,nf)) ! !DESCRIPTION: ! Produces a 1D plot of the real functions contained in arrays {\tt rfmt} and ! {\tt rfir} along the lines connecting the vertices in the global array ! {\tt vvlp1d}. See routine {\tt rfplot}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: fnum1,fnum2,nf real(8), intent(in) :: rfmt(npmtmax,natmtot,nf),rfir(ngtot,nf) ! local variables integer jf,ip,iv real(8) fmin,fmax,t1 ! allocatable arrays real(8), allocatable :: fp(:,:) if ((nf < 1).or.(nf > 4)) then write(*,*) write(*,'("Error(plot1d): invalid number of functions : ",I8)') nf write(*,*) stop end if allocate(fp(npp1d,nf)) ! connect the 1D plotting vertices call plotpt1d(avec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) do jf=1,nf ! evaluate function at each point call rfplot(npp1d,vplp1d,rfmt(:,:,jf),rfir(:,jf),fp(:,jf)) end do do ip=ip01d,npp1d ! write the point distances and function to file write(fnum1,'(5G18.10)') dpp1d(ip),(fp(ip,jf),jf=1,nf) end do ! write the vertex location lines fmin=minval(fp(:,:)) fmax=maxval(fp(:,:)) t1=0.5d0*(fmax-fmin) fmin=fmin-t1 fmax=fmax+t1 do iv=1,nvp1d write(fnum2,'(2G18.10)') dvp1d(iv),fmin write(fnum2,'(2G18.10)') dvp1d(iv),fmax write(fnum2,*) end do deallocate(fp) end subroutine !EOC elk-10.4.5/src/PaxHeaders/plot2d.f900000644000000000000000000000013114760372376013763 xustar0030 mtime=1740764414.839361859 29 atime=1740764413.64335565 30 ctime=1740764414.839361859 elk-10.4.5/src/plot2d.f900000644002504400250440000000367314760372376016517 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: plot2d ! !INTERFACE: subroutine plot2d(tproj,fnum,nf,rfmt,rfir) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! tproj : .true. if nf=3 and the vector function should be projected onto the ! 2D plotting plane axes (in,logical) ! fnum : plot file number (in,integer) ! nf : number of functions (in,integer) ! rfmt : real muffin-tin function (in,real(npmtmax,natmtot,nf)) ! rfir : real intersitial function (in,real(ngtot,nf)) ! !DESCRIPTION: ! Produces a 2D plot of the real functions contained in arrays {\tt rfmt} and ! {\tt rfir} on the parallelogram defined by the corner vertices in the global ! array {\tt vclp2d}. See routine {\tt rfplot}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: tproj integer, intent(in) :: fnum,nf real(8), intent(in) :: rfmt(npmtmax,natmtot,nf),rfir(ngtot,nf) ! local variables integer np,jf,ip real(8) vpnl(3) ! allocatable arrays real(8), allocatable :: vpl(:,:),vppc(:,:),fp(:,:) if ((nf < 1).or.(nf > 4)) then write(*,*) write(*,'("Error(plot2d): invalid number of functions : ",I8)') nf write(*,*) stop end if ! allocate local arrays np=np2d(1)*np2d(2) allocate(vpl(3,np),vppc(2,np),fp(np,nf)) ! generate the 2D plotting points call plotpt2d(avec,ainv,vpnl,vpl,vppc) ! evaluate the functions at the grid points do jf=1,nf call rfplot(np,vpl,rfmt(:,:,jf),rfir(:,jf),fp(:,jf)) end do ! project the vector function onto the 2D plotting plane axes if required if (tproj.and.(nf == 3)) then call proj2d(np,fp) end if ! write the functions to file write(fnum,'(2I6," : grid size")') np2d(:) do ip=1,np write(fnum,'(6G18.10)') vppc(1,ip),vppc(2,ip),(fp(ip,jf),jf=1,nf) end do deallocate(vpl,vppc,fp) end subroutine !EOC elk-10.4.5/src/PaxHeaders/plot3d.f900000644000000000000000000000013214760372376013765 xustar0030 mtime=1740764414.840361865 30 atime=1740764413.644355655 30 ctime=1740764414.840361865 elk-10.4.5/src/plot3d.f900000644002504400250440000000332714760372376016514 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: plot3d ! !INTERFACE: subroutine plot3d(fnum,nf,rfmt,rfir) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! fnum : plot file number (in,integer) ! nf : number of functions (in,integer) ! rfmt : real muffin-tin function (in,real(npmtmax,natmtot,nf)) ! rfir : real intersitial function (in,real(ngtot,nf)) ! !DESCRIPTION: ! Produces a 3D plot of the real functions contained in arrays {\tt rfmt} and ! {\tt rfir} in the parallelepiped defined by the corner vertices in the ! global array {\tt vclp3d}. See routine {\tt rfarray}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) ! Modified, October 2008 (F. Bultmark, F. Cricchio, L. Nordstrom) !EOP !BOC implicit none ! arguments integer, intent(in) :: fnum,nf real(8), intent(in) :: rfmt(npmtmax,natmtot,nf),rfir(ngtot,nf) ! local variables integer np,jf,ip real(8) v1(3) ! allocatable arrays real(8), allocatable :: vpl(:,:),fp(:,:) if ((nf < 1).or.(nf > 4)) then write(*,*) write(*,'("Error(plot3d): invalid number of functions : ",I8)') nf write(*,*) stop end if ! total number of plot points np=np3d(1)*np3d(2)*np3d(3) ! allocate local arrays allocate(vpl(3,np),fp(np,nf)) ! generate the 3D plotting points call plotpt3d(vpl) ! evaluate the functions at the grid points do jf=1,nf call rfplot(np,vpl,rfmt(:,:,jf),rfir(:,jf),fp(:,jf)) end do ! write functions to file write(fnum,'(3I6," : grid size")') np3d(:) do ip=1,np call r3mv(avec,vpl(:,ip),v1) write(fnum,'(7G18.10)') v1(:),(fp(ip,jf),jf=1,nf) end do deallocate(vpl,fp) end subroutine !EOC elk-10.4.5/src/PaxHeaders/init0.f900000644000000000000000000000013214760372376013603 xustar0030 mtime=1740764414.842361875 30 atime=1740764413.646355666 30 ctime=1740764414.842361875 elk-10.4.5/src/init0.f900000644002504400250440000005515014760372376016333 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: init0 ! !INTERFACE: subroutine init0 ! !USES: use modmain use modxcifc use moddftu use modtddft use modphonon use modulr use modgw use modtest use modvars use modmpi use modomp ! !DESCRIPTION: ! Performs basic consistency checks as well as allocating and initialising ! global variables not dependent on the $k$-point set. ! ! !REVISION HISTORY: ! Created January 2004 (JKD) !EOP !BOC implicit none ! local variables logical hybrid_ integer is,ia,ias,idu integer ist,nr,l,n,i integer xcspin_ real(8) hybridc_,t1 real(8) ts0,ts1 !-------------------------------! ! zero timing variables ! !-------------------------------! timeinit=0.d0 timemat=0.d0 timefv=0.d0 timesv=0.d0 timerho=0.d0 timepot=0.d0 timefor=0.d0 call timesec(ts0) !------------------------------------! ! angular momentum variables ! !------------------------------------! if (lmaxo > lmaxapw) then write(*,*) write(*,'("Error(init0): lmaxo > lmaxapw : ",2I8)') lmaxo,lmaxapw write(*,*) stop end if lmaxi=min(lmaxi,lmaxo) lmmaxapw=(lmaxapw+1)**2 lmmaxi=(lmaxi+1)**2 lmmaxo=(lmaxo+1)**2 ! check DOS lmax is within range lmaxdos=min(lmaxdos,lmaxo) ! write to VARIABLES.OUT if (wrtvars) then call writevars('lmaxapw',iv=lmaxapw) call writevars('lmaxi',iv=lmaxi) call writevars('lmaxo',iv=lmaxo) end if !------------------------------------! ! index to atoms and species ! !------------------------------------! natmmax=0 ias=0 do is=1,nspecies do ia=1,natoms(is) ias=ias+1 idxas(ia,is)=ias idxis(ias)=is idxia(ias)=ia end do ! maximum number of atoms over all species natmmax=max(natmmax,natoms(is)) end do ! total number of atoms natmtot=ias ! number of phonon branches nbph=3*natmtot ! write to VARIABLES.OUT if (wrtvars) then call writevars('nspecies',iv=nspecies) call writevars('natoms',nv=nspecies,iva=natoms) call writevars('spsymb',nv=nspecies,sva=spsymb) call writevars('spname',nv=nspecies,sva=spname) call writevars('spzn',nv=nspecies,rva=spzn) end if !------------------------! ! spin variables ! !------------------------! if (spinsprl) then spinpol=.true. spinorb=.false. if (any(task == [5,51,52,53,61,62,63,700,701])) then write(*,*) write(*,'("Error(init0): spin-spirals do not work with task ",I4)') task write(*,*) stop end if if (xctype(1) < 0) then write(*,*) write(*,'("Error(init0): spin-spirals do not work with the OEP method")') write(*,*) stop end if if (tefvit) then write(*,*) write(*,'("Error(init0): spin-spirals do not work with iterative & &diagonalisation")') write(*,*) stop end if end if ! de-phasing required only for spin-spirals if (.not.spinsprl) ssdph=.false. ! spin-orbit coupling, fixed spin moment, spin spirals or spin-polarised cores ! requires a spin-polarised calculation if ((spinorb).or.(fsmtype /= 0).or.(spinsprl).or.(spincore)) spinpol=.true. ! number of spinor components and maximum allowed occupancy if (spinpol) then nspinor=2 occmax=1.d0 else nspinor=1 occmax=2.d0 end if ! number of spin-dependent first-variational functions per state and map from ! second- to first-variational spin index if (spinsprl) then nspnfv=2 jspnfv(1)=1 jspnfv(2)=2 else nspnfv=1 jspnfv(1)=1 jspnfv(2)=1 end if ! no calculation of second-variational eigenvectors by default tevecsv=.false. ! spin-polarised calculations require second-variational eigenvectors if (spinpol) tevecsv=.true. ! Hartree-Fock/RDMFT/TDDFT/GW/ULR requires second-variational eigenvectors if (any(task == [5,10,170,300,460,461,462,463,600,620,700,701,720]).or. & ksgwrho) then tevecsv=.true. end if ! get exchange-correlation functional data call getxcdata(xctype,xcdescr,xcspin,xcgrad,hybrid0,hybridc) if ((spinpol).and.(xcspin == 0)) then write(*,*) write(*,'("Error(init0): requested spin-polarised run with & &spin-unpolarised")') write(*,'(" exchange-correlation functional")') write(*,*) stop end if ! set flag for hybrid functional if (task == 5) then hybrid=hybrid0 else hybrid=.false. end if ! check for collinearity in the z-direction and set the dimension of the ! magnetisation and exchange-correlation vector fields if (spinpol) then ndmag=1 if ((abs(bfieldc0(1)) > epslat).or.(abs(bfieldc0(2)) > epslat)) ndmag=3 do is=1,nspecies do ia=1,natoms(is) if ((abs(bfcmt0(1,ia,is)) > epslat).or. & (abs(bfcmt0(2,ia,is)) > epslat)) ndmag=3 end do end do ! spin-orbit coupling is non-collinear in general if (spinorb) ndmag=3 ! source-free fields and spin-spirals must be non-collinear if ((nosource).or.(spinsprl)) then ndmag=3 cmagz=.false. end if ! force collinear magnetism along the z-axis if required if (cmagz) ndmag=1 else ndmag=0 end if ! set the non-collinear flag ncmag=(ndmag == 3) ! check for meta-GGA with non-collinearity if (any(xcgrad == [3,4,5]).and.ncmag) then write(*,*) write(*,'("Error(init0): meta-GGA is not valid for non-collinear magnetism")') write(*,*) stop end if if (tbdip.and.(.not.ncmag)) then write(*,*) write(*,'("Error(init0): non-collinear magnetism required for inclusion of & &the dipole field")') write(*,*) stop end if ! spin-polarised cores if (.not.spinpol) spincore=.false. if (fsmtype /= 0) then ! set fixed spin moment effective field to zero bfsmc(:)=0.d0 ! set muffin-tin FSM fields to zero if (allocated(bfsmcmt)) deallocate(bfsmcmt) allocate(bfsmcmt(3,natmtot)) bfsmcmt(:,:)=0.d0 if (mp_mpi.and.(mixtype /= 1)) then write(*,'("Info(init0): mixtype changed to 1 for FSM calculation")') end if mixtype=1 end if ! number of independent spin components of the f_xc spin tensor if (spinpol) then if (ncmag) then nscfxc=10 else nscfxc=3 end if else nscfxc=1 end if ! set the magnetic fields to the initial values bfieldc(:)=bfieldc0(:) bfcmt(:,:,:)=bfcmt0(:,:,:) ! if reducebf < 1 then reduce the external magnetic fields immediately for ! non-self-consistent calculations or resumptions if (reducebf < 1.d0-1.d-4) then if (all(task /= [0,1,2,3,5,28,200,201,350,351])) then bfieldc(:)=0.d0 bfcmt(:,:,:)=0.d0 end if end if if (tmwrite.or.(ftmtype /= 0).or.(task == 400)) then if (.not.spinorb) then write(*,*) write(*,'("Error(init0): tensor moments require spin-orbit coupling & &enabled")') write(*,'(" set spinorb=.true.")') write(*,*) stop end if end if ! generate the fixed tensor moment density matrices if required if (ftmtype /= 0) call gendmftm ! write to VARIABLES.OUT if (wrtvars) then call writevars('nspinor',iv=nspinor) call writevars('ndmag',iv=ndmag) call writevars('sxcscf',rv=sxcscf) call writevars('bfieldc0',nv=3,rva=bfieldc0) end if !----------------------------------! ! crystal structure set up ! !----------------------------------! ! use reference lattice vectors if required if (tavref) then avec0(:,:)=avec(:,:) avec(:,:)=avecref(:,:) end if ! generate the reciprocal lattice vectors, unit cell and Brillouin zone volumes call reciplat(avec,bvec,omega,omegabz) ! inverse of the lattice vector matrix call r3minv(avec,ainv) ! inverse of the reciprocal vector matrix call r3minv(bvec,binv) ! Cartesian coordinates of the spin-spiral vector call r3mv(bvec,vqlss,vqcss) do is=1,nspecies do ia=1,natoms(is) ! map atomic lattice coordinates to [0,1) call r3frac(epslat,atposl(:,ia,is)) ! determine atomic Cartesian coordinates call r3mv(avec,atposl(:,ia,is),atposc(:,ia,is)) end do end do ! check for overlapping muffin-tins and adjust radii if required call checkmt ! compute the total muffin-tin volume (M. Meinert) omegamt=0.d0 do is=1,nspecies omegamt=omegamt+dble(natoms(is))*(fourpi/3.d0)*rmt(is)**3 end do ! input q-vector in Cartesian coordinates call r3mv(bvec,vecql,vecqc) !-------------------------------! ! vector fields E and A ! !-------------------------------! ! static electric field tefield=.false. if (any(abs(efieldc(:)) > epslat)) then ! no shift of the atomic positions tshift=.false. ! electric field vector in lattice coordinates call r3mv(ainv,efieldc,efieldl) ! potential at maximum distance vmaxefc=dmaxefc*norm2(efieldc(:)) ! allocate array for average electric field in each muffin-tin if (allocated(efcmt)) deallocate(efcmt) allocate(efcmt(3,natmtot)) ! set the E-field flag tefield=.true. end if ! static vector potential tafield=.false. if (any(abs(afieldc(:)) > epslat)) then tafield=.true. ! A-field in lattice coordinates call r3mv(ainv,afieldc,afieldl) ! vector potential added in second-variational step tevecsv=.true. end if ! static spin-dependent vector potential tafsp=.false. if (spinpol.and.(any(abs(afspc(:,:)) > epslat))) then tafsp=.true. tevecsv=.true. end if ! time-dependent vector potential tafieldt=.false. if (any(task == [460,461,462,463,480,481,485])) then ! read time-dependent A-field from file call readafieldt tafieldt=.true. ! zero the induced A-field and its time derivative afindt(:,:)=0.d0 end if ! write to VARIABLES.OUT if (wrtvars) then call writevars('efieldc',nv=3,rva=efieldc) call writevars('afieldc',nv=3,rva=afieldc) call writevars('afspc',nv=9,rva=afspc) end if !---------------------------------! ! crystal symmetry set up ! !---------------------------------! call symmetry !-----------------------! ! radial meshes ! !-----------------------! nrmtmax=1 nrcmtmax=1 do is=1,nspecies ! make the muffin-tin mesh commensurate with lradstp nrmt(is)=nrmt(is)-mod(nrmt(is)-1,lradstp) nrmtmax=max(nrmtmax,nrmt(is)) ! number of coarse radial mesh points nrcmt(is)=(nrmt(is)-1)/lradstp+1 nrcmtmax=max(nrcmtmax,nrcmt(is)) end do ! set up atomic and muffin-tin radial meshes call genrmesh ! number of points in packed muffin-tins npmtmax=1 npcmtmax=1 do is=1,nspecies npmti(is)=lmmaxi*nrmti(is) npmt(is)=npmti(is)+lmmaxo*(nrmt(is)-nrmti(is)) npmtmax=max(npmtmax,npmt(is)) npcmti(is)=lmmaxi*nrcmti(is) npcmt(is)=npcmti(is)+lmmaxo*(nrcmt(is)-nrcmti(is)) npcmtmax=max(npcmtmax,npcmt(is)) end do !--------------------------------------! ! charges and number of states ! !--------------------------------------! chgzn=0.d0 chgcrtot=0.d0 chgval=0.d0 nstspmax=0 nstcr=0 do is=1,nspecies ! nuclear charge chgzn=chgzn+spzn(is)*natoms(is) ! find the maximum number of atomic states nstspmax=max(nstspmax,nstsp(is)) ! compute the electronic charge for each species, as well as the total core and ! valence charge spze(is)=0.d0 chgcr(is)=0.d0 do ist=1,nstsp(is) spze(is)=spze(is)+occsp(ist,is) if (spcore(ist,is)) then chgcr(is)=chgcr(is)+occsp(ist,is) nstcr=nstcr+2*ksp(ist,is)*natoms(is) else chgval=chgval+occsp(ist,is)*natoms(is) end if end do chgcrtot=chgcrtot+chgcr(is)*natoms(is) end do ! add excess charge chgval=chgval+chgexs ! total charge chgtot=chgcrtot+chgval if (chgtot < 1.d-8) then write(*,*) write(*,'("Error(init0): zero total charge")') write(*,*) stop end if ! subtract small charge to ensure consistent Fermi energy for insulators chgval=chgval-epsocc ! effective Wigner radius rwigner=(3.d0/(fourpi*(chgtot/omega)))**(1.d0/3.d0) ! write to VARIABLES.OUT if (wrtvars) then call writevars('spze',nv=nspecies,rva=spze) call writevars('chgcr',nv=nspecies,rva=chgcr) call writevars('chgexs',rv=chgexs) call writevars('chgval',rv=chgtot) end if !-------------------------! ! G-vector arrays ! !-------------------------! ! determine gkmax from rgkmax if (nspecies == 0) isgkmax=-2 select case(isgkmax) case(:-4) ! use largest muffin-tin radius gkmax=rgkmax/maxval(rmt(1:nspecies)) case(-3) ! use smallest muffin-tin radius gkmax=rgkmax/minval(rmt(1:nspecies)) case(-2) ! use the fixed value of 2.0 gkmax=rgkmax/2.d0 case(-1,0) ! use average muffin-tin radius t1=sum(natoms(1:nspecies)*rmt(1:nspecies))/dble(natmtot) gkmax=rgkmax/t1 case(1:) ! use user-specified muffin-tin radius if (isgkmax <= nspecies) then gkmax=rgkmax/rmt(isgkmax) else write(*,*) write(*,'("Error(init0): isgkmax > nspecies : ",2I8)') isgkmax,nspecies write(*,*) stop end if end select ! generate the G-vectors call gengvec ! apply strain to A-, B- and G-vectors if required call strainabg ! write number of G-vectors to test file call writetest(900,'number of G-vectors',iv=ngvec) ! Poisson solver pseudocharge density constant if (nspecies > 0) then t1=0.25d0*gmaxvr*maxval(rmt(1:nspecies)) else t1=0.25d0*gmaxvr*2.d0 end if npsd=max(nint(t1),1) lnpsd=lmaxo+npsd+1 ! generate the Coulomb Green's function in G-space = 4π/G² call gengclg ! compute the spherical Bessel functions j_l(|G|R_mt) if (allocated(jlgrmt)) deallocate(jlgrmt) allocate(jlgrmt(0:lnpsd,ngvec,nspecies)) call genjlgprmt(lnpsd,ngvec,gc,ngvec,jlgrmt) ! generate the spherical harmonics of the G-vectors call genylmg ! allocate structure factor array for G-vectors if (allocated(sfacg)) deallocate(sfacg) allocate(sfacg(ngvec,natmtot)) ! generate structure factors for G-vectors call gensfacgp(ngvec,vgc,ngvec,sfacg) ! generate the smooth step function form factors if (allocated(ffacg)) deallocate(ffacg) allocate(ffacg(ngtot,nspecies)) call genffacgp(ngtot,gc,ngtot,ffacg) ! generate the smooth characteristic function call gencfun ! G-vector variables for coarse grid with |G| < 2 gkmax call gengvc ! generate the characteristic function on the coarse grid call gencfrc ! write to VARIABLES.OUT if (wrtvars) then call writevars('avec',nv=9,rva=avec) call writevars('bvec',nv=9,rva=bvec) call writevars('omega',rv=omega) do is=1,nspecies call writevars('atposl',n1=is,nv=3*natoms(is),rva=atposl(:,:,is)) end do do is=1,nspecies call writevars('atposc',n1=is,nv=3*natoms(is),rva=atposc(:,:,is)) end do call writevars('vqlss',nv=3,rva=vqlss) call writevars('vqcss',nv=3,rva=vqcss) call writevars('gmaxvr',rv=gmaxvr) call writevars('ngridg',nv=3,iva=ngridg) call writevars('intgv',nv=6,iva=intgv) call writevars('ngvec',iv=ngvec) call writevars('ivg',nv=3*ngtot,iva=ivg) call writevars('igfft',nv=ngtot,iva=igfft) end if !-------------------------! ! atoms and cores ! !-------------------------! ! determine the nuclear Coulomb potential if (allocated(vcln)) deallocate(vcln) allocate(vcln(nrspmax,nspecies)) do is=1,nspecies nr=nrsp(is) call potnucl(ptnucl,nr,rsp(:,is),spzn(is),vcln(:,is)) vcln(1:nr,is)=vcln(1:nr,is)*y00i end do ! solve the Kohn-Sham-Dirac equations for all atoms call allatoms ! allocate core state occupancy and eigenvalue arrays and set to default if (allocated(occcr)) deallocate(occcr) allocate(occcr(nstspmax,natmtot)) if (allocated(evalcr)) deallocate(evalcr) allocate(evalcr(nstspmax,natmtot)) do ias=1,natmtot is=idxis(ias) do ist=1,nstsp(is) occcr(ist,ias)=occsp(ist,is) evalcr(ist,ias)=evalsp(ist,is) end do end do ! allocate core state radial wavefunction array if (allocated(rwfcr)) deallocate(rwfcr) allocate(rwfcr(nrspmax,2,nstspmax,natmtot)) ! number of core spin channels if (spincore) then nspncr=2 else nspncr=1 end if ! allocate core state charge density array if (allocated(rhocr)) deallocate(rhocr) allocate(rhocr(nrmtmax,natmtot,nspncr)) !-------------------------------------------------------------! ! charge density, potentials and exchange-correlation ! !-------------------------------------------------------------! ! allocate charge density arrays if (allocated(rhomt)) deallocate(rhomt) allocate(rhomt(npmtmax,natmtot)) if (allocated(rhoir)) deallocate(rhoir) allocate(rhoir(ngtot)) ! allocate magnetisation arrays if (allocated(magmt)) deallocate(magmt) if (allocated(magir)) deallocate(magir) if (spinpol) then allocate(magmt(npmtmax,natmtot,ndmag)) allocate(magir(ngtot,ndmag)) end if ! check if the current density j(r) should be calculated if (any(task == [371,372,373]).or.tafield.or.tdjr1d.or.tdjr2d.or.tdjr3d) then tjr=.true. end if ! allocate current density arrays if (allocated(jrmt)) deallocate(jrmt) if (allocated(jrir)) deallocate(jrir) if (tjr) then allocate(jrmt(npmtmax,natmtot,3),jrir(ngtot,3)) end if ! Coulomb potential if (allocated(vclmt)) deallocate(vclmt) allocate(vclmt(npmtmax,natmtot)) if (allocated(vclir)) deallocate(vclir) allocate(vclir(ngtot)) ! exchange energy density if (allocated(exmt)) deallocate(exmt) allocate(exmt(npmtmax,natmtot)) if (allocated(exir)) deallocate(exir) allocate(exir(ngtot)) ! correlation energy density if (allocated(ecmt)) deallocate(ecmt) allocate(ecmt(npmtmax,natmtot)) if (allocated(ecir)) deallocate(ecir) allocate(ecir(ngtot)) ! exchange-correlation potential if (allocated(vxcmt)) deallocate(vxcmt) allocate(vxcmt(npmtmax,natmtot)) if (allocated(vxcir)) deallocate(vxcir) allocate(vxcir(ngtot)) ! exchange-correlation and dipole magnetic fields if (allocated(bxcmt)) deallocate(bxcmt) if (allocated(bxcir)) deallocate(bxcir) if (allocated(bdmt)) deallocate(bdmt) if (allocated(bdir)) deallocate(bdir) if (spinpol) then allocate(bxcmt(npmtmax,natmtot,ndmag),bxcir(ngtot,ndmag)) if (tbdip) allocate(bdmt(npmtmax,natmtot,ndmag),bdir(ngtot,ndmag)) end if ! combined target array for Kohn-Sham potential and magnetic field if (allocated(vsbs)) deallocate(vsbs) n=npmtmax*natmtot+ngtc if (spinpol) n=n+(npcmtmax*natmtot+ngtc)*ndmag allocate(vsbs(n)) ! zero the array vsbs(1:n)=0.d0 ! associate pointer arrays with target vsmt(1:npmtmax,1:natmtot) => vsbs(1:) i=npmtmax*natmtot+1 vsirc(1:ngtc) => vsbs(i:) if (spinpol) then i=i+ngtc bsmt(1:npcmtmax,1:natmtot,1:ndmag) => vsbs(i:) i=i+npcmtmax*natmtot*ndmag bsirc(1:ngtc,1:ndmag) => vsbs(i:) ! allocate the Kohn-Sham magnetic field on the intersitial grid if (allocated(bsir)) deallocate(bsir) allocate(bsir(ngtot,ndmag)) end if ! interstitial Kohn-Sham potential if (allocated(vsir)) deallocate(vsir) allocate(vsir(ngtot)) ! interstitial Kohn-Sham potential in G-space if (allocated(vsig)) deallocate(vsig) allocate(vsig(ngvc)) ! kinetic energy density and meta-GGA exchange-correlation potential if (allocated(taumt)) deallocate(taumt) if (allocated(tauir)) deallocate(tauir) if (allocated(taucr)) deallocate(taucr) if (allocated(wxcmt)) deallocate(wxcmt) if (allocated(wxcir)) deallocate(wxcir) if (any(xcgrad == [3,4,5])) then allocate(taumt(npmtmax,natmtot,nspinor),tauir(ngtot,nspinor)) allocate(taucr(npmtmax,natmtot,nspinor)) allocate(wxcmt(npmtmax,natmtot),wxcir(ngtot)) ! approximate kinetic energy density functional used to compute the functional ! derivative δτ(r')/δρ(r) for meta-GGA call getxcdata(ktype,kdescr,xcspin_,kgrad,hybrid_,hybridc_) end if ! spin-orbit coupling radial function if (allocated(socfr)) deallocate(socfr) if (spinorb) then allocate(socfr(nrcmtmax,natmtot)) end if ! allocate muffin-tin charge and moment arrays if (allocated(chgcrlk)) deallocate(chgcrlk) allocate(chgcrlk(natmtot)) if (allocated(chgmt)) deallocate(chgmt) allocate(chgmt(natmtot)) if (allocated(mommt)) deallocate(mommt) allocate(mommt(3,natmtot)) ! check if scaled spin exchange-correlation should be used tssxc=(abs(sxcscf-1.d0) > 1.d-6) ! spin-spiral phase factors if (ssdph) then if (allocated(zqss)) deallocate(zqss) allocate(zqss(natmtot)) do ias=1,natmtot is=idxis(ias) ia=idxia(ias) t1=-0.5d0*dot_product(vqcss(1:3),atposc(1:3,ia,is)) zqss(ias)=cmplx(cos(t1),sin(t1),8) end do end if !-------------------------! ! force variables ! !-------------------------! if (tforce) then if (allocated(forcehf)) deallocate(forcehf) allocate(forcehf(3,natmtot)) if (allocated(forcetot)) deallocate(forcetot) allocate(forcetot(3,natmtot)) end if !-------------------------------------------------! ! DFT+U and fixed tensor moment variables ! !-------------------------------------------------! if ((dftu /= 0).or.(ftmtype /= 0)) then ! density matrix elements in each muffin-tin if (allocated(dmatmt)) deallocate(dmatmt) allocate(dmatmt(lmmaxdm,nspinor,lmmaxdm,nspinor,natmtot)) ! potential matrix elements in each muffin-tin if (allocated(vmatmt)) deallocate(vmatmt) allocate(vmatmt(lmmaxdm,nspinor,lmmaxdm,nspinor,natmtot)) ! zero the potential matrix vmatmt(:,:,:,:,:)=0.d0 ! matrix elements in spherical coordinates for TDDFT+U if (any(task == [460,461,462,463,478])) then if (allocated(vmatmti)) deallocate(vmatmti) allocate(vmatmti(lmmaxi,lmmaxi,nspinor,nspinor,natmtot)) if (allocated(vmatmto)) deallocate(vmatmto) allocate(vmatmto(lmmaxo,lmmaxo,nspinor,nspinor,natmtot)) end if ! require the potential matrix elements be calculated tvmatmt=.true. ! flags for non-zero muffin-tin potential matrices if (allocated(tvmmt)) deallocate(tvmmt) allocate(tvmmt(0:lmaxdm,natmtot)) tvmmt(:,:)=.false. ! require second-variational eigenvectors tevecsv=.true. end if if (dftu /= 0) then if (any(task == [5,300,600,610,620,640])) then write(*,*) write(*,'("Error(init0): DFT+U does not work with task ",I8)') task write(*,*) stop end if ! DFT+U energy for each atom if (allocated(engyadu)) deallocate(engyadu) allocate(engyadu(natmmax,ndftu)) ! flag the muffin-tin potential matrices which are non-zero do idu=1,ndftu is=isldu(1,idu) if (is > nspecies) then write(*,*) write(*,'("Error(init0): invalid species number : ",I8)') is write(*,*) stop end if l=isldu(2,idu) do ia=1,natoms(is) ias=idxas(ia,is) tvmmt(l,ias)=.true. end do end do ! zero the initial values of screening length lamdu0(:)=0.d0 ! write to VARIABLES.OUT if (wrtvars) then call writevars('udufix',nv=ndftu,rva=udufix) end if end if if (ftmtype /= 0) then ! allocate and zero the fixed tensor moment potential array if (allocated(vmftm)) deallocate(vmftm) allocate(vmftm(lmmaxdm,nspinor,lmmaxdm,nspinor,natmtot)) vmftm(:,:,:,:,:)=0.d0 ! flag the muffin-tin potential matrices which are non-zero do i=1,ntmfix is=itmfix(1,i) ia=itmfix(2,i) ias=idxas(ia,is) l=itmfix(3,i) tvmmt(l,ias)=.true. end do end if !-----------------------! ! miscellaneous ! !-----------------------! ! determine nuclear radii and volumes call nuclei ! determine the nuclear-nuclear energy call energynn ! get smearing function description call getsdata(stype,sdescr) ! get mixing type description call getmixdata(mixtype,mixdescr) ! generate the spherical harmonic transform (SHT) matrices call genshtmat ! find the maximum size of the spherical Bessel function array over all species call findnjcmax ! allocate 1D plotting arrays if (allocated(dvp1d)) deallocate(dvp1d) allocate(dvp1d(nvp1d)) if (allocated(vplp1d)) deallocate(vplp1d) allocate(vplp1d(3,npp1d)) if (allocated(dpp1d)) deallocate(dpp1d) allocate(dpp1d(npp1d)) ! initial self-consistent loop number iscl=1 tlast=.false. ! set the Fermi energy to zero efermi=0.d0 ! set the temperature from the smearing width tempk=swidth/kboltz call timesec(ts1) timeinit=timeinit+ts1-ts0 end subroutine !EOC elk-10.4.5/src/PaxHeaders/readstate.f900000644000000000000000000000013214760372376014534 xustar0030 mtime=1740764414.844361885 30 atime=1740764413.648355676 30 ctime=1740764414.844361885 elk-10.4.5/src/readstate.f900000644002504400250440000002420214760372376017256 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: readstate ! !INTERFACE: subroutine readstate ! !USES: use modmain use moddftu ! !DESCRIPTION: ! Reads in the charge density and other relevant variables from the file ! {\tt STATE.OUT}. Checks for version and parameter compatibility. ! ! !REVISION HISTORY: ! Created May 2003 (JKD) !EOP !BOC implicit none ! local variables logical spinpol_ integer is,ia,ias,lmmax,lm,ir,jr integer idm,jdm,mapidm(3),ios integer i1,i2,i3,j1,j2,j3,n integer version_(3) integer nspecies_,natoms_,lmmaxo_ integer nrmt_(maxspecies),nrmtmax_ integer nrcmt_(maxspecies),nrcmtmax_ integer ngridg_(3),ngtot_,ngvec_ integer ndmag_,nspinor_,fsmtype_,ftmtype_ integer dftu_,lmmaxdm_,xcgrad_ real(8) t1 ! allocatable arrays integer, allocatable :: mapir(:) real(8), allocatable :: rsp_(:,:),rcmt_(:,:) real(8), allocatable :: wcrmt_(:,:,:),wcrcmt_(:,:,:) real(8), allocatable :: rfmt_(:,:,:),rfir_(:) real(8), allocatable :: rvfmt_(:,:,:,:),rvfir_(:,:) real(8), allocatable :: rvfcmt_(:,:,:,:),rfmt(:,:) real(8), allocatable :: bfsmcmt_(:,:),fi(:),fo(:) complex(8), allocatable :: vsig_(:) complex(8), allocatable :: vmatmt_(:,:,:,:,:),vmftm_(:,:,:,:,:) open(100,file='STATE'//trim(filext),form='UNFORMATTED',action='READ', & status='OLD',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readstate): error opening ",A)') 'STATE'//trim(filext) write(*,*) stop end if read(100) version_ if (version_(1) < 2) then write(*,*) write(*,'("Error(readstate): unable to read STATE.OUT from versions earlier & &than 2.0.0")') write(*,*) stop end if if (any(version(:) /= version_(:))) then write(*,*) write(*,'("Warning(readstate): different versions")') write(*,'(" current : ",I0,".",I0,".",I0)') version write(*,'(" STATE.OUT : ",I0,".",I0,".",I0)') version_ end if read(100) spinpol_ read(100) nspecies_ if (nspecies /= nspecies_) then write(*,*) write(*,'("Error(readstate): differing nspecies")') write(*,'(" current : ",I4)') nspecies write(*,'(" STATE.OUT : ",I4)') nspecies_ write(*,*) stop end if read(100) lmmaxo_ lmmax=min(lmmaxo,lmmaxo_) read(100) nrmtmax_ read(100) nrcmtmax_ allocate(rsp_(nrmtmax_,nspecies)) allocate(rcmt_(nrcmtmax_,nspecies)) do is=1,nspecies read(100) natoms_ if (natoms(is) /= natoms_) then write(*,*) write(*,'("Error(readstate): differing natoms for species ",I4)') is write(*,'(" current : ",I4)') natoms(is) write(*,'(" STATE.OUT : ",I4)') natoms_ write(*,*) stop end if read(100) nrmt_(is) read(100) rsp_(1:nrmt_(is),is) read(100) nrcmt_(is) read(100) rcmt_(1:nrcmt_(is),is) end do read(100) ngridg_ read(100) ngvec_ read(100) ndmag_ if ((spinpol_).and.(ndmag_ /= 1).and.(ndmag_ /= 3)) then write(*,*) write(*,'("Error(readstate): invalid ndmag in STATE.OUT : ",I8)') ndmag_ write(*,*) stop end if read(100) nspinor_ read(100) fsmtype_ if ((version_(1) > 2).or.(version_(2) >= 3)) then read(100) ftmtype_ else ftmtype_=0 end if read(100) dftu_ read(100) lmmaxdm_ if ((version_(1) > 5).or.((version_(1) == 5).and.(version_(2) >= 1))) then read(100) xcgrad_ else xcgrad_=0 end if if ((version_(1) >= 10).or.((version_(1) == 9).and.(version_(2) >= 6))) then read(100) efermi else call readfermi end if ngtot_=ngridg_(1)*ngridg_(2)*ngridg_(3) ! map from old interstitial grid to new allocate(mapir(ngtot)) do i3=0,ngridg(3)-1 t1=dble(i3*ngridg_(3))/dble(ngridg(3)) j3=modulo(nint(t1),ngridg_(3)) do i2=0,ngridg(2)-1 t1=dble(i2*ngridg_(2))/dble(ngridg(2)) j2=modulo(nint(t1),ngridg_(2)) do i1=0,ngridg(1)-1 t1=dble(i1*ngridg_(1))/dble(ngridg(1)) j1=modulo(nint(t1),ngridg_(1)) jr=j3*ngridg_(2)*ngridg_(1)+j2*ngridg_(1)+j1+1 ir=i3*ngridg(2)*ngridg(1)+i2*ngridg(1)+i1+1 mapir(ir)=jr end do end do end do ! determine the spline coefficient weights on the old radial mesh allocate(wcrmt_(12,nrmtmax_,nspecies)) allocate(wcrcmt_(12,nrcmtmax_,nspecies)) do is=1,nspecies call wspline(nrmt_(is),rsp_(:,is),wcrmt_(:,:,is)) call wspline(nrcmt_(is),rcmt_(:,is),wcrcmt_(:,:,is)) end do allocate(rfmt_(lmmaxo_,nrmtmax_,natmtot),rfir_(ngtot_)) allocate(rfmt(lmmaxo,nrmtmax)) n=max(nrmtmax,nrmtmax_) allocate(fi(n),fo(n)) ! read the muffin-tin density read(100) rfmt_,rfir_ ! regrid and pack the muffin-tin function call rgfmt(rhomt) ! regrid the interstitial function rhoir(1:ngtot)=rfir_(mapir(1:ngtot)) ! read the Coulomb potential, regrid and pack read(100) rfmt_,rfir_ call rgfmt(vclmt) vclir(1:ngtot)=rfir_(mapir(1:ngtot)) ! read the exchange-correlation potential, regrid and pack read(100) rfmt_,rfir_ call rgfmt(vxcmt) vxcir(1:ngtot)=rfir_(mapir(1:ngtot)) ! read the Kohn-Sham effective potential, regrid and pack if ((version_(1) > 2).or.(version_(2) >= 2)) then read(100) rfmt_,rfir_ else allocate(vsig_(ngvec_)) read(100) rfmt_,rfir_,vsig_ deallocate(vsig_) end if call rgfmt(vsmt) vsir(1:ngtot)=rfir_(mapir(1:ngtot)) ! compute the Kohn-Sham potential on coarse interstitial grid call rfirftoc(vsir,vsirc) ! read the magnetisation, exchange-correlation and effective magnetic fields if (spinpol_) then ! component map for spin-polarised case mapidm(:)=0 if (ndmag == ndmag_) then do idm=1,ndmag mapidm(idm)=idm end do else mapidm(ndmag)=ndmag_ end if allocate(rvfmt_(lmmaxo_,nrmtmax_,natmtot,ndmag_)) allocate(rvfir_(ngtot_,ndmag_)) allocate(rvfcmt_(lmmaxo_,nrcmtmax_,natmtot,ndmag_)) read(100) rvfmt_,rvfir_ call rgvfmt(magmt) call rgvir(magir) read(100) rvfmt_,rvfir_ call rgvfmt(bxcmt) call rgvir(bxcir) read(100) rvfcmt_,rvfir_ call rgvfcmt(bsmt) call rgvir(bsir) ! compute the Kohn-Sham magnetic field on coarse interstitial grid do idm=1,ndmag call rfirftoc(bsir(:,idm),bsirc(:,idm)) end do deallocate(rvfmt_,rvfir_,rvfcmt_) ! read fixed spin moment effective fields if (fsmtype_ /= 0) then allocate(bfsmcmt_(3,natmtot)) read(100) bfsmc read(100) bfsmcmt_ if (fsmtype /= 0) bfsmcmt(:,:)=bfsmcmt_(:,:) ! make sure that the constraining fields are perpendicular to the fixed moments ! for fixed direction calculations (Y. Kvashnin and LN) if (fsmtype < 0) then if (ncmag) then call r3vo(momfix,bfsmc) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) call r3vo(mommtfix(:,ia,is),bfsmcmt(:,ias)) end do end do else bfsmc(:)=0.d0 bfsmcmt(:,:)=0.d0 end if end if deallocate(bfsmcmt_) end if end if if (any(xcgrad == [3,4,5])) then if (any(xcgrad_ == [3,4,5])) then read(100) rfmt_,rfir_ call rgfmt(wxcmt) wxcir(1:ngtot)=rfir_(mapir(1:ngtot)) else wxcmt(:,:)=0.d0 wxcir(1:ngtot)=0.d0 end if end if deallocate(wcrmt_,wcrcmt_,rfmt_,rfir_,rfmt,fi,fo) ! read DFT+U potential matrix in each muffin-tin if (((dftu /= 0).and.(dftu_ /= 0)).or. & ((ftmtype /= 0).and.(ftmtype_ /= 0))) then allocate(vmatmt_(lmmaxdm_,nspinor_,lmmaxdm_,nspinor_,natmtot)) read(100) vmatmt_ lmmax=min(lmmaxdm,lmmaxdm_) vmatmt(:,:,:,:,:)=0.d0 if (nspinor == nspinor_) then vmatmt(1:lmmax,:,1:lmmax,:,:)=vmatmt_(1:lmmax,:,1:lmmax,:,:) else if ((nspinor == 1).and.(nspinor_ == 2)) then vmatmt(1:lmmax,1,1:lmmax,1,:)=0.5d0*(vmatmt_(1:lmmax,1,1:lmmax,1,:) & +vmatmt_(1:lmmax,2,1:lmmax,2,:)) else vmatmt(1:lmmax,1,1:lmmax,1,:)=vmatmt_(1:lmmax,1,1:lmmax,1,:) vmatmt(1:lmmax,2,1:lmmax,2,:)=vmatmt_(1:lmmax,1,1:lmmax,1,:) end if deallocate(vmatmt_) end if ! read fixed tensor moment potential matrix elements if ((ftmtype /= 0).and.(ftmtype_ /= 0)) then allocate(vmftm_(lmmaxdm_,nspinor_,lmmaxdm_,nspinor_,natmtot)) read(100) vmftm_ lmmax=min(lmmaxdm,lmmaxdm_) vmftm_(:,:,:,:,:)=0.d0 if (nspinor == nspinor_) then vmftm(1:lmmax,:,1:lmmax,:,:)=vmftm_(1:lmmax,:,1:lmmax,:,:) else if ((nspinor == 1).and.(nspinor_ == 2)) then vmftm(1:lmmax,1,1:lmmax,1,:)=0.5d0*(vmftm_(1:lmmax,1,1:lmmax,1,:) & +vmftm_(1:lmmax,2,1:lmmax,2,:)) else vmftm(1:lmmax,1,1:lmmax,1,:)=vmftm_(1:lmmax,1,1:lmmax,1,:) vmftm(1:lmmax,2,1:lmmax,2,:)=vmftm_(1:lmmax,1,1:lmmax,1,:) end if deallocate(vmftm_) end if close(100) return contains subroutine rgfmt(rfmtp) implicit none ! arguments real(8), intent(out) :: rfmtp(npmtmax,natmtot) do ias=1,natmtot is=idxis(ias) ! regrid the muffin-tin function do lm=1,lmmax fi(1:nrmt_(is))=rfmt_(lm,1:nrmt_(is),ias) call rfinterp(nrmt_(is),rsp_(:,is),wcrmt_(:,:,is),fi,nrmt(is),rsp(:,is),fo) rfmt(lm,1:nrmt(is))=fo(1:nrmt(is)) end do rfmt(lmmax+1:lmmaxo,1:nrmt(is))=0.d0 ! pack the muffin-tin function call rfmtpack(.true.,nrmt(is),nrmti(is),rfmt,rfmtp(:,ias)) end do end subroutine subroutine rgvfmt(rvfmt) implicit none ! arguments real(8), intent(out) :: rvfmt(npmtmax,natmtot,ndmag) do idm=1,ndmag jdm=mapidm(idm) if (jdm == 0) then rvfmt(:,:,idm)=0.d0 cycle end if do ias=1,natmtot is=idxis(ias) do lm=1,lmmax fi(1:nrmt_(is))=rvfmt_(lm,1:nrmt_(is),ias,jdm) call rfinterp(nrmt_(is),rsp_(:,is),wcrmt_(:,:,is),fi,nrmt(is),rsp(:,is), & fo) rfmt(lm,1:nrmt(is))=fo(1:nrmt(is)) end do rfmt(lmmax+1:lmmaxo,1:nrmt(is))=0.d0 call rfmtpack(.true.,nrmt(is),nrmti(is),rfmt,rvfmt(:,ias,idm)) end do end do end subroutine subroutine rgvfcmt(rvfcmt) implicit none ! arguments real(8), intent(out) :: rvfcmt(npcmtmax,natmtot,ndmag) do idm=1,ndmag jdm=mapidm(idm) if (jdm == 0) then rvfcmt(:,:,idm)=0.d0 cycle end if do ias=1,natmtot is=idxis(ias) do lm=1,lmmax fi(1:nrcmt_(is))=rvfcmt_(lm,1:nrcmt_(is),ias,jdm) call rfinterp(nrcmt_(is),rcmt_(:,is),wcrcmt_(:,:,is),fi,nrcmt(is), & rcmt(:,is),fo) rfmt(lm,1:nrcmt(is))=fo(1:nrcmt(is)) end do rfmt(lmmax+1:lmmaxo,1:nrcmt(is))=0.d0 call rfmtpack(.true.,nrcmt(is),nrcmti(is),rfmt,rvfcmt(:,ias,idm)) end do end do end subroutine subroutine rgvir(rvfir) implicit none ! arguments real(8), intent(out) :: rvfir(ngtot,ndmag) do idm=1,ndmag jdm=mapidm(idm) if (jdm /= 0) then rvfir(1:ngtot,idm)=rvfir_(mapir(1:ngtot),jdm) else rvfir(1:ngtot,idm)=0.d0 end if end do end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/eveqnhf.f900000644000000000000000000000013214760372376014214 xustar0030 mtime=1740764414.845361891 30 atime=1740764413.650355687 30 ctime=1740764414.845361891 elk-10.4.5/src/eveqnhf.f900000644002504400250440000001466214760372376016747 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnhf(ikp,vmt,vir,bmt,bir,evecsvp) use modmain use modomp implicit none ! arguments integer, intent(in) :: ikp real(8), intent(in) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(in) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) complex(8), intent(inout) :: evecsvp(nstsv,nstsv) ! local variables integer ik,jk,nst integer ist1,ist2,ist3,jst3 integer iv(3),iq,ig,nthd real(8) vc(3),t1 complex(8) z1 ! automatic arrays integer idx(nstsv) real(8) vgqc(3,ngvc),gqc(ngvc),gclgq(ngvc) ! allocatable arrays real(8), allocatable :: jlgqrmt(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(8), allocatable :: h(:,:),v(:,:),kmat(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:,:),crhoir(:,:) complex(4), allocatable :: cvclmt(:,:),cvclir(:) ! external functions complex(8), external :: zcfinp !$OMP CRITICAL(eveqnhf_) write(*,'("Info(eveqnhf): ",I6," of ",I6," k-points")') ikp,nkpt !$OMP END CRITICAL(eveqnhf_) ! allocate local arrays allocate(jlgqrmt(0:lnpsd,ngvc,nspecies)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(ylmgq(lmmaxo,ngvc),sfacgq(ngvc,natmtot)) allocate(h(nstsv,nstsv),v(nstsv,nstsv)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(crhomt(npcmtmax,natmtot,nstsv),crhoir(ngtc,nstsv)) ! get the first-variational eigenvectors from file for input reduced k-point call getevecfv(filext,ikp,vkl(:,ikp),vgkl(:,:,1,ikp),evecfv) ! find the matching coefficients call match(ngk(1,ikp),vgkc(:,:,1,ikp),gkc(:,1,ikp),sfacgk(:,:,1,ikp),apwalm) ! calculate the wavefunctions for all states of the input k-point call genwfsv_sp(.false.,.true.,nstsv,[0],ngdgc,igfc,ngk(1,ikp),igkig(:,1,ikp), & apwalm,evecfv,evecsvp,wfmt1,ngtc,wfir1) !-----------------------------------------! ! local potential matrix elements ! !-----------------------------------------! if (hybrid.and.spinpol) then ! magnetic field matrix elements in hybrid case call genvbmatk(vmt,vir,bmt,bir,ngk(1,ikp),igkig(:,1,ikp),wfmt1,ngtc,wfir1,h) else call genvmatk(vmt,vir,ngk(1,ikp),igkig(:,1,ikp),wfmt1,ngtc,wfir1,h) end if ! Fourier transform wavefunctions to real-space call cftwfir(ngk(1,ikp),igkig(:,1,ikp),wfir1) !---------------------------------! ! kinetic matrix elements ! !---------------------------------! allocate(kmat(nstsv,nstsv)) call getkmat(ikp,kmat) call zgemm('N','N',nstsv,nstsv,nstsv,zone,kmat,nstsv,evecsvp,nstsv,zzero,v, & nstsv) call zgemm('C','N',nstsv,nstsv,nstsv,zone,evecsvp,nstsv,v,nstsv,zone,h,nstsv) deallocate(kmat) !------------------------------! ! Fock matrix elements ! !------------------------------! v(:,:)=0.d0 ! loop over non-reduced k-point set do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! determine the q-vector iv(:)=ivk(:,ikp)-ivk(:,ik) iv(:)=modulo(iv(:),ngridk(:)) ! check if the q-point is in user-defined set iv(:)=iv(:)*ngridq(:) if (any(mod(iv(:),ngridk(:)) /= 0)) cycle iv(:)=iv(:)/ngridk(:) iq=ivqiq(iv(1),iv(2),iv(3)) vc(:)=vkc(:,ikp)-vkc(:,ik) do ig=1,ngvc ! determine the G+q-vectors vgqc(1:3,ig)=vgc(1:3,ig)+vc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! structure factors for G+q call gensfacgp(ngvc,vgqc,ngvc,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngvc,gqc,gclgq) ! compute the required spherical Bessel functions call genjlgprmt(lnpsd,ngvc,gqc,ngvc,jlgqrmt) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! get the eigenvectors from file for non-reduced k-point call getevecfv(filext,0,vkl(:,ik),vgkl(:,:,1,ik),evecfv) call getevecsv(filext,0,vkl(:,ik),evecsv) ! count and index occupied states nst=0 do ist3=1,nstsv if (abs(occsv(ist3,jk)) < epsocc) cycle nst=nst+1 idx(nst)=ist3 end do ! calculate the wavefunctions for occupied states call genwfsv_sp(.false.,.false.,nst,idx,ngdgc,igfc,ngk(1,ik),igkig(:,1,ik), & apwalm,evecfv,evecsv,wfmt2,ngtc,wfir2) call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(cvclmt,cvclir) & !$OMP PRIVATE(ist1,ist2,ist3,jst3,t1,z1) & !$OMP NUM_THREADS(nthd) allocate(cvclmt(npcmtmax,natmtot),cvclir(ngtc)) do ist3=1,nst jst3=idx(ist3) ! calculate the complex overlap densities for all states (T. McQueen) !$OMP DO SCHEDULE(DYNAMIC) do ist1=1,nstsv call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist3),wfir2(:,:,ist3), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt(:,:,ist1),crhoir(:,ist1)) end do !$OMP END DO t1=wqptnr*occsv(jst3,jk)/occmax !$OMP DO SCHEDULE(DYNAMIC) do ist2=1,nstsv ! calculate the Coulomb potential call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax, & crhomt(:,:,ist2),cvclmt) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gqc, & gclgq,ngvc,jlgqrmt,ylmgq,sfacgq,crhoir(:,ist2),npcmtmax,cvclmt,cvclir) cvclir(:)=cvclir(:)*cfrc(:) do ist1=1,ist2 z1=zcfinp(crhomt(:,:,ist1),crhoir(:,ist1),cvclmt,cvclir) v(ist1,ist2)=v(ist1,ist2)-t1*z1 end do end do !$OMP END DO end do deallocate(cvclmt,cvclir) !$OMP END PARALLEL call freethd(nthd) ! end loop over non-reduced k-point set end do deallocate(jlgqrmt,ylmgq,sfacgq,apwalm,evecfv) deallocate(wfmt1,wfir1,wfmt2,wfir2,crhomt,crhoir) ! scale the Coulomb matrix elements in the case of a hybrid functional if (hybrid) v(:,:)=hybridc*v(:,:) ! add the Coulomb matrix elements to Hamiltonian h(:,:)=h(:,:)+v(:,:) !----------------------------------------------! ! diagonalise Hartree-Fock Hamiltonian ! !----------------------------------------------! call eveqnzh(nstsv,nstsv,h,evalsv(:,ikp)) ! apply unitary transformation to the third-variational states so that they ! refer to the first-variational basis evecsv(:,:)=evecsvp(:,:) call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,h,nstsv,zzero,evecsvp, & nstsv) deallocate(evecsv,h,v) end subroutine elk-10.4.5/src/PaxHeaders/zbsht.f900000644000000000000000000000013214760372376013712 xustar0030 mtime=1740764414.846361896 30 atime=1740764413.652355697 30 ctime=1740764414.846361896 elk-10.4.5/src/zbsht.f900000644002504400250440000000261614760372376016441 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zbsht ! !INTERFACE: subroutine zbsht(nr,nri,zfmt1,zfmt2) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on the inner part of the muffin-tin (in,integer) ! zfmt1 : input complex muffin-tin function in spherical harmonics ! (in,complex(*)) ! zfmt2 : output complex muffin-tin function in spherical coordinates ! (out,complex(*)) ! !DESCRIPTION: ! Performs a backward spherical harmonic transform (SHT) on a complex ! muffin-tin function expressed in spherical harmonics to obtain a function in ! spherical coordinates. See also {\tt genshtmat} and {\tt zfsht}. ! ! !REVISION HISTORY: ! Created October 2013 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri complex(8), intent(in) :: zfmt1(*) complex(8), intent(out) :: zfmt2(*) ! local variables integer i ! transform the inner part of the muffin-tin call zgemm('N','N',lmmaxi,nri,lmmaxi,zone,zbshti,lmmaxi,zfmt1,lmmaxi,zzero, & zfmt2,lmmaxi) ! transform the outer part of the muffin-tin i=lmmaxi*nri+1 call zgemm('N','N',lmmaxo,nr-nri,lmmaxo,zone,zbshto,lmmaxo,zfmt1(i),lmmaxo, & zzero,zfmt2(i),lmmaxo) end subroutine !EOC elk-10.4.5/src/PaxHeaders/i3mtv.f900000644000000000000000000000013214760372376013622 xustar0030 mtime=1740764414.848361906 30 atime=1740764413.653355702 30 ctime=1740764414.848361906 elk-10.4.5/src/i3mtv.f900000644002504400250440000000143714760372376016351 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: i3mtv ! !INTERFACE: pure subroutine i3mtv(a,x,y) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix (in,integer(3,3)) ! x : input vector (in,integer(3)) ! y : output vector (out,integer(3)) ! !DESCRIPTION: ! Multiplies the transpose of an integer $3\times 3$ matrix with a vector. ! ! !REVISION HISTORY: ! Created April 2007 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: a(3,3),x(3) integer, intent(out) :: y(3) y(1)=a(1,1)*x(1)+a(2,1)*x(2)+a(3,1)*x(3) y(2)=a(1,2)*x(1)+a(2,2)*x(2)+a(3,2)*x(3) y(3)=a(1,3)*x(1)+a(2,3)*x(2)+a(3,3)*x(3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/spline.f900000644000000000000000000000013214760372376014052 xustar0030 mtime=1740764414.849361911 30 atime=1740764413.655355712 30 ctime=1740764414.849361911 elk-10.4.5/src/spline.f900000644002504400250440000000564614760372376016607 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: spline ! !INTERFACE: subroutine spline(n,x,f,cf) ! !INPUT/OUTPUT PARAMETERS: ! n : number of points (in,integer) ! x : abscissa array (in,real(n)) ! f : input data array (in,real(n)) ! cf : cubic spline coefficients (out,real(3,n)) ! !DESCRIPTION: ! Calculates the coefficients of a cubic spline fitted to input data. In other ! words, given a set of data points $f_i$ defined at $x_i$, where ! $i=1\ldots n$, the coefficients $c_j^i$ are determined such that ! $$ y_i(x)=f_i+c_1^i(x-x_i)+c_2^i(x-x_i)^2+c_3^i(x-x_i)^3, $$ ! is the interpolating function for $x\in[x_i,x_{i+1})$. The coefficients are ! determined piecewise by fitting a cubic polynomial to adjacent points. ! ! !REVISION HISTORY: ! Created November 2011 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: x(n),f(n) real(8), intent(out) :: cf(3,n) ! local variables integer i real(8) x0,x1,x2,x3,y0,y1,y2,y3 real(8) t0,t1,t2,t3,t4,t5,t6,t7 if (n < 1) then write(*,*) write(*,'("Error(spline): n < 1 : ",I8)') n write(*,*) stop end if if (n == 1) then cf(1:3,1)=0.d0 return end if if (n == 2) then cf(1,1)=(f(2)-f(1))/(x(2)-x(1)) cf(2:3,1)=0.d0 cf(1,2)=cf(1,1) cf(2:3,2)=0.d0 return end if if (n == 3) then x0=x(1) x1=x(2)-x0; x2=x(3)-x0 y0=f(1) y1=f(2)-y0; y2=f(3)-y0 t0=1.d0/(x1*x2*(x2-x1)) t3=x1*y2; t4=x2*y1 t1=t0*(x2*t4-x1*t3) t2=t0*(t3-t4) cf(1,1)=t1 cf(2,1)=t2 cf(3,1)=0.d0 t3=2.d0*t2 cf(1,2)=t1+t3*x1 cf(2,2)=t2 cf(3,2)=0.d0 cf(1,3)=t1+t3*x2 cf(2,3)=t2 cf(3,3)=0.d0 return end if x0=x(1) x1=x(2)-x0; x2=x(3)-x0; x3=x(4)-x0 t4=x1-x2; t5=x1-x3; t6=x2-x3 y0=f(1) y1=f(2)-y0; y2=f(3)-y0; y3=f(4)-y0 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=1.d0/(x2*t3*t4*t5*t6) t3=t3*y2 t7=t0*(t1*t4+t2*t6-t3*t5) t4=x1**2; t5=x2**2; t6=x3**2 y1=t3*t6-t1*t5; y3=t2*t5-t3*t4; y2=t1*t4-t2*t6 t1=t0*(x1*y1+x2*y2+x3*y3) t2=-t0*(y1+y2+y3) cf(1,1)=t1; cf(2,1)=t2; cf(3,1)=t7 cf(1,2)=t1+2.d0*t2*x1+3.d0*t7*t4 cf(2,2)=t2+3.d0*t7*x1 cf(3,2)=t7 if (n == 4) then cf(1,3)=t1+2.d0*t2*x2+3.d0*t7*t5 cf(2,3)=t2+3.d0*t7*x2 cf(3,3)=t7 cf(1,4)=t1+2.d0*t2*x3+3.d0*t7*t6 cf(2,4)=t2+3.d0*t7*x3 cf(3,4)=t7 return end if do i=3,n-2 x0=x(i) x1=x(i-1)-x0; x2=x(i+1)-x0; x3=x(i+2)-x0 t4=x1-x2; t5=x1-x3; t6=x2-x3 y0=f(i) y1=f(i-1)-y0; y2=f(i+1)-y0; y3=f(i+2)-y0 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=1.d0/(x2*t3*t4*t5*t6) t3=t3*y2 t7=t0*(t1*t4+t2*t6-t3*t5) t4=x1**2; t5=x2**2; t6=x3**2 y1=t3*t6-t1*t5; y2=t1*t4-t2*t6; y3=t2*t5-t3*t4 t1=t0*(x1*y1+x2*y2+x3*y3) t2=-t0*(y1+y2+y3) cf(1,i)=t1; cf(2,i)=t2; cf(3,i)=t7 end do cf(1,n-1)=t1+2.d0*t2*x2+3.d0*t7*t5 cf(2,n-1)=t2+3.d0*t7*x2 cf(3,n-1)=t7 cf(1,n)=t1+2.d0*t2*x3+3.d0*t7*t6 cf(2,n)=t2+3.d0*t7*x3 cf(3,n)=t7 end subroutine !EOC elk-10.4.5/src/PaxHeaders/gauntyry.f900000644000000000000000000000013214760372376014442 xustar0030 mtime=1740764414.850361917 30 atime=1740764413.657355723 30 ctime=1740764414.850361917 elk-10.4.5/src/gauntyry.f900000644002504400250440000000276514760372376017176 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gauntyry ! !INTERFACE: complex(8) function gauntyry(l1,l2,l3,m1,m2,m3) ! !INPUT/OUTPUT PARAMETERS: ! l1, l2, l3 : angular momentum quantum numbers (in,integer) ! m1, m2, m3 : magnetic quantum numbers (in,integer) ! !DESCRIPTION: ! Returns the complex Gaunt-like coefficient given by ! $\langle Y^{l_1}_{m_1}|R^{l_2}_{m_2}|Y^{l_3}_{m_3}\rangle$, where $Y_{lm}$ ! and $R_{lm}$ are the complex and real spherical harmonics, respectively. ! Suitable for $l_i$ less than 50. See routine {\tt genrlm}. ! ! !REVISION HISTORY: ! Created November 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: l1,l2,l3 integer, intent(in) :: m1,m2,m3 ! local variables ! real constant sqrt(2)/2 real(8), parameter :: c1=0.7071067811865475244d0 real(8) t1 ! external functions real(8), external :: gaunt if (m2 > 0) then if (mod(m2,2) == 0) then t1=c1*(gaunt(l1,l2,l3,m1,m2,m3)+gaunt(l1,l2,l3,m1,-m2,m3)) else t1=c1*(gaunt(l1,l2,l3,m1,m2,m3)-gaunt(l1,l2,l3,m1,-m2,m3)) end if gauntyry=t1 else if (m2 < 0) then if (mod(m2,2) == 0) then t1=c1*(gaunt(l1,l2,l3,m1,m2,m3)-gaunt(l1,l2,l3,m1,-m2,m3)) else t1=c1*(gaunt(l1,l2,l3,m1,m2,m3)+gaunt(l1,l2,l3,m1,-m2,m3)) end if gauntyry=cmplx(0.d0,-t1,8) else gauntyry=gaunt(l1,l2,l3,m1,m2,m3) end if end function !EOC elk-10.4.5/src/PaxHeaders/findnjcmax.f900000644000000000000000000000013214760372376014701 xustar0030 mtime=1740764414.851361922 30 atime=1740764413.658355728 30 ctime=1740764414.851361922 elk-10.4.5/src/findnjcmax.f900000644002504400250440000000074414760372376017430 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine findnjcmax use modmain implicit none ! local variables integer is,n ! find the maximum size of the spherical Bessel function array over all species njcmax=1 do is=1,nspecies n=(lmaxi+1)*nrcmti(is)+(lmaxo+1)*(nrcmt(is)-nrcmti(is)) if (n > njcmax) njcmax=n end do end subroutine elk-10.4.5/src/PaxHeaders/gndstate.f900000644000000000000000000000013214760372376014371 xustar0030 mtime=1740764414.853361932 30 atime=1740764413.660355738 30 ctime=1740764414.853361932 elk-10.4.5/src/gndstate.f900000644002504400250440000002733714760372376017127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2013 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gndstate ! !INTERFACE: subroutine gndstate ! !USES: use modmain use moddftu use modulr use modgw use modmpi use modomp use modvars use modramdisk ! !DESCRIPTION: ! Computes the self-consistent Kohn-Sham ground-state. General information is ! written to the file {\tt INFO.OUT}. First- and second-variational ! eigenvalues, eigenvectors and occupation numbers are written to the ! unformatted files {\tt EVALFV.OUT}, {\tt EVALSV.OUT}, {\tt EVECFV.OUT}, ! {\tt EVECSV.OUT} and {\tt OCCSV.OUT}. The density, magnetisation, Kohn-Sham ! potential and magnetic field are written to {\tt STATE.OUT}. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) ! Added MPI, August 2010 (JKD) !EOP !BOC implicit none ! local variables logical twrite integer ik,iscl0,nmix,nwork real(8) dv,etp,de,timetot character(64) str ! allocatable arrays real(8), allocatable :: work(:) ! initialise global variables call init0 ! initialise k- and G+k-vector-dependent variables call init1 ! initialise q-vector-dependent variables if required if ((xctype(1) < 0).or.ksgwrho) call init2 ! initialise GW variables if required if (ksgwrho) call init3 wrtdsk0=wrtdsk if (task == 0) trdstate=.false. if (task == 1) trdstate=.true. ! only the MPI master process should write files if (mp_mpi) then ! write the real and reciprocal lattice vectors to file call writelat ! write symmetry matrices to file call writesym ! output the k-point set to file call writekpts ! write lattice vectors and atomic positions to file open(50,file='GEOMETRY'//trim(filext),form='FORMATTED') call writegeom(50) close(50) ! write interatomic distances to file open(50,file='IADIST'//trim(filext),form='FORMATTED') call writeiad(50) close(50) ! open INFO.OUT file open(60,file='INFO'//trim(filext),form='FORMATTED') ! write out general information to INFO.OUT call writeinfo(60) write(60,*) ! open TOTENERGY.OUT open(61,file='TOTENERGY'//trim(filext),form='FORMATTED') ! open FERMIDOS.OUT open(62,file='FERMIDOS'//trim(filext),form='FORMATTED') ! open MOMENT.OUT if required if (spinpol) open(63,file='MOMENT'//trim(filext),form='FORMATTED') ! open GAP.OUT open(64,file='GAP'//trim(filext),form='FORMATTED') ! open RMSDVS.OUT open(65,file='RMSDVS'//trim(filext),form='FORMATTED') ! open DTOTENERGY.OUT open(66,file='DTOTENERGY'//trim(filext),form='FORMATTED') ! open MOMENTM.OUT if (spinpol) open(68,file='MOMENTM'//trim(filext),form='FORMATTED') ! open RESIDUAL.OUT if (xctype(1) < 0) open(69,file='RESIDUAL'//trim(filext),form='FORMATTED') end if iscl=0 if (trdstate) then ! read the Kohn-Sham potential and fields from file call readstate if (mp_mpi) then write(60,'("Potential read in from STATE.OUT")') end if else ! initialise the density and magnetisation from atomic data call rhoinit if (spinpol) call maginit ! compute the Kohn-Sham potential and magnetic field call potks(.true.) if (mp_mpi) then write(60,'("Kohn-Sham potential initialised from atomic data")') end if end if if (mp_mpi) flush(60) call genvsig ! size of mixing vector nmix=size(vsbs) ! determine the size of the mixer work array nwork=-1 call mixerifc(mixtype,nmix,vsbs,dv,nwork,vsbs) allocate(work(nwork)) ! initialise the mixer iscl=0 call mixerifc(mixtype,nmix,vsbs,dv,nwork,work) ! default starting loop iscl0=1 ! read in starting loop and mixer work array from file if required if (mixsave.and.trdstate) call readmix(iscl0,nwork,work) ! set the stop signal to .false. tstop=.false. ! set last self-consistent loop flag tlast=.false. etp=0.d0 ! begin the self-consistent loop if (mp_mpi) then call writebox(60,"Self-consistent loop started") end if do iscl=iscl0,maxscl if (mp_mpi) then write(str,'("Loop number : ",I0)') iscl call writebox(60,trim(str)) end if if (iscl >= maxscl) then if (mp_mpi) then write(60,*) write(60,'("Reached self-consistent loops maximum")') end if if (maxscl > 1) then write(*,*) write(*,'("Warning(gndstate): failed to reach self-consistency after ", & &I4," loops")') iscl end if tlast=.true. end if if (mp_mpi) flush(60) ! always write the eigenvectors to disk on the last loop if (tlast) wrtdsk=.true. ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! write out the linearisation energies if (mp_mpi) call writelinen ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! generate the first- and second-variational eigenvectors and eigenvalues call genevfsv ! find the occupation numbers and Fermi energy call occupy if (mp_mpi) then if (autoswidth) then write(60,*) write(60,'("New smearing width : ",G18.10)') swidth end if ! write the occupation numbers to file do ik=1,nkpt call putoccsv(filext,ik,occsv(:,ik)) end do ! write eigenvalues to file call writeeval ! write the Fermi energy to file call writefermi end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! generate the density and magnetisation if (ksgwrho) then ! density calculated from the GW approximation call gwrhomag else ! density calculated directly from the Kohn-Sham states call rhomag end if ! DFT+U or fixed tensor moment calculation if ((dftu /= 0).or.(ftmtype /= 0)) then ! generate the muffin-tin density matrix used for computing the potential matrix call gendmatmt ! write the FTM tensor moments to file if (ftmtype /= 0) call writeftm ! generate the DFT+U or FTM muffin-tin potential matrices call genvmatmt end if if (dftu /= 0) then if (mp_mpi) then ! write the DFT+U matrices to file call writedftu ! calculate and write tensor moments to file if (tmwrite) call writetm3 end if end if ! compute the Kohn-Sham potential and magnetic field call potks(.true.) ! mix the old effective potential and field with the new call mixerifc(mixtype,nmix,vsbs,dv,nwork,work) ! calculate and add the fixed spin moment effective field (after mixing) call bfieldfsm call addbfsm ! Fourier transform Kohn-Sham potential to G-space call genvsig ! reduce the external magnetic fields if required if (reducebf < 1.d0) then bfieldc(:)=bfieldc(:)*reducebf bfcmt(:,:,:)=bfcmt(:,:,:)*reducebf end if ! compute the paramagnetic current density and total current if required if (tjr.and.tlast) then call genjpr call genjtot end if ! compute the energy components call energy if (mp_mpi) then ! output energy components call writeengy(60) write(60,*) write(60,'("Density of states at Fermi energy : ",G18.10)') fermidos write(60,'(" (states/Hartree/unit cell)")') write(60,*) write(60,'("Estimated indirect band gap : ",G18.10)') bandgap(1) write(60,'(" from k-point ",I6," to k-point ",I6)') ikgap(1),ikgap(2) write(60,'("Estimated direct band gap : ",G18.10)') bandgap(2) write(60,'(" at k-point ",I6)') ikgap(3) ! write total energy to TOTENERGY.OUT write(61,'(G22.12)') engytot flush(61) ! write DOS at Fermi energy to FERMIDOS.OUT write(62,'(G18.10)') fermidos flush(62) ! output charges and moments call writechg(60) if (spinpol) then call writemom(60) ! write total moment to MOMENT.OUT write(63,'(3G18.10)') momtot(1:ndmag) flush(63) ! write total moment magnitude to MOMENTM.OUT write(68,'(G18.10)') momtotm flush(68) end if ! write estimated Kohn-Sham indirect band gap write(64,'(G22.12)') bandgap(1) flush(64) ! output effective fields for fixed spin moment calculations if (fsmtype /= 0) call writefsm(60) ! write the average electric field in each muffin-tin if (tefield) call writeefield(60) ! check for existence of the WRITE file call checkwrite(twrite) ! check self-consistent loop number modulo nwrite if (nwrite >= 1) then if (mod(iscl,nwrite) == 0) twrite=.true. end if ! write STATE.OUT and mixer work array if required if (twrite) then call writestate write(60,*) write(60,'("Wrote STATE.OUT")') if (mixsave) call writemix(nwork,work) end if ! write OEP step size and residual if (xctype(1) < 0) then write(60,*) write(60,'("OEP iterative solver step size : ",G18.10)') tauoep write(60,'("Magnitude of OEP residual : ",G18.10)') resoep write(69,'(G18.10)') resoep flush(69) end if end if ! exit self-consistent loop if required if (tlast) goto 10 ! check for convergence if (iscl >= iscl0+1) then de=abs(engytot-etp) if (mp_mpi) then write(60,*) write(60,'("RMS change in Kohn-Sham potential (target) : ",G18.10," (",& &G18.10,")")') dv,epspot write(65,'(G18.10)') dv flush(65) write(60,'("Absolute change in total energy (target) : ",G18.10," (",& &G18.10,")")') de,epsengy write(66,'(G18.10)') de flush(66) if ((dv < epspot).and.(de < epsengy)) then write(60,*) write(60,'("Convergence targets achieved")') tlast=.true. end if end if end if ! average the current and previous total energies and store if (iscl == iscl0) etp=engytot etp=0.75d0*engytot+0.25d0*etp ! check for STOP file call checkstop if (tstop) tlast=.true. ! broadcast tlast from master process to all other processes call mpi_bcast(tlast,1,mpi_logical,0,mpicom,ierror) ! output the current total CPU time timetot=timeinit+timemat+timefv+timesv+timerho+timepot+timefor if (mp_mpi) then write(60,*) write(60,'("Time (CPU seconds) : ",F12.2)') timetot end if ! end the self-consistent loop end do 10 continue ! synchronise MPI processes call mpi_barrier(mpicom,ierror) if (mp_mpi) then call writebox(60,"Self-consistent loop stopped") ! write STATE.OUT and mixer work array only if maxscl > 1 if (maxscl > 1) then call writestate write(60,*) write(60,'("Wrote STATE.OUT")') if (mixsave) call writemix(nwork,work) end if end if ! compute forces if required if (tforce) then call force ! output forces to INFO.OUT if (mp_mpi) call writeforces(60) end if ! output the paramagnetic current if (tjr.and.mp_mpi) then write(60,*) write(60,'("Total paramagnetic current per unit cell")') write(60,'(3G18.10)') jtot write(60,'(" magnitude : ",G18.10)') jtotm end if ! total time used timetot=timeinit+timemat+timefv+timesv+timerho+timepot+timefor if (mp_mpi) then ! output timing information write(60,*) write(60,'("Timings (CPU seconds) :")') write(60,'(" initialisation",T40,": ",F12.2)') timeinit write(60,'(" Hamiltonian and overlap matrix set up",T40,": ",F12.2)') timemat write(60,'(" first-variational eigenvalue equation",T40,": ",F12.2)') timefv if (tevecsv) then write(60,'(" second-variational calculation",T40,": ",F12.2)') timesv end if write(60,'(" charge density calculation",T40,": ",F12.2)') timerho write(60,'(" potential calculation",T40,": ",F12.2)') timepot if (tforce) then write(60,'(" force calculation",T40,": ",F12.2)') timefor end if write(60,'(" total",T40,": ",F12.2)') timetot ! close the INFO.OUT file close(60) ! close the TOTENERGY.OUT file close(61) ! close the FERMIDOS.OUT file close(62) ! close the MOMENT.OUT and MOMENTM.OUT files if (spinpol) then close(63); close(68) end if ! close the GAP.OUT file close(64) ! close the RMSDVS.OUT file close(65) ! close the DTOTENERGY.OUT file close(66) ! close the RESIDUAL.OUT file if (xctype(1) < 0) close(69) ! write to VARIABLES.OUT if required if (wrtvars) call writegsvars end if deallocate(work) wrtdsk=wrtdsk0 ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine !EOC elk-10.4.5/src/PaxHeaders/sstask.f900000644000000000000000000000013214760372376014070 xustar0030 mtime=1740764414.854361937 30 atime=1740764413.662355749 30 ctime=1740764414.854361937 elk-10.4.5/src/sstask.f900000644002504400250440000000165414760372376016620 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine sstask(fnum,fext) use modmain use modmpi implicit none ! arguments integer, intent(in) :: fnum character(*), intent(out) :: fext ! local variables logical exist ! only master process should search for file if (.not.mp_mpi) goto 10 do iqss=1,nqpt ! construct the spin-spiral file extension call ssfext(iqss,fext) ! determine if the SS file exists inquire(file='SS'//trim(fext),exist=exist) if (.not.exist) then open(fnum,file='SS'//trim(fext),form='FORMATTED') goto 10 end if end do iqss=0 write(*,'("Info(sstask): nothing more to do")') 10 continue ! broadcast to all other processes call mpi_bcast(iqss,1,mpi_integer,0,mpicom,ierror) if (iqss == 0) then fext='.OUT' else call ssfext(iqss,fext) end if end subroutine elk-10.4.5/src/PaxHeaders/fermisurf.f900000644000000000000000000000013214760372376014562 xustar0030 mtime=1740764414.856361948 30 atime=1740764413.663355754 30 ctime=1740764414.856361948 elk-10.4.5/src/fermisurf.f900000644002504400250440000001210614760372376017304 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine fermisurf use modmain use modomp implicit none ! local variables integer ik,ist,np,nfp,i integer ist0,ist1,jst0,jst1 integer l,i1,i2,i3,nthd real(8) e0,e1,v(3),x,fn ! allocatable arrays real(8), allocatable :: evalfv(:,:),vpc(:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) ! external functions real(8), external :: sdelta ! initialise universal variables call init0 ! no k-point reduction for the collinear case reducek0=reducek if (ndmag == 1) reducek=0 call init1 ! read density and potentials from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! begin parallel loop over reduced k-points set call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evalfv,evecfv,evecsv) & !$OMP NUM_THREADS(nthd) allocate(evalfv(nstfv,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt !$OMP CRITICAL(fermisurf_) write(*,'("Info(fermisurf): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(fermisurf_) ! solve the first- and second-variational eigenvalue equations call eveqn(ik,evalfv,evecfv,evecsv) ! end loop over reduced k-points set end do !$OMP END DO deallocate(evalfv,evecfv,evecsv) !$OMP END PARALLEL call freethd(nthd) ! if iterative diagonalisation is used the eigenvalues must be reordered if (tefvit.and.(.not.spinpol)) then do ik=1,nkpt call sort(nstsv,evalsv(:,ik)) end do end if ! generate the plotting point grid in Cartesian coordinates (this has the same ! arrangement as the k-point grid) np=np3d(1)*np3d(2)*np3d(3) allocate(vpc(3,np)) call plotpt3d(vpc) do i=1,np v(:)=vpc(:,i) call r3mv(bvec,v,vpc(:,i)) end do ! number of files to plot (2 for collinear magnetism, 1 otherwise) if (ndmag == 1) then nfp=2 else nfp=1 end if do l=1,nfp if (nfp == 2) then if (l == 1) then open(50,file='FERMISURF_UP.OUT',form='FORMATTED',action='WRITE') jst0=1; jst1=nstfv else open(50,file='FERMISURF_DN.OUT',form='FORMATTED',action='WRITE') jst0=nstfv+1; jst1=2*nstfv end if else open(50,file='FERMISURF.OUT',form='FORMATTED',action='WRITE') jst0=1; jst1=nstsv end if if ((task == 100).or.(task == 101)) then ! find the range of eigenvalues which contribute to the Fermi surface (Lars) ist0=jst1; ist1=jst0 do ist=jst0,jst1 e0=minval(evalsv(ist,:)); e1=maxval(evalsv(ist,:)) ! determine if the band crosses the Fermi energy if ((e0 < efermi).and.(e1 > efermi)) then ist0=min(ist0,ist); ist1=max(ist1,ist) end if end do else ! use all eigenvalues ist0=jst0; ist1=jst1 end if if ((task == 100).or.(task == 103)) then write(50,'(3I6," : grid size")') np3d(:) i=0 do i3=0,ngridk(3)-1 do i2=0,ngridk(2)-1 do i1=0,ngridk(1)-1 i=i+1 ik=ivkik(i1,i2,i3) if (task == 100) then ! write product of eigenstates minus the Fermi energy fn=product(evalsv(ist0:ist1,ik)-efermi) else ! write single smooth delta function at the Fermi energy fn=0.d0 do ist=ist0,ist1 x=(evalsv(ist,ik)-efermi)/swidth fn=fn+sdelta(stype,x)/swidth end do end if write(50,'(4G18.10)') vpc(:,i),fn end do end do end do else write(50,'(4I6," : grid size, number of states")') np3d(:),ist1-ist0+1 i=0 do i3=0,ngridk(3)-1 do i2=0,ngridk(2)-1 do i1=0,ngridk(1)-1 i=i+1 ik=ivkik(i1,i2,i3) write(50,'(3G18.10)',advance='NO') vpc(:,i) do ist=ist0,ist1 if (task == 101) then ! write the eigenvalues minus the Fermi energy separately write(50,'(F14.8)',advance='NO') evalsv(ist,ik)-efermi else ! write separate smooth delta functions at the Fermi energy x=(evalsv(ist,ik)-efermi)/swidth write(50,'(F14.8)',advance='NO') sdelta(stype,x)/swidth end if end do write(50,*) end do end do end do end if close(50) end do write(*,*) write(*,'("Info(fermisurf):")') if (ndmag == 1) then write(*,'(" 3D Fermi surface data written to FERMISURF_UP.OUT and & &FERMISURF_DN.OUT")') else write(*,'(" 3D Fermi surface data written to FERMISURF.OUT")') end if if (task == 100) then write(*,'(" in terms of the product of eigenvalues minus the Fermi energy")') else if (task == 101) then write(*,'(" in terms of separate eigenvalues minus the Fermi energy")') else if (task == 103) then write(*,'(" in terms of a smooth delta function at the Fermi energy")') else write(*,'(" in terms of separate delta functions at the Fermi energy")') end if deallocate(vpc) ! restore original parameters reducek=reducek0 end subroutine elk-10.4.5/src/PaxHeaders/spiralsc.f900000644000000000000000000000013214760372376014400 xustar0030 mtime=1740764414.857361953 30 atime=1740764413.665355764 30 ctime=1740764414.857361953 elk-10.4.5/src/spiralsc.f900000644002504400250440000000450014760372376017121 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine spiralsc use modmain use modmpi use moddelf implicit none ! local variables integer nq,iq,jq real(8) q ! store original parameters avec0(:,:)=avec(:,:) natoms0(:)=natoms(:) atposl0(:,:,:)=atposl(:,:,:) bfcmt00(:,:,:)=bfcmt0(:,:,:) mommtfix0(:,:,:)=mommtfix(:,:,:) autokpt0=autokpt ngridk0(:)=ngridk ! initialise universal variables call init0 ! initialise q-point dependent variables call init2 ! store original parameters atposc0(:,:,:)=atposc(:,:,:) 10 continue call sstask(80,filext) ! if nothing more to do then restore input parameters and return if (iqss == 0) then filext='.OUT' natoms(:)=natoms0(:) avec(:,:)=avec0(:,:) atposl(:,:,:)=atposl0(:,:,:) bfcmt0(:,:,:)=bfcmt00(:,:,:) mommtfix(:,:,:)=mommtfix0(:,:,:) autokpt=autokpt0 ngridk(:)=ngridk0(:) return end if ! spiral dry run: just generate empty SS files if (task == 352) goto 10 if (mp_mpi) then write(*,'("Info(spiralsc): working on ",A)') 'SS'//trim(filext) end if ! determine k-point grid size from radkpt autokpt=.true. ! generate the spin-spiral supercell call genscss ! initialise or read the charge density and potentials from file trdstate=(task == 351) ! run the ground-state calculation call gndstate if (mp_mpi) then write(80,'(I6,T20," : number of unit cells in supercell")') nscss write(80,'(G18.10,T20," : total energy per unit cell")') engytot/dble(nscss) write(80,*) write(80,'("q-point in lattice and Cartesian coordinates :")') write(80,'(3G18.10)') vql(:,iqss) write(80,'(3G18.10)') vqc(:,iqss) q=sqrt(vqc(1,iqss)**2+vqc(2,iqss)**2+vqc(3,iqss)**2) write(80,'(G18.10,T20," : length of q-vector")') q write(80,*) nq=nint(dble(nqptnr)*wqpt(iqss)) write(80,'(I6,T20," : number of equivalent q-points")') nq write(80,'("Equivalent q-points in lattice and Cartesian coordinates :")') do iq=1,nqptnr jq=ivqiq(ivq(1,iq),ivq(2,iq),ivq(3,iq)) if (jq == iqss) then write(80,'(3G18.10)') vql(:,iq) write(80,'(3G18.10)') vqc(:,iq) write(80,*) end if end do close(80) end if ! delete the eigenvector files call delfiles(evec=.true.) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) goto 10 end subroutine elk-10.4.5/src/PaxHeaders/atom.f900000644000000000000000000000013114760372376013517 xustar0030 mtime=1740764414.858361958 29 atime=1740764413.66635577 30 ctime=1740764414.858361958 elk-10.4.5/src/atom.f900000644002504400250440000001400214760372376016237 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: atom ! !INTERFACE: subroutine atom(sol,ptnucl,zn,nst,n,l,k,occ,xctype,xcgrad,nr,r,eval,rho,vr,rwf) ! !USES: use modxcifc ! !INPUT/OUTPUT PARAMETERS: ! sol : speed of light in atomic units (in,real) ! ptnucl : .true. if the nucleus is a point particle (in,logical) ! zn : nuclear charge (in,real) ! nst : number of states to solve for (in,integer) ! n : priciple quantum number of each state (in,integer(nst)) ! l : quantum number l of each state (in,integer(nst)) ! k : quantum number k (l or l+1) of each state (in,integer(nst)) ! occ : occupancy of each state (inout,real(nst)) ! xctype : exchange-correlation type (in,integer(3)) ! xcgrad : 1 for GGA functional, 0 otherwise (in,integer) ! nr : number of radial mesh points (in,integer) ! r : radial mesh (in,real(nr)) ! eval : eigenvalue without rest-mass energy for each state (out,real(nst)) ! rho : charge density (out,real(nr)) ! vr : self-constistent potential (out,real(nr)) ! rwf : major and minor components of radial wavefunctions for each state ! (out,real(nr,2,nst)) ! !DESCRIPTION: ! Solves the Dirac-Kohn-Sham equations for an atom using the ! exchange-correlation functional {\tt xctype} and returns the self-consistent ! radial wavefunctions, eigenvalues, charge densities and potentials. Requires ! the exchange-correlation interface routine {\tt xcifc}. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) ! Fixed s.c. convergence problem, October 2003 (JKD) ! Added support for GGA functionals, June 2006 (JKD) ! !EOP !BOC implicit none ! arguments real(8), intent(in) :: sol logical, intent(in) :: ptnucl real(8), intent(in) :: zn integer, intent(in) :: nst integer, intent(in) :: n(nst),l(nst),k(nst) real(8), intent(inout) :: occ(nst) integer, intent(in) :: xctype(3),xcgrad integer, intent(in) :: nr real(8), intent(in) :: r(nr) real(8), intent(out) :: eval(nst) real(8), intent(out) :: rho(nr),vr(nr) real(8), intent(out) :: rwf(nr,2,nst) ! local variables integer, parameter :: maxscl=200 integer ir,ist,iscl real(8), parameter :: fourpi=12.566370614359172954d0 ! potential convergence tolerance real(8), parameter :: eps=1.d-6 real(8) dv,dvp,ze,beta,t1 ! allocatable arrays real(8), allocatable :: vn(:),vh(:),ex(:),ec(:),vx(:),vc(:),vrp(:) real(8), allocatable :: ri(:),wpr(:,:),fr1(:),fr2(:),gr1(:),gr2(:) real(8), allocatable :: grho(:),g2rho(:),g3rho(:) if (nst < 1) then write(*,*) write(*,'("Error(atom): nst < 1 : ",I8)') nst write(*,*) stop end if ! allocate local arrays allocate(vn(nr),vh(nr),ex(nr),ec(nr),vx(nr),vc(nr),vrp(nr)) allocate(ri(nr),wpr(4,nr),fr1(nr),fr2(nr),gr1(nr),gr2(nr)) if (xcgrad == 1) then allocate(grho(nr),g2rho(nr),g3rho(nr)) end if ! find total electronic charge ze=0.d0 do ist=1,nst ze=ze+occ(ist) end do ! set up nuclear potential call potnucl(ptnucl,nr,r,zn,vn) do ir=1,nr ri(ir)=1.d0/r(ir) ! initialise the Kohn-Sham potential to the nuclear potential vr(ir)=vn(ir) end do ! determine the weights for radial integration call wsplintp(nr,r,wpr) dvp=0.d0 vrp(1:nr)=0.d0 ! initialise mixing parameter beta=0.5d0 ! initialise eigenvalues to relativistic values (minus the rest mass energy) do ist=1,nst t1=sqrt(dble(k(ist)**2)-(zn/sol)**2) t1=(dble(n(ist)-abs(k(ist)))+t1)**2 t1=1.d0+((zn/sol)**2)/t1 eval(ist)=sol**2/sqrt(t1)-sol**2 end do ! start of self-consistent loop do iscl=1,maxscl ! solve the Dirac equation for each state !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) do ist=1,nst call rdirac(sol,n(ist),l(ist),k(ist),nr,r,vr,eval(ist),rwf(:,1,ist), & rwf(:,2,ist)) end do !$OMP END PARALLEL DO ! compute the charge density do ir=1,nr t1=sum(occ(1:nst)*(rwf(ir,1,1:nst)**2+rwf(ir,2,1:nst)**2)) fr1(ir)=t1 fr2(ir)=t1*ri(ir) rho(ir)=(1.d0/fourpi)*t1*ri(ir)**2 end do call splintwp(nr,wpr,fr1,gr1) call splintwp(nr,wpr,fr2,gr2) ! find the Hartree potential t1=gr2(nr) vh(1:nr)=gr1(1:nr)*ri(1:nr)+t1-gr2(1:nr) ! normalise charge density and potential t1=ze/gr1(nr) rho(1:nr)=t1*rho(1:nr) vh(1:nr)=t1*vh(1:nr) ! compute the exchange-correlation energy and potential if (xcgrad == 1) then ! GGA functional ! |grad rho| call fderiv(1,nr,r,rho,grho) ! grad^2 rho call fderiv(2,nr,r,rho,g2rho) do ir=1,nr g2rho(ir)=g2rho(ir)+2.d0*ri(ir)*grho(ir) end do ! approximate (grad rho).(grad |grad rho|) do ir=1,nr g3rho(ir)=grho(ir)*g2rho(ir) end do call xcifc(xctype,nr,rho=rho,grho=grho,g2rho=g2rho,g3rho=g3rho,ex=ex,ec=ec,& vx=vx,vc=vc) else ! LDA functional call xcifc(xctype,nr,rho=rho,ex=ex,ec=ec,vx=vx,vc=vc) end if ! self-consistent potential vr(1:nr)=vh(1:nr)+vx(1:nr)+vc(1:nr) ! determine change in potential t1=sum((vr(1:nr)-vrp(1:nr))**2) dv=sqrt(t1)/dble(nr) if (iscl > 2) then ! reduce beta if change in potential is diverging if (dv > dvp) beta=beta*0.8d0 beta=max(beta,0.01d0) end if dvp=dv do ir=1,nr ! mix old and new potentials vr(ir)=(1.d0-beta)*vrp(ir)+beta*vr(ir) vrp(ir)=vr(ir) ! add nuclear potential vr(ir)=vr(ir)+vn(ir) end do ! check for convergence if ((iscl > 2).and.(dv < eps)) goto 10 ! end self-consistent loop end do write(*,*) write(*,'("Warning(atom): maximum iterations exceeded")') 10 continue deallocate(vn,vh,ex,ec,vx,vc,vrp) deallocate(ri,wpr,fr1,fr2,gr1,gr2) if (xcgrad == 1) deallocate(grho,g2rho,g3rho) return contains pure subroutine splintwp(n,wp,f,g) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wp(*),f(n) real(8), intent(out) :: g(n) ! local variables integer i,j real(8) sm g(1)=0.d0 sm=wp(5)*f(1)+wp(6)*f(2)+wp(7)*f(3)+wp(8)*f(4) g(2)=sm do i=2,n-2 j=i*4+1 sm=sm+wp(j)*f(i-1)+wp(j+1)*f(i)+wp(j+2)*f(i+1)+wp(j+3)*f(i+2) g(i+1)=sm end do j=(n-1)*4+1 g(n)=sm+wp(j)*f(n-3)+wp(j+1)*f(n-2)+wp(j+2)*f(n-1)+wp(j+3)*f(n) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/maginit.f900000644000000000000000000000013114760372376014207 xustar0030 mtime=1740764414.860361968 29 atime=1740764413.66835578 30 ctime=1740764414.860361968 elk-10.4.5/src/maginit.f900000644002504400250440000000210314760372376016726 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine maginit use modmain implicit none ! local variables integer idm,is,ia,ias,np ! magnetisation as fraction of density real(8), parameter :: fmr=0.15d0 real(8) v(3),t1 ! initialise muffin-tin magnetisation do ias=1,natmtot is=idxis(ias) ia=idxia(ias) np=npmt(is) v(1:3)=bfcmt(1:3,ia,is)+bfieldc(1:3) t1=sqrt(v(1)**2+v(2)**2+v(3)**2) if (t1 > 1.d-8) then t1=-fmr/t1 v(1:3)=t1*v(1:3) if (.not.ncmag) v(1)=v(3) do idm=1,ndmag t1=v(idm) magmt(1:np,ias,idm)=t1*rhomt(1:np,ias) end do else magmt(1:np,ias,1:ndmag)=0.d0 end if end do ! initialise interstitial magnetisation v(1:3)=bfieldc(1:3) t1=sqrt(v(1)**2+v(2)**2+v(3)**2) if (t1 > 1.d-8) then t1=-fmr/t1 v(1:3)=t1*v(1:3) if (.not.ncmag) v(1)=v(3) do idm=1,ndmag t1=v(idm) magir(1:ngtot,idm)=t1*rhoir(1:ngtot) end do else magir(1:ngtot,1:ndmag)=0.d0 end if end subroutine elk-10.4.5/src/PaxHeaders/exxengyk.f900000644000000000000000000000013114760372376014421 xustar0030 mtime=1740764414.861361974 29 atime=1740764413.67035579 30 ctime=1740764414.861361974 elk-10.4.5/src/exxengyk.f900000644002504400250440000001471114760372376017150 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine exxengyk(ikp) use modmain implicit none ! arguments integer, intent(in) :: ikp ! local variables integer iq,ik,jk,m integer nst1,nst2,ist,jst integer is,ia,ias integer nrc,nrci,npc integer iv(3),ig real(8) ex,vc(3) complex(8) z1 ! automatic arrays integer idx(nstsv) ! allocatable arrays real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqrmt(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:),wfcr(:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:),crhoir(:) complex(4), allocatable :: cvclmt(:,:),cvclir(:) ! external functions complex(8), external :: zcfinp,zcfmtinp ! get the eigenvectors from file for input reduced k-point allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) call getevecfv(filext,ikp,vkl(:,ikp),vgkl(:,:,:,ikp),evecfv) call getevecsv(filext,ikp,vkl(:,ikp),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) call match(ngk(1,ikp),vgkc(:,:,1,ikp),gkc(:,1,ikp),sfacgk(:,:,1,ikp),apwalm) ! count and index the occupied states nst1=0 do ist=1,nstsv if (evalsv(ist,ikp) > efermi) cycle nst1=nst1+1 idx(nst1)=ist end do ! calculate the wavefunctions for occupied states of the input k-point allocate(wfmt1(npcmtmax,natmtot,nspinor,nst1),wfir1(ngtc,nspinor,nst1)) call genwfsv_sp(.false.,.false.,nst1,idx,ngdgc,igfc,ngk(1,ikp),igkig(:,1,ikp), & apwalm,evecfv,evecsv,wfmt1,ngtc,wfir1) ! allocate local arrays allocate(vgqc(3,ngvc),gqc(ngvc),gclgq(ngvc)) allocate(jlgqrmt(0:lnpsd,ngvc,nspecies)) allocate(ylmgq(lmmaxo,ngvc),sfacgq(ngvc,natmtot)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv)) allocate(wfir2(ngtc,nspinor,nstsv)) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) allocate(cvclmt(npcmtmax,natmtot),cvclir(ngtc)) ! zero the local exchange energy variable ex=0.d0 ! start loop over non-reduced k-point set do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! determine the q-vector iv(:)=ivk(:,ikp)-ivk(:,ik) iv(:)=modulo(iv(:),ngridk(:)) ! check if the q-point is in user-defined set iv(:)=iv(:)*ngridq(:) if (any(mod(iv(:),ngridk(:)) /= 0)) cycle iv(:)=iv(:)/ngridk(:) iq=ivqiq(iv(1),iv(2),iv(3)) vc(:)=vkc(:,ikp)-vkc(:,ik) do ig=1,ngvc ! determine the G+q-vectors vgqc(1:3,ig)=vgc(1:3,ig)+vc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! structure factors for G+q call gensfacgp(ngvc,vgqc,ngvc,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngvc,gqc,gclgq) ! compute the required spherical Bessel functions call genjlgprmt(lnpsd,ngvc,gqc,ngvc,jlgqrmt) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! get the eigenvectors from file for non-reduced k-point call getevecfv(filext,0,vkl(:,ik),vgkl(:,:,1,ik),evecfv) call getevecsv(filext,0,vkl(:,ik),evecsv) ! count and index the occupied states nst2=0 do jst=1,nstsv if (evalsv(jst,jk) > efermi) cycle nst2=nst2+1 idx(nst2)=jst end do ! calculate the wavefunctions for occupied states call genwfsv_sp(.false.,.false.,nst2,idx,ngdgc,igfc,ngk(1,ik),igkig(:,1,ik), & apwalm,evecfv,evecsv,wfmt2,ngtc,wfir2) !--------------------------------------------! ! valence-valence-valence contribution ! !--------------------------------------------! do jst=1,nst2 do ist=1,nst1 ! calculate the complex overlap density call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,jst),wfir2(:,:,jst), & wfmt1(:,:,:,ist),wfir1(:,:,ist),crhomt,crhoir) ! calculate the Coulomb potential call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax,crhomt,cvclmt) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gqc, & gclgq,ngvc,jlgqrmt,ylmgq,sfacgq,crhoir,npcmtmax,cvclmt,cvclir) cvclir(1:ngtc)=cvclir(1:ngtc)*cfrc(1:ngtc) z1=zcfinp(crhomt,crhoir,cvclmt,cvclir) ex=ex-0.5d0*occmax*wkpt(ikp)*wqptnr*dble(z1) end do end do ! end loop over non-reduced k-point set end do deallocate(vgqc,gqc,gclgq,jlgqrmt) deallocate(evecfv,evecsv) deallocate(apwalm,ylmgq,sfacgq) deallocate(wfmt2,wfir2) !-----------------------------------------! ! valence-core-valence contribution ! !-----------------------------------------! allocate(wfcr(npcmtmax,2)) ! begin loops over atoms and species do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do jst=1,nstsp(is) if (spcore(jst,is)) then do m=-ksp(jst,is),ksp(jst,is)-1 ! generate the core wavefunction in spherical coordinates (pass in m-1/2) call wavefcr(.false.,lradstp,is,ia,jst,m,npcmtmax,wfcr) do ist=1,nst1 ! calculate the complex overlap density in spherical harmonics if (spinpol) then call crho2(npc,wfcr,wfcr(:,2),wfmt1(:,ias,1,ist), & wfmt1(:,ias,2,ist),crhomt(:,ias)) else call crho1(npc,wfcr,wfmt1(:,ias,1,ist),crhomt(:,ias)) end if call cfshtip(nrc,nrci,crhomt(:,ias)) ! calculate the Coulomb potential call cpotclmt(nrc,nrci,nrcmtmax,rlcmt(:,:,is),wprcmt(:,:,is), & crhomt(:,ias),cvclmt(:,ias)) z1=zcfmtinp(nrc,nrci,wr2cmt(:,is),crhomt(:,ias),cvclmt(:,ias)) ex=ex-occmax*wkpt(ikp)*dble(z1) end do ! end loop over m end do ! end loop over jst end if end do ! end loops over atoms and species end do end do ! add to global exchange energy !$OMP CRITICAL(exxengyk_) engyx=engyx+ex !$OMP END CRITICAL(exxengyk_) deallocate(wfmt1,wfir1,wfcr) deallocate(crhomt,crhoir,cvclmt,cvclir) return contains pure subroutine crho1(n,wf1,wf2,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf1(n),wf2(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf1(1:n))*wf2(1:n) end subroutine pure subroutine crho2(n,wf11,wf12,wf21,wf22,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf11(n),wf12(n),wf21(n),wf22(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf11(1:n))*wf21(1:n)+conjg(wf12(1:n))*wf22(1:n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/moke.f900000644000000000000000000000013214760372376013513 xustar0030 mtime=1740764414.862361979 30 atime=1740764413.671355796 30 ctime=1740764414.862361979 elk-10.4.5/src/moke.f900000644002504400250440000000412014760372376016232 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine moke use modmain implicit none ! local variables integer iw,ios complex(8) z1,z2,z3 ! allocatable arrays real(8), allocatable :: w(:),sig1(:,:),sig2(:,:) complex(8), allocatable :: kerr(:) ! calculate dielectric function for the 11 and 12 components noptcomp=2 optcomp(1,1)=1 optcomp(2,1)=1 optcomp(1,2)=1 optcomp(2,2)=2 call dielectric ! allocate local arrays allocate(w(nwplot)) allocate(sig1(nwplot,2),sig2(nwplot,2)) allocate(kerr(nwplot)) ! read diagonal contribution to optical conductivity open(50,file='SIGMA_11.OUT',status='OLD',form='FORMATTED',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(moke): error opening SIGMA_11.OUT")') write(*,*) stop end if do iw=1,nwplot read(50,'(2G18.10)') w(iw),sig1(iw,1) end do read(50,*) do iw=1,nwplot read(50,'(2G18.10)') w(iw),sig2(iw,1) end do close(50) ! read off-diagonal contribution to optical conductivity open(50,file='SIGMA_12.OUT',status='OLD',form='FORMATTED',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(moke): error opening SIGMA_12.OUT")') write(*,*) stop end if do iw=1,nwplot read(50,'(2G18.10)') w(iw),sig1(iw,2) end do read(50,*) do iw=1,nwplot read(50,'(2G18.10)') w(iw),sig2(iw,2) end do close(50) ! calculate the complex Kerr angle do iw=1,nwplot if (w(iw) > 0.d0) then z1=cmplx(sig1(iw,1),sig2(iw,1),8) z2=cmplx(sig1(iw,2),sig2(iw,2),8) z3=z1*sqrt(1.d0+fourpi*zi*z1/w(iw)) if (abs(z3) > 1.d-8) then kerr(iw)=-z2/z3 else kerr(iw)=0.d0 end if else kerr(iw)=0.d0 end if end do open(50,file='KERR.OUT',form='FORMATTED') do iw=1,nwplot write(50,'(2G18.10)') w(iw),dble(kerr(iw))*180.d0/pi end do write(50,'(" ")') do iw=1,nwplot write(50,'(2G18.10)') w(iw),aimag(kerr(iw))*180.d0/pi end do close(50) write(*,*) write(*,'("Info(moke):")') write(*,'(" complex Kerr angle in degrees written to KERR.OUT")') deallocate(w,sig1,sig2,kerr) end subroutine elk-10.4.5/src/PaxHeaders/hmlrad.f900000644000000000000000000000013214760372376014027 xustar0030 mtime=1740764414.863361984 30 atime=1740764413.673355806 30 ctime=1740764414.863361984 elk-10.4.5/src/hmlrad.f900000644002504400250440000001342414760372376016555 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2016 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: hmlrad ! !INTERFACE: subroutine hmlrad ! !USES: use modmain use modomp ! !DESCRIPTION: ! Calculates the radial Hamiltonian integrals of the APW and local-orbital ! basis functions. In other words, for atom $\alpha$, it computes integrals of ! the form ! $$ h^{\alpha}_{qq';ll'l''m''}=\begin{cases} ! \int_0^{R_i}u^{\alpha}_{q;l}(r)H u^{\alpha}_{q';l'}(r)r^2dr & l''=0 \\ ! \int_0^{R_i}u^{\alpha}_{q;l}(r)V^{\alpha}_{l''m''}(r) ! u^{\alpha}_{q';l'}(r)r^2dr & l''>0 \end{cases} $$ ! where $u^{\alpha}_{q;l}$ is the $q$th APW radial function for angular ! momentum $l$; $H$ is the Hamiltonian of the radial Schr\"{o}dinger equation; ! and $V^{\alpha}_{l''m''}$ is the muffin-tin Kohn-Sham potential. Similar ! integrals are calculated for APW-local-orbital and ! local-orbital-local-orbital contributions. ! ! !REVISION HISTORY: ! Created December 2003 (JKD) ! Updated for compressed muffin-tin functions, March 2016 (JKD) !EOP !BOC implicit none ! local variables integer is,ias,nthd integer nr,nri,iro,i0,i1 integer l1,l2,l3,lm2 integer io,jo,ilo,jlo real(8) sm ! begin loops over atoms and species call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is,nr,nri,iro) & !$OMP PRIVATE(l1,l2,l3,io,jo,sm) & !$OMP PRIVATE(lm2,i0,i1,ilo,jlo) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 !---------------------------! ! APW-APW integrals ! !---------------------------! do l1=0,lmaxapw do io=1,apword(l1,is) do l3=0,lmaxapw do jo=1,apword(l3,is) if (l1 == l3) then sm=sum((apwfr(1:nr,1,io,l1,ias)*apwfr(1:nr,2,jo,l1,ias) & +apwfr(1:nr,2,io,l1,ias)*apwfr(1:nr,1,jo,l1,ias)) & *wr2mt(1:nr,is)) ! add kinetic surface term sm=sm+apwfr(nr,1,io,l1,ias)*apwdfr(jo,l1,ias) & +apwdfr(io,l1,ias)*apwfr(nr,1,jo,l1,ias) haa(1,jo,l1,io,l1,ias)=sm*y00i/2.d0 else haa(1,jo,l3,io,l1,ias)=0.d0 end if if (l1 >= l3) then do l2=1,lmaxi do lm2=l2**2+1,(l2+1)**2 i1=lmmaxi*(nri-1)+lm2 sm=sum(apwfr(1:nri,1,io,l1,ias)*apwfr(1:nri,1,jo,l3,ias) & *wr2mt(1:nri,is)*vsmt(lm2:i1:lmmaxi,ias)) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 sm=sm+sum(apwfr(iro:nr,1,io,l1,ias)*apwfr(iro:nr,1,jo,l3,ias) & *wr2mt(iro:nr,is)*vsmt(i0:i1:lmmaxo,ias)) haa(lm2,jo,l3,io,l1,ias)=sm haa(lm2,io,l1,jo,l3,ias)=sm end do end do do l2=lmaxi+1,lmaxo do lm2=l2**2+1,(l2+1)**2 i0=lmmaxi*nri+lm2 i1=lmmaxo*(nr-iro)+i0 sm=sum(apwfr(iro:nr,1,io,l1,ias)*apwfr(iro:nr,1,jo,l3,ias) & *wr2mt(iro:nr,is)*vsmt(i0:i1:lmmaxo,ias)) haa(lm2,jo,l3,io,l1,ias)=sm haa(lm2,io,l1,jo,l3,ias)=sm end do end do end if end do end do end do end do !-------------------------------------! ! local-orbital-APW integrals ! !-------------------------------------! do ilo=1,nlorb(is) l1=lorbl(ilo,is) do l3=0,lmaxapw do jo=1,apword(l3,is) if (l1 == l3) then sm=sum(lofr(1:nr,1,ilo,ias)*apwfr(1:nr,2,jo,l1,ias)*wr2mt(1:nr,is)) hloa(1,jo,l1,ilo,ias)=sm*y00i else hloa(1,jo,l3,ilo,ias)=0.d0 end if do l2=1,lmaxi do lm2=l2**2+1,(l2+1)**2 i1=lmmaxi*(nri-1)+lm2 sm=sum(lofr(1:nri,1,ilo,ias)*apwfr(1:nri,1,jo,l3,ias) & *wr2mt(1:nri,is)*vsmt(lm2:i1:lmmaxi,ias)) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 sm=sm+sum(lofr(iro:nr,1,ilo,ias)*apwfr(iro:nr,1,jo,l3,ias) & *wr2mt(iro:nr,is)*vsmt(i0:i1:lmmaxo,ias)) hloa(lm2,jo,l3,ilo,ias)=sm end do end do do l2=lmaxi+1,lmaxo do lm2=l2**2+1,(l2+1)**2 i0=lmmaxi*nri+lm2 i1=lmmaxo*(nr-iro)+i0 sm=sum(lofr(iro:nr,1,ilo,ias)*apwfr(iro:nr,1,jo,l3,ias) & *wr2mt(iro:nr,is)*vsmt(i0:i1:lmmaxo,ias)) hloa(lm2,jo,l3,ilo,ias)=sm end do end do end do end do end do !-----------------------------------------------! ! local-orbital-local-orbital integrals ! !-----------------------------------------------! do ilo=1,nlorb(is) l1=lorbl(ilo,is) do jlo=1,nlorb(is) l3=lorbl(jlo,is) if (l1 == l3) then sm=sum(lofr(1:nr,1,ilo,ias)*lofr(1:nr,2,jlo,ias)*wr2mt(1:nr,is)) hlolo(1,jlo,ilo,ias)=sm*y00i else hlolo(1,jlo,ilo,ias)=0.d0 end if do l2=1,lmaxi do lm2=l2**2+1,(l2+1)**2 i1=lmmaxi*(nri-1)+lm2 sm=sum(lofr(1:nri,1,ilo,ias)*lofr(1:nri,1,jlo,ias)*wr2mt(1:nri,is) & *vsmt(lm2:i1:lmmaxi,ias)) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 sm=sm+sum(lofr(iro:nr,1,ilo,ias)*lofr(iro:nr,1,jlo,ias) & *wr2mt(iro:nr,is)*vsmt(i0:i1:lmmaxo,ias)) hlolo(lm2,jlo,ilo,ias)=sm end do end do do l2=lmaxi+1,lmaxo do lm2=l2**2+1,(l2+1)**2 i0=lmmaxi*nri+lm2 i1=lmmaxo*(nr-iro)+i0 sm=sum(lofr(iro:nr,1,ilo,ias)*lofr(iro:nr,1,jlo,ias) & *wr2mt(iro:nr,is)*vsmt(i0:i1:lmmaxo,ias)) hlolo(lm2,jlo,ilo,ias)=sm end do end do end do end do ! end loops over atoms and species end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/dos.f900000644000000000000000000000013214760372376013345 xustar0030 mtime=1740764414.865361994 30 atime=1740764413.674355811 30 ctime=1740764414.865361994 elk-10.4.5/src/dos.f900000644002504400250440000002600214760372376016067 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: dos ! !INTERFACE: subroutine dos(fext,tocc,occsvp) ! !USES: use modmain use modomp use modtest ! !INPUT/OUTPUT PARAMETERS: ! fext : filename extension (in,character(*)) ! tocc : .true. if just the occupied orbitals should contribute to the DOS ! (in,logical) ! occsvp : occupation numbers of second-variational orbitals ! (in,real(nstsv,nkpt)) ! !DESCRIPTION: ! Produces a total and partial density of states (DOS) for plotting. The total ! DOS is written to the file {\tt TDOS.OUT} while the partial DOS is written ! to the file {\tt PDOS\_Sss\_Aaaaa.OUT} for atom {\tt aaaa} of species ! {\tt ss}. In the case of the partial DOS, each symmetrised ! $(l,m)$-projection is written consecutively and separated by blank lines. ! If the global variable {\tt lmirep} is {\tt .true.}, then the density matrix ! from which the $(l,m)$-projections are obtained is first rotated into a ! irreducible representation basis, i.e. one that block diagonalises all the ! site symmetry matrices in the $Y_{lm}$ basis. Eigenvalues of a quasi-random ! matrix in the $Y_{lm}$ basis which has been symmetrised with the site ! symmetries are written to {\tt ELMIREP.OUT}. This allows for identification ! of the irreducible representations of the site symmetries, for example $e_g$ ! or $t_{2g}$, by the degeneracies of the eigenvalues. In the plot, spin-up is ! made positive and spin-down negative. See the routines {\tt gendmatk} and ! {\tt brzint}. ! ! !REVISION HISTORY: ! Created January 2004 (JKD) ! Parallelised and included sum over m, November 2009 (F. Cricchio) !EOP !BOC implicit none ! arguments character(*), intent(in) :: fext logical, intent(in) :: tocc real(8), intent(in) :: occsvp(nstsv,nkpt) ! local variables logical tsqaz integer nsk(3),ik,jk,ist,iw,ld integer nsd,ispn,jspn,is,ia,ias integer lmmax,l0,l1,l,m,lm,nthd real(8) dw,th,sps(2),vl(3),vc(3) real(8) v1(3),v2(3),v3(3),t1 complex(8) su2(2,2),b(2,2),c(2,2) character(256) fname ! allocatable arrays ! low precision for band/spin character array saves memory real(4), allocatable :: bc(:,:,:,:,:),sc(:,:,:) real(8), allocatable :: w(:),e(:,:,:),f(:,:),g(:) real(8), allocatable :: dt(:,:),dp(:,:,:),elm(:,:) complex(8), allocatable :: ulm(:,:,:),a(:,:) complex(8), allocatable :: dmat(:,:,:,:,:),sdmat(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) lmmax=(lmaxdos+1)**2 ld=lmmax*nspinor if (dosssum) then nsd=1 else nsd=nspinor end if if (dosmsum) then l0=0; l1=lmaxdos else l0=1; l1=lmmax end if allocate(bc(lmmax,nspinor,natmtot,nstsv,nkptnr)) allocate(sc(nspinor,nstsv,nkptnr)) ! generate unitary matrices which convert the Yₗₘ basis into the irreducible ! representation basis of the symmetry group at each atomic site if (lmirep) then allocate(elm(lmmax,natmtot)) allocate(ulm(lmmax,lmmax,natmtot)) call genlmirep(lmaxdos,lmmax,elm,ulm) end if ! compute the SU(2) operator used for rotating the density matrix to the ! desired spin-quantisation axis v1(:)=sqados(:) t1=sqrt(v1(1)**2+v1(2)**2+v1(3)**2) if (t1 <= epslat) then write(*,*) write(*,'("Error(dos): spin-quantisation axis (sqados) has zero length")') write(*,*) stop end if v1(:)=v1(:)/t1 if (v1(3) >= 1.d0-epslat) then tsqaz=.true. else tsqaz=.false. v2(1:2)=0.d0 v2(3)=1.d0 call r3cross(v1,v2,v3) ! note that the spin-quantisation axis is rotated, so the density matrix should ! be rotated in the opposite direction th=-acos(v1(3)) call axangsu2(v3,th,su2) end if ! begin parallel loop over k-points call holdthd(nkptnr,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(apwalm,evecfv,evecsv,dmat,sdmat,a) & !$OMP PRIVATE(jk,ispn,jspn,vl,vc) & !$OMP PRIVATE(is,ia,ias,ist,lm,b,c,t1) & !$OMP NUM_THREADS(nthd) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) allocate(dmat(lmmax,nspinor,lmmax,nspinor,nstsv)) allocate(sdmat(nspinor,nspinor,nstsv),a(lmmax,lmmax)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! loop over first-variational spins do ispn=1,nspnfv vl(:)=vkl(:,ik) vc(:)=vkc(:,ik) ! spin-spiral case if (spinsprl) then if (ispn == 1) then vl(:)=vl(:)+0.5d0*vqlss(:) vc(:)=vc(:)+0.5d0*vqcss(:) else vl(:)=vl(:)-0.5d0*vqlss(:) vc(:)=vc(:)-0.5d0*vqcss(:) end if end if ! find the matching coefficients call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! get the eigenvectors from file for non-reduced k-point call getevecfv('.OUT',0,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv('.OUT',0,vkl(:,ik),evecsv) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! generate the density matrix for all states call gendmatk(.false.,.false.,0,lmaxdos,ias,nstsv,[0],ngk(:,ik),apwalm, & evecfv,evecsv,lmmax,dmat) ! convert (l,m) part to an irreducible representation if required if (lmirep) then do ist=1,nstsv do ispn=1,nspinor do jspn=1,nspinor call zgemm('N','N',lmmax,lmmax,lmmax,zone,ulm(:,:,ias),lmmax, & dmat(:,ispn,1,jspn,ist),ld,zzero,a,lmmax) call zgemm('N','C',lmmax,lmmax,lmmax,zone,a,lmmax,ulm(:,:,ias), & lmmax,zzero,dmat(:,ispn,1,jspn,ist),ld) end do end do end do end if ! spin rotate the density matrices to desired spin-quantisation axis if (spinpol.and.(.not.tsqaz)) then do ist=1,nstsv do lm=1,lmmax b(:,:)=dmat(lm,:,lm,:,ist) call z2mm(su2,b,c) call z2mmct(c,su2,b) dmat(lm,:,lm,:,ist)=b(:,:) end do end do end if ! determine the band characters from the density matrix do ist=1,nstsv do ispn=1,nspinor do lm=1,lmmax t1=dble(dmat(lm,ispn,lm,ispn,ist)) bc(lm,ispn,ias,ist,ik)=real(t1) end do end do end do end do end do ! compute the spin density matrices of the second-variational states call gensdmat(evecsv,sdmat) ! spin rotate the density matrices to desired spin-quantisation axis if (spinpol.and.(.not.tsqaz)) then do ist=1,nstsv call z2mm(su2,sdmat(:,:,ist),b) call z2mmct(b,su2,sdmat(:,:,ist)) end do end if do ist=1,nstsv do ispn=1,nspinor t1=dble(sdmat(ispn,ispn,ist)) sc(ispn,ist,ik)=real(t1) end do end do end do !$OMP END DO deallocate(apwalm,evecfv,evecsv,dmat,sdmat,a) !$OMP END PARALLEL call freethd(nthd) allocate(w(nwplot),e(nstsv,nkptnr,nspinor)) allocate(dt(nwplot,nsd),dp(nwplot,l0:l1,nsd)) ! generate frequency grid dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot w(iw)=dw*dble(iw-1)+wplot(1) end do ! number of subdivisions used for interpolation in the Brillouin zone nsk(:)=max(ngrkf/ngridk(:),1) ! sign for spin in DOS sps(1)=1.d0 sps(2)=-1.d0 !-------------------! ! total DOS ! !-------------------! allocate(f(nstsv,nkptnr),g(nwplot)) dt(:,:)=0.d0 do ispn=1,nspinor do ik=1,nkptnr jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) do ist=1,nstsv ! subtract the Fermi energy e(ist,ik,ispn)=evalsv(ist,jk)-efermi ! use diagonal of spin density matrix for weight f(ist,ik)=sc(ispn,ist,ik) if (tocc) then f(ist,ik)=f(ist,ik)*occsvp(ist,jk) else f(ist,ik)=f(ist,ik)*occmax end if end do end do ! integrate over the Brillouin zone call brzint(nswplot,ngridk,nsk,ivkiknr,nwplot,wplot,nstsv,nstsv,e(:,:,ispn), & f,g) if (dosssum) then dt(:,1)=dt(:,1)+g(:) else dt(:,ispn)=g(:) end if end do deallocate(f,g) ! output to file open(50,file='TDOS'//trim(fext),form='FORMATTED',action='WRITE') do ispn=1,nsd do iw=1,nwplot write(50,'(2G18.10)') w(iw),dt(iw,ispn)*sps(ispn) end do write(50,*) end do close(50) ! skip the partial DOS if required if (.not.tpdos) goto 10 !---------------------! ! partial DOS ! !---------------------! do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) dp(:,:,:)=0.d0 do ispn=1,nspinor call holdthd(lmaxdos+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(f,g,lm,ik,jk,ist) & !$OMP NUM_THREADS(nthd) allocate(f(nstsv,nkptnr),g(nwplot)) !$OMP DO SCHEDULE(DYNAMIC) do l=0,lmaxdos do lm=l**2+1,(l+1)**2 do ik=1,nkptnr jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) do ist=1,nstsv f(ist,ik)=bc(lm,ispn,ias,ist,ik) if (tocc) then f(ist,ik)=f(ist,ik)*occsvp(ist,jk) else f(ist,ik)=f(ist,ik)*occmax end if end do end do call brzint(nswplot,ngridk,nsk,ivkiknr,nwplot,wplot,nstsv,nstsv, & e(:,:,ispn),f,g) if (dosmsum) then if (dosssum) then dp(:,l,1)=dp(:,l,1)+g(:) else dp(:,l,ispn)=dp(:,l,ispn)+g(:) end if else if (dosssum) then dp(:,lm,1)=dp(:,lm,1)+g(:) else dp(:,lm,ispn)=g(:) end if end if ! subtract from interstitial DOS !$OMP CRITICAL(dos_) if (dosssum) then dt(:,1)=dt(:,1)-g(:) else dt(:,ispn)=dt(:,ispn)-g(:) end if !$OMP END CRITICAL(dos_) end do end do !$OMP END DO deallocate(f,g) !$OMP END PARALLEL call freethd(nthd) end do ! output to file write(fname,'("PDOS_S",I2.2,"_A",I4.4)') is,ia open(50,file=trim(fname)//trim(fext),form='FORMATTED',action='WRITE') do ispn=1,nsd do l=l0,l1 do iw=1,nwplot write(50,'(2G18.10)') w(iw),dp(iw,l,ispn)*sps(ispn) end do write(50,*) end do end do close(50) end do end do !------------------------------------------! ! irreducible representations file ! !------------------------------------------! if (lmirep) then open(50,file='ELMIREP'//trim(fext),form='FORMATTED',action='WRITE') do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is, & trim(spsymb(is)),ia do l=0,lmaxdos do m=-l,l lm=l*(l+1)+m+1 write(50,'(" l = ",I2,", m = ",I2,", lm= ",I3," : ",G18.10)') l,m, & lm,elm(lm,ias) end do end do end do end do close(50) end if !--------------------------! ! interstitial DOS ! !--------------------------! open(50,file='IDOS'//trim(fext),form='FORMATTED',action='WRITE') do ispn=1,nsd do iw=1,nwplot write(50,'(2G18.10)') w(iw),dt(iw,ispn)*sps(ispn) end do write(50,*) end do close(50) 10 continue ! write the total DOS to test file call writetest(10,'total DOS',nv=nwplot*nsd,tol=2.d-2,rva=dt) deallocate(bc,sc,w,e,dt,dp) if (lmirep) deallocate(elm,ulm) end subroutine !EOC elk-10.4.5/src/PaxHeaders/findprimcell.f900000644000000000000000000000012414760372376015231 xustar0027 mtime=1740764414.866362 30 atime=1740764413.676355822 27 ctime=1740764414.866362 elk-10.4.5/src/findprimcell.f900000644002504400250440000000746614760372376017767 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: findprimcell ! !INTERFACE: subroutine findprimcell ! !USES: use modmain ! !DESCRIPTION: ! This routine finds the smallest primitive cell which produces the same ! crystal structure as the conventional cell. This is done by searching ! through all the vectors which connect atomic positions and finding those ! which leave the crystal structure invariant. Of these, the three shortest ! which produce a non-zero unit cell volume are chosen. ! ! !REVISION HISTORY: ! Created April 2007 (JKD) !EOP !BOC implicit none ! local variables integer is,js,ia,ja,ka,na integer i1,i2,i3,i,j,n real(8) v1(3),v2(3),v3(3) real(8) t1,t2 ! allocatable arrays real(8), allocatable :: dp(:),vp(:,:) do is=1,nspecies do ia=1,natoms(is) ! make sure all atomic coordinates are in [0,1) call r3frac(epslat,atposl(:,ia,is)) ! determine atomic Cartesian coordinates call r3mv(avec,atposl(:,ia,is),atposc(:,ia,is)) end do end do ! find the smallest set of atoms is=1 do js=1,nspecies ! if a species has only one atom the cell must be primitive if (natoms(js) == 1) return if (natoms(js) < natoms(is)) is=js end do n=27*natoms(is) allocate(dp(n),vp(3,n)) ! generate set of possible lattice vectors n=0 do ia=1,natoms(is) v1(:)=atposl(:,ia,is)-atposl(:,1,is) do i1=-1,1 v2(1)=v1(1)+dble(i1) do i2=-1,1 v2(2)=v1(2)+dble(i2) do i3=-1,1 v2(3)=v1(3)+dble(i3) t1=abs(v2(1))+abs(v2(2))+abs(v2(3)) if (t1 < epslat) goto 20 ! check if vector v2 leaves conventional cell invariant do js=1,nspecies do ja=1,natoms(js) v3(:)=atposl(:,ja,js)+v2(:) call r3frac(epslat,v3) do ka=1,natoms(js) ! check both positions and magnetic fields are the same t1=sum(abs(atposl(:,ka,js)-v3(:))) t2=sum(abs(bfcmt0(:,ja,js)-bfcmt0(:,ka,js))) if ((t1 < epslat).and.(t2 < epslat)) goto 10 end do ! atom ja has no equivalent under translation by v2 goto 20 10 continue end do end do ! cell invariant under translation by v2, so add to list n=n+1 call r3mv(avec,v2,vp(:,n)) dp(n)=sqrt(vp(1,n)**2+vp(2,n)**2+vp(3,n)**2) 20 continue end do end do end do end do if (n == 0) then write(*,*) write(*,'("Error(findprimcell): cannot find any lattice vectors")') write(*,*) stop end if ! find the shortest lattice vector j=1 t1=1.d8 do i=1,n if (dp(i) < t1+epslat) then j=i t1=dp(i) end if end do avec(:,1)=vp(:,j) ! find the next shortest lattice vector not parallel to the first j=1 t1=1.d8 do i=1,n call r3cross(avec(:,1),vp(:,i),v1) t2=sqrt(v1(1)**2+v1(2)**2+v1(3)**2) if (t2 > epslat) then if (dp(i) < t1+epslat) then j=i t1=dp(i) end if end if end do avec(:,2)=vp(:,j) ! find the next shortest lattice vector which gives non-zero unit cell volume call r3cross(avec(:,1),avec(:,2),v1) j=1 t1=1.d8 do i=1,n t2=dot_product(vp(:,i),v1(:)) if (abs(t2) > epslat) then if (dp(i) < t1+epslat) then j=i t1=dp(i) end if end if end do avec(:,3)=vp(:,j) call r3minv(avec,ainv) ! remove redundant atoms do is=1,nspecies na=0 do ia=1,natoms(is) call r3mv(ainv,atposc(:,ia,is),v1) call r3frac(epslat,v1) do ja=1,na t1=sum(abs(atposl(:,ja,is)-v1(:))) if (t1 < epslat) goto 30 end do na=na+1 atposl(:,na,is)=v1(:) call r3mv(avec,atposl(:,na,is),atposc(:,na,is)) ! re-index external magnetic fields bfcmt0(:,na,is)=bfcmt0(:,ia,is) ! re-index fixed spin moment vectors mommtfix(:,na,is)=mommtfix(:,ia,is) 30 continue end do natoms(is)=na end do deallocate(dp,vp) end subroutine !EOC elk-10.4.5/src/PaxHeaders/plotpt2d.f900000644000000000000000000000013014760372376014326 xustar0029 mtime=1740764414.86836201 30 atime=1740764413.678355832 29 ctime=1740764414.86836201 elk-10.4.5/src/plotpt2d.f900000644002504400250440000000277314760372376017063 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine plotpt2d(cvec,cinv,vpnl,vpl,vppc) use modmain implicit none ! arguments real(8), intent(in) :: cvec(3,3),cinv(3,3) real(8), intent(out) :: vpnl(3) real(8), intent(out) :: vpl(3,np2d(1)*np2d(2)) real(8), intent(out) :: vppc(2,np2d(1)*np2d(2)) ! local variables integer ip,i1,i2 real(8) vl1(3),vl2(3) real(8) vc1(3),vc2(3),vc3(3) real(8) d1,d2,d12,t1,t2 vl1(:)=vclp2d(:,1)-vclp2d(:,0) vl2(:)=vclp2d(:,2)-vclp2d(:,0) call r3mv(cvec,vl1,vc1) call r3mv(cvec,vl2,vc2) d1=sqrt(vc1(1)**2+vc1(2)**2+vc1(3)**2) d2=sqrt(vc2(1)**2+vc2(2)**2+vc2(3)**2) if ((d1 < epslat).or.(d2 < epslat)) then write(*,*) write(*,'("Error(plotpt2d): zero length plotting vectors")') write(*,*) stop end if d12=(vc1(1)*vc2(1)+vc1(2)*vc2(2)+vc1(3)*vc2(3))/(d1*d2) ! vector normal to plane call r3cross(vc1,vc2,vc3) t1=sqrt(vc3(1)**2+vc3(2)**2+vc3(3)**2) if (t1 < epslat) then write(*,*) write(*,'("Error(plotpt2d): 2D plotting plane vectors are collinear")') write(*,*) stop end if vc3(:)=vc3(:)/t1 call r3mv(cinv,vc3,vpnl) ip=0 do i2=0,np2d(2)-1 do i1=0,np2d(1)-1 ip=ip+1 t1=dble(i1)/dble(np2d(1)) t2=dble(i2)/dble(np2d(2)) ! plot points in 3D space vpl(:,ip)=t1*vl1(:)+t2*vl2(:)+vclp2d(:,0) ! plot points on the plane vppc(1,ip)=t1*d1+t2*d2*d12 vppc(2,ip)=t2*d2*sqrt(abs(1.d0-d12**2)) end do end do end subroutine elk-10.4.5/src/PaxHeaders/sfacrho.f900000644000000000000000000000013214760372376014205 xustar0030 mtime=1740764414.869362015 30 atime=1740764413.679355837 30 ctime=1740764414.869362015 elk-10.4.5/src/sfacrho.f900000644002504400250440000000510314760372376016726 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 A. I. Baranov and F. Wagner. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: sfacrho ! !INTERFACE: subroutine sfacrho ! !USES: use modmain use modpw use modtest ! !DESCRIPTION: ! Outputs X-ray structure factors, i.e. the Fourier transform coefficients of ! the total electron density ! $$ F({\bf H})=\int_{\Omega}d^3r\,\rho({\bf r})e^{i{\bf H}\cdot{\bf r}}, $$ ! to the file {\tt SFACRHO.OUT}. The lattice coordinates $(h,k,l)$ of the ! $\bf H$-vectors in this file are transformed by the matrix {\tt vhmat}. If ! and energy window is set using the variable {\tt wsfac}, then only those ! states within the window are used to compute the density. See also routines ! {\tt zftrf} and {\tt genhvec}. ! ! !REVISION HISTORY: ! Created July 2010 (Alexey I. Baranov) ! Added multiplicity of the H-vectors, Oct. 2010 (Alexey I. Baranov) !EOP !BOC implicit none ! local variables integer ih,iv(3) real(8) v(3),a,b,r ! allocatable arrays complex(8), allocatable :: zrhoh(:) ! initialise the structure factor specific variables call sfacinit ! calculate the density structure factors allocate(zrhoh(nhvec)) call zftrf(nhvec,ivh,vhc,rhomt,rhoir,zrhoh) open(50,file='SFACRHO.OUT',form='FORMATTED') write(50,*) write(50,'("h k l indices transformed by vhmat matrix:")') write(50,'(3G18.10)') vhmat(:,1) write(50,'(3G18.10)') vhmat(:,2) write(50,'(3G18.10)') vhmat(:,3) write(50,*) write(50,'(" h k l multipl. |H| Re(F)& & Im(F) |F|")') write(50,*) do ih=1,nhvec ! apply transformation matrix v(:)=vhmat(:,1)*dble(ivh(1,ih)) & +vhmat(:,2)*dble(ivh(2,ih)) & +vhmat(:,3)*dble(ivh(3,ih)) ! in crystallography the forward Fourier transform of real-space density is ! usually done with positive phase and without 1/omega prefactor a=dble(zrhoh(ih))*omega b=-aimag(zrhoh(ih))*omega r=abs(zrhoh(ih))*omega iv(:)=nint(v(:)) if ((abs(v(1)-iv(1)) <= epslat).and. & (abs(v(2)-iv(2)) <= epslat).and. & (abs(v(3)-iv(3)) <= epslat)) then ! integer hkl write(50,'(4I7,4G16.8)') iv(:),mulh(ih),hc(ih),a,b,r else ! non-integer hkl write(50,'(3F7.2,I7,4G16.8)') v(:),mulh(ih),hc(ih),a,b,r end if end do close(50) write(*,*) write(*,'("Info(sfacrho): density structure factors written to SFACRHO.OUT")') write(*,*) write(*,'(" Energy window : ",2G18.10)') wsfac(:) ! write the structure factors to test file call writetest(195,'density structure factors',nv=nhvec,tol=1.d-5,zva=zrhoh(:)) deallocate(zrhoh) end subroutine !EOC elk-10.4.5/src/PaxHeaders/bdipole.f900000644000000000000000000000013014760372376014174 xustar0029 mtime=1740764414.87036202 30 atime=1740764413.681355848 29 ctime=1740764414.87036202 elk-10.4.5/src/bdipole.f900000644002504400250440000000713514760372376016726 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: bdipole ! !INTERFACE: subroutine bdipole ! !USES: use modmain ! !DESCRIPTION: ! Calculates the magnetic dipole field arising from the spin and orbital ! current. The total current density is ! $$ {\bf j}({\bf r}) = {\rm Im}\sum_{i{\bf k}}^{\rm occ} ! \varphi_{i{\bf k}}^{\dag}({\bf r})\nabla\varphi_{i{\bf k}}({\bf r}) ! -\frac{1}{c}{\bf A}\,\rho({\bf r}) ! +\frac{g_s}{4}\nabla\times{\bf m}({\bf r}), $$ ! where $g_s$ is the electron spin $g$-factor. The vector potential arising ! from ${\bf j}({\bf r})$ is calculated by ! $$ {\bf A}({\bf r})=\frac{1}{c}\int d^3r'\,\frac{{\bf j}({\bf r}')} ! {|{\bf r}-{\bf r}'|}, $$ ! using the Poisson equation solver {\tt zpotcoul}. Finally, the magnetic ! field is determined from ${\bf B}({\bf r})=\nabla\times{\bf A}({\bf r})$. ! This field is included as a Zeeman term in the second-variational ! Hamiltonian: ! $$ \hat{H}\rightarrow\hat{H}+\frac{g_s}{4c}{\bf B}\cdot\boldsymbol\sigma. $$ ! ! !REVISION HISTORY: ! Created April 2018 (Mueller) !EOP !BOC implicit none ! local variables integer idm,is,ias integer nrc,nrci,npc real(8) cb,t1 ! automatic arrays real(8) rfmt(npcmtmax) ! allocatable arrays real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) complex(8), allocatable :: zrhomt(:,:),zrhoir(:) complex(8), allocatable :: zvclmt(:,:),zvclir(:) ! prefactor for the spin dipole magnetic field cb=gfacte/(4.d0*solsc) ! compute the gauge invariant current density if required if (tjr) call genjr ! allocate local arrays allocate(rvfmt(npmtmax,natmtot,3),rvfir(ngtot,3)) allocate(zrhomt(npmtmax,natmtot),zrhoir(ngtot)) allocate(zvclmt(npmtmax,natmtot),zvclir(ngtot)) ! compute the curl of the magnetisation density, i.e. the magnetisation current call curlrvf(magmt,magir,rvfmt,rvfir) ! multiply by prefactor rvfmt(:,:,:)=cb*rvfmt(:,:,:) rvfir(:,:)=cb*rvfir(:,:) ! add the current density if required if (tjr) then t1=1.d0/solsc rvfmt(:,:,:)=rvfmt(:,:,:)+t1*jrmt(:,:,:) rvfir(:,:)=rvfir(:,:)+t1*jrir(:,:) end if do idm=1,3 ! transform to complex spherical harmonics do ias=1,natmtot is=idxis(ias) call rtozfmt(nrmt(is),nrmti(is),rvfmt(:,ias,idm),zrhomt(:,ias)) end do ! solve Poisson's equation in the muffin-tin to find the A-field call genzvclmt(nrmt,nrmti,nrmtmax,rlmt,wprmt,npmtmax,zrhomt,zvclmt) zrhoir(1:ngtot)=rvfir(1:ngtot,idm) ! solve in the entire unit cell call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gc,gclg, & ngvec,jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir) ! convert muffin-tin A-field to real spherical harmonics do ias=1,natmtot is=idxis(ias) call ztorfmt(nrmt(is),nrmti(is),zvclmt(:,ias),rvfmt(:,ias,idm)) end do ! store the real part of the interstitial A-field rvfir(1:ngtot,idm)=dble(zvclir(1:ngtot)) end do ! compute the curl of A to obtain the dipole B-field call curlrvf(rvfmt,rvfir,bdmt,bdir) ! scale dipole B-field if required (by scaling the prefactor) cb=cb*bdipscf ! add to the Kohn-Sham field do idm=1,3 do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! convert to coarse radial mesh call rfmtftoc(nrc,nrci,bdmt(:,ias,idm),rfmt) ! convert to spherical coordinates call rbshtip(nrc,nrci,rfmt) bsmt(1:npc,ias,idm)=bsmt(1:npc,ias,idm)+cb*rfmt(1:npc) end do end do do idm=1,3 bsir(1:ngtot,idm)=bsir(1:ngtot,idm)+cb*bdir(1:ngtot,idm) end do deallocate(rvfmt,rvfir) deallocate(zrhomt,zrhoir,zvclmt,zvclir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/dielectric.f900000644000000000000000000000013214760372376014667 xustar0030 mtime=1740764414.872362031 30 atime=1740764413.682355853 30 ctime=1740764414.872362031 elk-10.4.5/src/dielectric.f900000644002504400250440000001225714760372376017420 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2009 S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: dielectric ! !INTERFACE: subroutine dielectric ! !USES: use modmain use modmpi use modomp use modtest ! !DESCRIPTION: ! Computes the dielectric tensor, optical conductivity and plasma frequency. ! The formulae are taken from {\it Physica Scripta} {\bf T109}, 170 (2004). ! ! !REVISION HISTORY: ! Created November 2005 (SS and JKD) ! Added plasma frequency and intraband contribution (S. Lebegue) ! Complete rewrite, 2008 (JKD) ! Fixed problem with plasma frequency, 2009 (Marty Blaber and JKD) ! Parallelised, 2009 (M. Blaber) !EOP !BOC implicit none ! local variables integer ik,jk,ist,jst integer iw,ioc,i,j,nthd real(8) w1,w2,wplas,x real(8) ei,ej,eji,t1,t2 complex(8) eta,z1 character(256) fname ! allocatable arrays real(8), allocatable :: w(:) complex(8), allocatable :: pmat(:,:,:),sigma(:) ! external functions real(8), external :: sdelta ! initialise universal variables call init0 call init1 ! read Fermi energy from file call readfermi ! get the eigenvalues and occupation numbers from file call readevalsv call readoccsv ! allocate local arrays allocate(w(nwplot),sigma(nwplot)) ! generate energy grid (always non-negative) w1=max(wplot(1),0.d0) w2=max(wplot(2),w1) t1=(w2-w1)/dble(nwplot) do iw=1,nwplot w(iw)=w1+t1*dble(iw-1) end do ! i divided by the complex relaxation time eta=cmplx(0.d0,swidth,8) ! loop over dielectric tensor components do ioc=1,noptcomp i=optcomp(1,ioc) j=optcomp(2,ioc) wplas=0.d0 sigma(:)=0.d0 ! parallel loop over non-reduced k-points call holdthd(nkptnr,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(pmat,jk,ist,jst) & !$OMP PRIVATE(ei,ej,eji,z1,t1,x) & !$OMP REDUCTION(+:wplas,sigma) & !$OMP NUM_THREADS(nthd) allocate(pmat(nstsv,nstsv,3)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(dielectric_) write(*,'("Info(dielectric): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(dielectric_) ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! read in the momentum matrix elements call getpmat(vkl(:,ik),pmat) ! valance states do ist=1,nstsv ei=evalsv(ist,jk) ! conduction states do jst=1,nstsv ej=evalsv(jst,jk) eji=ej-ei z1=pmat(ist,jst,i)*conjg(pmat(ist,jst,j)) if (abs(eji) > 1.d-8) then t1=occsv(ist,jk)*(1.d0-occsv(jst,jk)/occmax)/eji sigma(:)=sigma(:)+t1*(z1/(w(:)-eji+eta)+conjg(z1)/(w(:)+eji+eta)) end if ! add to the plasma frequency if (intraband) then if (i == j) then if (ist == jst) then x=(ei-efermi)/swidth t1=wkptnr*dble(z1)*sdelta(stype,x)/swidth wplas=wplas+t1 end if end if end if end do end do end do !$OMP END DO deallocate(pmat) !$OMP END PARALLEL call freethd(nthd) ! multiply response function by prefactor z1=zi*wkptnr/omega sigma(:)=z1*sigma(:) ! add response function and plasma frequency from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,sigma,nwplot,mpi_double_complex,mpi_sum, & mpicom,ierror) call mpi_allreduce(mpi_in_place,wplas,1,mpi_double_precision,mpi_sum, & mpicom,ierror) end if ! intraband contribution if (intraband) then if (i == j) then wplas=sqrt(occmax*abs(wplas)*fourpi/omega) ! write the plasma frequency to file write(fname,'("PLASMA_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') write(50,'(G18.10," : plasma frequency")') wplas close(50) ! add the intraband contribution to sigma t1=wplas**2/fourpi do iw=1,nwplot sigma(iw)=sigma(iw)+t1/(swidth-zi*w(iw)) end do end if end if ! write the optical conductivity to file write(fname,'("SIGMA_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') do iw=1,nwplot write(50,'(2G18.10)') w(iw),dble(sigma(iw)) end do write(50,*) do iw=1,nwplot write(50,'(2G18.10)') w(iw),aimag(sigma(iw)) end do close(50) ! write the dielectric function to file write(fname,'("EPSILON_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') t1=0.d0 if (i == j) t1=1.d0 do iw=1,nwplot t2=t1-fourpi*aimag(sigma(iw)/(w(iw)+eta)) write(50,'(2G18.10)') w(iw),t2 end do write(50,*) do iw=1,nwplot t2=fourpi*dble(sigma(iw)/(w(iw)+eta)) write(50,'(2G18.10)') w(iw),t2 end do close(50) ! end loop over tensor components end do if (mp_mpi) then write(*,*) write(*,'("Info(dielectric):")') write(*,'(" dielectric tensor written to EPSILON_ij.OUT")') write(*,'(" optical conductivity written to SIGMA_ij.OUT")') if (intraband) then write(*,'(" plasma frequency written to PLASMA_ij.OUT")') end if write(*,'(" for components")') do ioc=1,noptcomp write(*,'(" i = ",I1,", j = ",I1)') optcomp(1:2,ioc) end do end if ! write sigma to test file if required call writetest(121,'optical conductivity',nv=nwplot,tol=1.d-2,zva=sigma) deallocate(w,sigma) end subroutine !EOC elk-10.4.5/src/PaxHeaders/elfplot.f900000644000000000000000000000013214760372376014225 xustar0030 mtime=1740764414.873362036 30 atime=1740764413.684355863 30 ctime=1740764414.873362036 elk-10.4.5/src/elfplot.f900000644002504400250440000001276614760372376016763 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: elfplot ! !INTERFACE: subroutine elfplot ! !USES: use modmain ! !DESCRIPTION: ! Outputs the electron localisation function (ELF) for 1D, 2D or 3D plotting. ! The spin-averaged ELF is given by ! $$ f_{\rm ELF}({\bf r})=\frac{1}{1+[D({\bf r})/D^0({\bf r})]^2}, $$ ! where ! $$ D({\bf r})=\frac{1}{2}\left(\tau({\bf r})-\frac{1}{4} ! \frac{[\nabla n({\bf r})]^2}{n({\bf r})}\right) $$ ! and ! $$ \tau({\bf r})=\sum_{i=1}^N \left|\nabla\Psi_i({\bf r}) ! \right|^2 $$ ! is the spin-averaged kinetic energy density from the spinor wavefunctions. ! The function $D^0$ is the kinetic energy density for the homogeneous ! electron gas evaluated for $n({\bf r})$: ! $$ D^0({\bf r})=\frac{3}{5}(6\pi^2)^{2/3}\left(\frac{n({\bf r})}{2} ! \right)^{5/3}. $$ ! The ELF is useful for the topological classification of bonding. See for ! example T. Burnus, M. A. L. Marques and E. K. U. Gross [Phys. Rev. A 71, ! 10501 (2005)]. ! ! !REVISION HISTORY: ! Created September 2003 (JKD) ! Fixed bug found by F. Wagner (JKD) !EOP !BOC implicit none ! local variables integer ik,is,ias integer nr,nri,ir integer ig,ifg,i real(8) r,t1,t2 ! allocatable arrays real(8), allocatable :: gwf2mt(:,:),gwf2ir(:) real(8), allocatable :: rfmt(:),grfmt(:,:) real(8), allocatable :: rfir(:),grfir(:) real(8), allocatable :: elfmt(:,:),elfir(:) complex(8), allocatable :: zfft1(:),zfft2(:) ! initialise universal variables call init0 call init1 ! allocate local arrays allocate(gwf2mt(npmtmax,natmtot),gwf2ir(ngtot)) allocate(rfmt(npmtmax),grfmt(npmtmax,3)) allocate(rfir(ngtot),grfir(ngtot)) allocate(elfmt(npmtmax,natmtot),elfir(ngtot)) allocate(zfft1(nfgrz),zfft2(nfgrz)) ! read density and potentials from file call readstate ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the occupation numbers from file call readoccsv ! set the wavefunction gradient squared to zero gwf2mt(:,:)=0.d0 gwf2ir(:)=0.d0 do ik=1,nkpt ! add to the valence wavefunction gradient squared call gradwf2(ik,gwf2mt,gwf2ir) end do ! convert muffin-tin gradient squared to spherical harmonics do ias=1,natmtot is=idxis(ias) call rfshtip(nrcmt(is),nrcmti(is),gwf2mt(:,ias)) end do ! symmetrise the wavefunction gradient squared call symrf(nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc,igrzfc,npmtmax, & gwf2mt,gwf2ir) ! convert back to spherical coordinates do ias=1,natmtot is=idxis(ias) call rbshtip(nrcmt(is),nrcmti(is),gwf2mt(:,ias)) end do ! convert from coarse to fine muffin-tin radial mesh call rfmtctof(gwf2mt) ! convert from coarse to fine interstitial grid call rfirctof(gwf2ir,gwf2ir) ! add core wavefunction gradient squared call gradwfcr2(gwf2mt) !------------------------! ! muffin-tin ELF ! !------------------------! do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) ! convert rho from spherical harmonics to spherical coordinates call rbsht(nr,nri,rhomt(:,ias),rfmt) ! compute the gradient of the density call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rhomt(:,ias),npmtmax,grfmt) ! convert gradient to spherical coordinates do i=1,3 call rbshtip(nr,nri,grfmt(:,i)) end do do i=1,npmt(is) r=abs(rfmt(i)) ! square of gradient of rho t1=grfmt(i,1)**2+grfmt(i,2)**2+grfmt(i,3)**2 ! D for inhomogeneous density t1=(1.d0/2.d0)*(gwf2mt(i,ias)-(1.d0/4.d0)*t1/r) ! D0 for uniform electron gas t2=(3.d0/5.d0)*((6.d0*pi**2)**(2.d0/3.d0))*(r/2.d0)**(5.d0/3.d0) ! ELF function elfmt(i,ias)=1.d0/(1.d0+(t1/t2)**2) end do ! convert ELF from spherical coordinates to spherical harmonics call rfshtip(nr,nri,elfmt(:,ias)) end do !--------------------------! ! interstitial ELF ! !--------------------------! ! Fourier transform density to G-space call rzfftifc(3,ngridg,-1,rhoir,zfft1) ! calculate the square of gradient of rho grfir(:)=0.d0 do i=1,3 do ifg=1,nfgrz ig=igrzf(ifg) if (ig <= ngvc) then zfft2(ifg)=vgc(i,ig)*zi*zfft1(ifg) else zfft2(ifg)=0.d0 end if end do ! Fourier transform gradient to real-space call rzfftifc(3,ngridg,1,rfir,zfft2) do ir=1,ngtot grfir(ir)=grfir(ir)+rfir(ir)**2 end do end do do ir=1,ngtot r=abs(rhoir(ir)) ! D for inhomogeneous density t1=(1.d0/2.d0)*(gwf2ir(ir)-(1.d0/4.d0)*grfir(ir)/r) ! D0 for homogeneous electron gas t2=(3.d0/5.d0)*((6.d0*pi**2)**(2.d0/3.d0))*(r/2.d0)**(5.d0/3.d0) ! ELF function elfir(ir)=1.d0/(1.d0+(t1/t2)**2) end do ! plot the ELF to file select case(task) case(51) open(50,file='ELF1D.OUT',form='FORMATTED') open(51,file='ELFLINES.OUT',form='FORMATTED') call plot1d(50,51,1,elfmt,elfir) close(50) close(51) write(*,*) write(*,'("Info(elfplot):")') write(*,'(" 1D ELF plot written to ELF1D.OUT")') write(*,'(" vertex location lines written to ELFLINES.OUT")') case(52) open(50,file='ELF2D.OUT',form='FORMATTED') call plot2d(.false.,50,1,elfmt,elfir) close(50) write(*,*) write(*,'("Info(elfplot): 2D ELF plot written to ELF2D.OUT")') case(53) open(50,file='ELF3D.OUT',form='FORMATTED') call plot3d(50,1,elfmt,elfir) close(50) write(*,*) write(*,'("Info(elfplot): 3D ELF plot written to ELF3D.OUT")') end select deallocate(gwf2mt,gwf2ir,rfmt,grfmt,rfir,grfir) deallocate(elfmt,elfir,zfft1,zfft2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/vclcore.f900000644000000000000000000000013214760372376014215 xustar0030 mtime=1740764414.874362041 30 atime=1740764413.685355868 30 ctime=1740764414.874362041 elk-10.4.5/src/vclcore.f900000644002504400250440000000612114760372376016737 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vclcore(wfmt,vmat) use modmain use modomp implicit none ! arguments complex(4), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nstsv) complex(8), intent(inout) :: vmat(nstsv,nstsv) ! local variables integer ist1,ist2,ist3 integer is,ia,ias,m,nthd integer nrc,nrci,npc ! automatic arrays complex(4) wfcr(npcmtmax,2),cfmt(npcmtmax) complex(8) v(nstsv,nstsv) ! allocatable arrays complex(4), allocatable :: crhomt(:,:) ! external functions complex(8), external :: zcfmtinp allocate(crhomt(npcmtmax,nstsv)) ! zero the upper triangular matrix elements do ist2=1,nstsv v(1:ist2,ist2)=0.d0 end do call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(cfmt,is,ia,ias) & !$OMP PRIVATE(nrc,nrci,npc) & !$OMP PRIVATE(ist1,ist2,ist3,m) & !$OMP NUM_THREADS(nthd) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do ist3=1,nstsp(is) if (spcore(ist3,is)) then do m=-ksp(ist3,is),ksp(ist3,is)-1 ! generate the core wavefunction in spherical coordinates (pass in m-1/2) !$OMP SINGLE call wavefcr(.false.,lradstp,is,ia,ist3,m,npcmtmax,wfcr) !$OMP END SINGLE !$OMP DO SCHEDULE(DYNAMIC) do ist1=1,nstsv ! calculate the complex overlap density in spherical harmonics if (spinpol) then call crho2(npc,wfcr,wfcr(:,2),wfmt(:,ias,1,ist1), & wfmt(:,ias,2,ist1),cfmt) else call crho1(npc,wfcr,wfmt(:,ias,1,ist1),cfmt) end if call cfsht(nrc,nrci,cfmt,crhomt(:,ist1)) end do !$OMP END DO !$OMP DO SCHEDULE(DYNAMIC) do ist2=1,nstsv call cpotclmt(nrc,nrci,nrcmtmax,rlcmt(:,:,is),wprcmt(:,:,is), & crhomt(:,ist2),cfmt) do ist1=1,ist2 v(ist1,ist2)=v(ist1,ist2)-zcfmtinp(nrc,nrci,wr2cmt(:,is), & crhomt(:,ist1),cfmt) end do end do !$OMP END DO end do end if end do end do end do !$OMP END PARALLEL call freethd(nthd) do ist1=1,nstsv ! set the lower triangular part of the matrix do ist2=1,ist1-1 v(ist1,ist2)=conjg(v(ist2,ist1)) end do ! make the diagonal elements real v(ist1,ist1)=dble(v(ist1,ist1)) end do ! scale the Coulomb matrix elements in the case of a hybrid functional if (hybrid) v(1:nstsv,1:nstsv)=hybridc*v(1:nstsv,1:nstsv) ! add to input matrix vmat(1:nstsv,1:nstsv)=vmat(1:nstsv,1:nstsv)+v(1:nstsv,1:nstsv) deallocate(crhomt) return contains pure subroutine crho1(n,wf1,wf2,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf1(n),wf2(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf1(1:n))*wf2(1:n) end subroutine pure subroutine crho2(n,wf11,wf12,wf21,wf22,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf11(n),wf12(n),wf21(n),wf22(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf11(1:n))*wf21(1:n)+conjg(wf12(1:n))*wf22(1:n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/zfmtwr.f900000644000000000000000000000013214760372376014111 xustar0030 mtime=1740764414.875362046 30 atime=1740764413.687355879 30 ctime=1740764414.875362046 elk-10.4.5/src/zfmtwr.f900000644002504400250440000000123414760372376016633 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine zfmtwr(nr,nri,wr,zfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(8), intent(inout) :: zfmt(*) ! local variables integer n,ir,i i=1 if (lmaxi == 1) then do ir=1,nri zfmt(i:i+3)=wr(ir)*zfmt(i:i+3) i=i+4 end do else n=lmmaxi-1 do ir=1,nri zfmt(i:i+n)=wr(ir)*zfmt(i:i+n) i=i+lmmaxi end do end if n=lmmaxo-1 do ir=nri+1,nr zfmt(i:i+n)=wr(ir)*zfmt(i:i+n) i=i+lmmaxo end do end subroutine elk-10.4.5/src/PaxHeaders/zvcldisp.f900000644000000000000000000000013214760372376014416 xustar0030 mtime=1740764414.876362052 30 atime=1740764413.689355889 30 ctime=1740764414.876362052 elk-10.4.5/src/zvcldisp.f900000644002504400250440000000122014760372376017133 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zvcldisp(zvclmt) use modmain use modtddft implicit none ! arguments complex(8), intent(inout) :: zvclmt(npmtmax,natmtot) ! local variables integer is,ia,ias,np,i real(8) t1 do is=1,nspecies np=npmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do i=1,3 t1=-atdvc(i,0,ia,is) ! add the gradient of the Coulomb potential of the nucleus plus static density zvclmt(1:np,ias)=zvclmt(1:np,ias)+t1*gvnsmt(1:np,i,ias) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/vecfbz.f900000644000000000000000000000013214760372376014037 xustar0030 mtime=1740764414.877362057 30 atime=1740764413.690355894 30 ctime=1740764414.877362057 elk-10.4.5/src/vecfbz.f900000644002504400250440000000274014760372376016564 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: vecfbz ! !INTERFACE: subroutine vecfbz(eps,bvec,vpl) ! !INPUT/OUTPUT PARAMETERS: ! eps : zero component tolerance (in,real) ! bvec : reciprocal lattice vectors (in,real(3,3)) ! vpl : input vector in lattice coordinates (inout,real(3)) ! !DESCRIPTION: ! Maps a vector in lattice coordinates to the first Brillouin zone. This is ! done by first removing its integer components and then adding primitive ! reciprocal lattice vectors until the shortest vector is found. ! ! !REVISION HISTORY: ! Created September 2008 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: eps,bvec(3,3) real(8), intent(inout) :: vpl(3) ! local variables integer i1,i2,i3,j1,j2,j3 real(8) v0(3),v1(3),v2(3),v3(3),t1,t2 ! map vector to [0,1) interval call r3frac(eps,vpl) v0(1:3)=bvec(1:3,1)*vpl(1)+bvec(1:3,2)*vpl(2)+bvec(1:3,3)*vpl(3) t1=v0(1)**2+v0(2)**2+v0(3)**2 j1=0; j2=0; j3=0 do i1=-1,0 v1(1:3)=v0(1:3)+dble(i1)*bvec(1:3,1) do i2=-1,0 v2(1:3)=v1(1:3)+dble(i2)*bvec(1:3,2) do i3=-1,0 v3(1:3)=v2(1:3)+dble(i3)*bvec(1:3,3) t2=v3(1)**2+v3(2)**2+v3(3)**2 if (t2 < t1+eps) then j1=i1; j2=i2; j3=i3 t1=t2 end if end do end do end do vpl(1)=vpl(1)+dble(j1) vpl(2)=vpl(2)+dble(j2) vpl(3)=vpl(3)+dble(j3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/lopzflmn.f900000644000000000000000000000013214760372376014421 xustar0030 mtime=1740764414.879362067 30 atime=1740764413.692355905 30 ctime=1740764414.879362067 elk-10.4.5/src/lopzflmn.f900000644002504400250440000000222714760372376017146 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine lopzflmn(lmax,n,ld,zflm,zlflm1,zlflm2,zlflm3) implicit none ! arguments integer, intent(in) :: lmax,n,ld complex(8), intent(in) :: zflm(ld,n) complex(8), intent(out) :: zlflm1(ld,n),zlflm2(ld,n),zlflm3(ld,n) ! local variables integer l,m,lm,i real(8) t1 complex(8), parameter :: zi=(0.d0,1.d0),zmi=(0.d0,-1.d0) complex(8) z1 lm=0 do l=0,lmax do m=-l,l lm=lm+1 if (m == -l) then zlflm1(lm,1:n)=0.d0 zlflm2(lm,1:n)=0.d0 end if if (m < l) then t1=0.5d0*sqrt(dble((l-m)*(l+m+1))) do i=1,n z1=t1*zflm(lm,i) zlflm1(lm+1,i)=z1 zlflm2(lm+1,i)=zmi*z1 end do end if if (m > -l) then t1=0.5d0*sqrt(dble((l+m)*(l-m+1))) do i=1,n z1=t1*zflm(lm,i) zlflm1(lm-1,i)=zlflm1(lm-1,i)+z1 zlflm2(lm-1,i)=zlflm2(lm-1,i)+zi*z1 end do end if if (m /= 0) then zlflm3(lm,1:n)=dble(m)*zflm(lm,1:n) else zlflm3(lm,1:n)=0.d0 end if end do end do end subroutine elk-10.4.5/src/PaxHeaders/zpotclmt.f900000644000000000000000000000013114760372376014433 xustar0030 mtime=1740764414.880362072 29 atime=1740764413.69335591 30 ctime=1740764414.880362072 elk-10.4.5/src/zpotclmt.f900000644002504400250440000000645314760372376017166 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zpotclmt ! !INTERFACE: pure subroutine zpotclmt(nr,nri,ld,rl,wpr,zrhomt,zvclmt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on inner part of muffin-tin (in,integer) ! ld : leading dimension (in,integer) ! rl : r^l on the radial mesh (in,real(ld,-lmaxo-1:lmaxo+2)) ! wpr : weights for partial integration on radial mesh (in,real(4,nr)) ! zrhomt : muffin-tin charge density (in,complex(*)) ! zvclmt : muffin-tin Coulomb potential (out,complex(*)) ! !DESCRIPTION: ! Solves the Poisson equation for the charge density contained in an isolated ! muffin-tin using the Green's function approach. In other words, the ! spherical harmonic expansion of the Coulomb potential, $V_{lm}$, is obtained ! from the density expansion, $\rho_{lm}$, by ! $$ V_{lm}(r)=\frac{4\pi}{2l+1}\left(\frac{1}{r^{l+1}}\int_0^r\rho_{lm}(r') ! {r'}^{l+2}dr'+r^l\int_r^R\frac{\rho_{lm}(r')}{{r'}^{l-1}}dr'\right) $$ ! where $R$ is the muffin-tin radius. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri,ld real(8), intent(in) :: rl(ld,-lmaxo-1:lmaxo+2),wpr(4,nr) complex(8), intent(in) :: zrhomt(*) complex(8), intent(out) :: zvclmt(*) ! local variables integer nro,iro,ir integer l,l1,l2,l3 integer lm,npi,i0,i real(8) t0 complex(8) z1 ! automatic arrays complex(8) f1(nr),f2(nr),f3(nr) nro=nr-nri iro=nri+1 npi=lmmaxi*nri do l=0,lmaxi l1=l+2 l2=-l+1 l3=-l-1 t0=fourpi/dble(2*l+1) do lm=l**2+1,(l+1)**2 do ir=1,nri i=lm+lmmaxi*(ir-1) f1(ir)=rl(ir,l1)*zrhomt(i) f2(ir)=rl(ir,l2)*zrhomt(i) end do i0=lm+npi do ir=iro,nr i=i0+lmmaxo*(ir-iro) f1(ir)=rl(ir,l1)*zrhomt(i) f2(ir)=rl(ir,l2)*zrhomt(i) end do call splintwp(nr,wpr,f1,f3) call splintwp(nr,wpr,f2,f1) z1=f1(nr) do ir=1,nri i=lm+lmmaxi*(ir-1) zvclmt(i)=t0*(rl(ir,l3)*f3(ir)+rl(ir,l)*(z1-f1(ir))) end do do ir=iro,nr i=i0+lmmaxo*(ir-iro) zvclmt(i)=t0*(rl(ir,l3)*f3(ir)+rl(ir,l)*(z1-f1(ir))) end do end do end do do l=lmaxi+1,lmaxo l1=l+2 l2=-l+1 l3=-l-1 t0=fourpi/dble(2*l+1) do lm=l**2+1,(l+1)**2 i0=lm+npi do ir=iro,nr i=i0+lmmaxo*(ir-iro) f1(ir)=rl(ir,l1)*zrhomt(i) f2(ir)=rl(ir,l2)*zrhomt(i) end do call splintwp(nro,wpr(1,iro),f1(iro),f3(iro)) call splintwp(nro,wpr(1,iro),f2(iro),f1(iro)) z1=f1(nr) do ir=iro,nr i=i0+lmmaxo*(ir-iro) zvclmt(i)=t0*(rl(ir,l3)*f3(ir)+rl(ir,l)*(z1-f1(ir))) end do end do end do return contains pure subroutine splintwp(n,wp,f,g) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wp(*) complex(8), intent(in) :: f(n) complex(8), intent(out) :: g(n) ! local variables integer i,j complex(8) zsm g(1)=0.d0 zsm=wp(5)*f(1)+wp(6)*f(2)+wp(7)*f(3)+wp(8)*f(4) g(2)=zsm do i=2,n-2 j=i*4+1 zsm=zsm+wp(j)*f(i-1)+wp(j+1)*f(i)+wp(j+2)*f(i+1)+wp(j+3)*f(i+2) g(i+1)=zsm end do j=(n-1)*4+1 g(n)=zsm+wp(j)*f(n-3)+wp(j+1)*f(n-2)+wp(j+2)*f(n-1)+wp(j+3)*f(n) end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/readfermi.f900000644000000000000000000000013114760372376014515 xustar0030 mtime=1740764414.881362077 29 atime=1740764413.69535592 30 ctime=1740764414.881362077 elk-10.4.5/src/readfermi.f900000644002504400250440000000157214760372376017245 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: readfermi ! !INTERFACE: subroutine readfermi ! !USES: use modmain ! !DESCRIPTION: ! Reads the Fermi energy from the file {\tt EFERMI.OUT}. ! ! !REVISION HISTORY: ! Created March 2005 (JKD) !EOP !BOC implicit none ! local variables integer ios open(50,file='EFERMI'//trim(filext),form='FORMATTED',action='READ', & status='OLD',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readfermi): error opening ",A)') 'EFERMI'//trim(filext) write(*,*) stop end if read(50,*,iostat=ios) efermi if (ios /= 0) then write(*,*) write(*,'("Error(readfermi): error reading Fermi energy from EFERMI.OUT")') write(*,*) stop end if close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/gensdmat.f900000644000000000000000000000013214760372376014362 xustar0030 mtime=1740764414.882362083 30 atime=1740764413.697355931 30 ctime=1740764414.882362083 elk-10.4.5/src/gensdmat.f900000644002504400250440000000212314760372376017102 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gensdmat ! !INTERFACE: pure subroutine gensdmat(evecsv,sdmat) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! evecsv : second-variational eigenvectors (in,complex(nstsv,nstsv)) ! sdmat : spin density matrices (out,complex(nspinor,nspinor,nstsv)) ! !DESCRIPTION: ! Computes the spin density matrices for a set of second-variational states. ! ! !REVISION HISTORY: ! Created September 2008 (JKD) !EOP !BOC implicit none ! arguments complex(8), intent(in) :: evecsv(nstsv,nstsv) complex(8), intent(out) :: sdmat(nspinor,nspinor,nstsv) ! local variables integer ispn,jspn,ist,j complex(8) z1,z2 sdmat(:,:,:)=0.d0 do j=1,nstsv do ispn=1,nspinor do jspn=1,nspinor do ist=1,nstfv z1=evecsv(ist+nstfv*(ispn-1),j) z2=evecsv(ist+nstfv*(jspn-1),j) sdmat(ispn,jspn,j)=sdmat(ispn,jspn,j)+z1*conjg(z2) end do end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/symrfmt.f900000644000000000000000000000013214760372376014261 xustar0030 mtime=1740764414.884362093 30 atime=1740764413.698355936 30 ctime=1740764414.884362093 elk-10.4.5/src/symrfmt.f900000644002504400250440000000360514760372376017007 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine symrfmt(nrmt_,nrmti_,npmt_,ld,rfmt) use modmain implicit none ! arguments integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies),npmt_(nspecies),ld real(8), intent(inout) :: rfmt(ld,natmtot) ! local variables integer is,ia,ja,ias,jas integer nr,nri,np,isym,lspl real(8) t0 ! allocatable arrays real(8), allocatable :: rfmt1(:,:),rfmt2(:) allocate(rfmt1(ld,natmmax),rfmt2(ld)) t0=1.d0/dble(nsymcrys) do is=1,nspecies nr=nrmt_(is) nri=nrmti_(is) np=npmt_(is) ! make a copy of the input function do ia=1,natoms(is) ias=idxas(ia,is) rfmt1(1:np,ia)=rfmt(1:np,ias) end do ! loop over atoms do ia=1,natoms(is) ! only symmetrise first equivalent atom (rotate into others) if (.not.tfeqat(ia,is)) cycle ias=idxas(ia,is) rfmt(1:np,ias)=0.d0 ! loop over crystal symmetries do isym=1,nsymcrys ! index to spatial rotation lattice symmetry lspl=lsplsymc(isym) ! equivalent atom index (symmetry rotates atom ja into atom ia) ja=ieqatom(ia,is,isym) ! apply the rotation to the muffin-tin function call rotrfmt(symlatc(:,:,lspl),nr,nri,rfmt1(:,ja),rfmt2) ! accumulate in original function array rfmt(1:np,ias)=rfmt(1:np,ias)+rfmt2(1:np) end do ! normalise rfmt(1:np,ias)=t0*rfmt(1:np,ias) ! rotate into equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then isym=findloc(ieqatom(ia,is,1:nsymcrys),ja,1) jas=idxas(ja,is) ! inverse symmetry (which rotates atom ia into atom ja) lspl=isymlat(lsplsymc(isym)) ! rotate symmetrised function into equivalent muffin-tin call rotrfmt(symlatc(:,:,lspl),nr,nri,rfmt(:,ias),rfmt(:,jas)) end if end do end do end do deallocate(rfmt1,rfmt2) end subroutine elk-10.4.5/src/PaxHeaders/sphcrd.f900000644000000000000000000000013214760372376014043 xustar0030 mtime=1740764414.885362098 30 atime=1740764413.700355946 30 ctime=1740764414.885362098 elk-10.4.5/src/sphcrd.f900000644002504400250440000000222214760372376016563 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: sphcrd ! !INTERFACE: pure subroutine sphcrd(v,r,tp) ! !INPUT/OUTPUT PARAMETERS: ! v : input vector (in,real(3)) ! r : length of v (out,real) ! tp : (theta, phi) coordinates (out,real(2)) ! !DESCRIPTION: ! Returns the spherical coordinates $(r,\theta,\phi)$ of a vector ! $$ {\bf v}=(r\sin(\theta)\cos(\phi), r\sin(\theta)\sin(\phi), ! r\cos(\theta)). $$ ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: v(3) real(8), intent(out) :: r,tp(2) ! local variables real(8), parameter :: eps=1.d-14 real(8) t1 r=sqrt(v(1)**2+v(2)**2+v(3)**2) if (r > eps) then t1=v(3)/r if (t1 >= 1.d0) then tp(1)=0.d0 else if (t1 <= -1.d0) then tp(1)=3.1415926535897932385d0 else tp(1)=acos(t1) end if if ((abs(v(1)) > eps).or.(abs(v(2)) > eps)) then tp(2)=atan2(v(2),v(1)) else tp(2)=0.d0 end if else tp(1)=0.d0 tp(2)=0.d0 end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/gencrm.f900000644000000000000000000000013214760372376014033 xustar0030 mtime=1740764414.886362104 30 atime=1740764413.701355951 30 ctime=1740764414.886362104 elk-10.4.5/src/gencrm.f900000644002504400250440000000232014760372376016552 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine gencrm(n,wf11,wf12,wf21,wf22,crho,ld,cmag) use modmain implicit none ! arguments integer, intent(in) :: n complex(4), intent(in) :: wf11(n),wf12(n),wf21(n),wf22(n) complex(4), intent(out) :: crho(n) integer, intent(in) :: ld complex(4), intent(out) :: cmag(ld,ndmag) ! local variables integer i complex(4) c11,c12,c21,c22,c1,c2 if (ncmag) then ! non-collinear case !$OMP SIMD PRIVATE(c11,c12,c21,c22,c1,c2) SIMDLEN(8) do i=1,n c11=wf11(i); c12=wf12(i) c21=wf21(i); c22=wf22(i) ! up-dn spin density c1=conjg(c11)*c22 ! dn-up spin density c2=conjg(c12)*c21 ! x-component: up-dn + dn-up cmag(i,1)=c1+c2 ! y-component: i*(dn-up - up-dn) cmag(i,2)=ci*(c2-c1) c1=conjg(c11)*c21 c2=conjg(c12)*c22 ! z-component: up-up - dn-dn cmag(i,3)=c1-c2 ! density: up-up + dn-dn crho(i)=c1+c2 end do else ! collinear case !$OMP SIMD PRIVATE(c1,c2) SIMDLEN(8) do i=1,n c1=conjg(wf11(i))*wf21(i) c2=conjg(wf12(i))*wf22(i) cmag(i,1)=c1-c2 crho(i)=c1+c2 end do end if end subroutine elk-10.4.5/src/PaxHeaders/rminv.f900000644000000000000000000000013214760372376013713 xustar0030 mtime=1740764414.887362109 30 atime=1740764413.703355962 30 ctime=1740764414.887362109 elk-10.4.5/src/rminv.f900000644002504400250440000000143014760372376016433 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rminv(n,a) implicit none ! arguments integer, intent(in) :: n real(8), intent(inout) :: a(n,n) ! local variables integer info ! automatic arrays integer ipiv(n) real(8) work(n) call dgetrf(n,n,a,n,ipiv,info) if (info /= 0) then write(*,*) write(*,'("Error(rminv): unable to invert matrix")') write(*,'(" DGETRF returned INFO = ",I8)') info write(*,*) stop end if call dgetri(n,a,n,ipiv,work,n,info) if (info /= 0) then write(*,*) write(*,'("Error(rminv): unable to invert matrix")') write(*,'(" DGETRI returned INFO = ",I8)') info write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/rtozfmt.f900000644000000000000000000000013214760372376014265 xustar0030 mtime=1740764414.888362114 30 atime=1740764413.705355972 30 ctime=1740764414.888362114 elk-10.4.5/src/rtozfmt.f900000644002504400250440000000421614760372376017012 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine rtozfmt(nr,nri,rfmt,zfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: rfmt(*) complex(8), intent(out) :: zfmt(*) ! local variables integer i call rtozflmn(lmaxi,nri,lmmaxi,rfmt,zfmt) i=lmmaxi*nri+1 call rtozflmn(lmaxo,nr-nri,lmmaxo,rfmt(i),zfmt(i)) return contains !BOP ! !ROUTINE: rtozflmn ! !INTERFACE: pure subroutine rtozflmn(lmax,n,ld,rflm,zflm) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum angular momentum (in,integer) ! n : number of functions to convert (in,integer) ! ld : leading dimension (in,integer) ! rflm : coefficients of real spherical harmonic expansion (in,real(ld,n)) ! zflm : coefficients of complex spherical harmonic expansion ! (out,complex(ld,n)) ! !DESCRIPTION: ! Converts a real function, $r_{lm}$, expanded in terms of real spherical ! harmonics into a complex spherical harmonic expansion, $z_{lm}$: ! $$ z_{lm}=\begin{cases} \frac{1}{\sqrt{2}}(r_{lm}+i(-1)^mr_{l-m}) & m>0 \\ ! \frac{1}{\sqrt{2}}((-1)^mr_{l-m}-ir_{lm}) & m<0 \\ ! r_{lm} & m=0 \end{cases} $$ ! See routine {\tt genrlm}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax,n,ld real(8), intent(in) :: rflm(ld,n) complex(8), intent(out) :: zflm(ld,n) ! local variables integer l,m,lm1,lm2 ! real constant 1/sqrt(2) real(8), parameter :: c1=0.7071067811865475244d0 lm1=0 do l=0,lmax lm2=lm1+2*(l+1) do m=-l,-1 lm1=lm1+1 lm2=lm2-1 if (mod(m,2) /= 0) then zflm(lm1,1:n)=c1*cmplx(-rflm(lm2,1:n),-rflm(lm1,1:n),8) else zflm(lm1,1:n)=c1*cmplx(rflm(lm2,1:n),-rflm(lm1,1:n),8) end if end do lm1=lm1+1 lm2=lm2-1 zflm(lm1,1:n)=rflm(lm1,1:n) do m=1,l lm1=lm1+1 lm2=lm2-1 if (mod(m,2) /= 0) then zflm(lm1,1:n)=c1*cmplx(rflm(lm1,1:n),-rflm(lm2,1:n),8) else zflm(lm1,1:n)=c1*cmplx(rflm(lm1,1:n),rflm(lm2,1:n),8) end if end do end do end subroutine !EOC end subroutine elk-10.4.5/src/PaxHeaders/genwfsvp.f900000644000000000000000000000013214760372376014417 xustar0030 mtime=1740764414.890362124 30 atime=1740764413.706355977 30 ctime=1740764414.890362124 elk-10.4.5/src/genwfsvp.f900000644002504400250440000000404714760372376017146 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genwfsvp(tsh,tgp,nst,idx,ngridg_,igfft_,vpl,ngp,igpig,wfmt,ld,wfir) use modmain implicit none ! arguments logical, intent(in) :: tsh,tgp integer, intent(in) :: nst,idx(*),ngridg_(3),igfft_(*) real(8), intent(in) :: vpl(3) integer, intent(out) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(8), intent(out) :: wfmt(npcmtmax,natmtot,nspinor,nst) integer, intent(in) :: ld complex(8), intent(out) :: wfir(ld,nspinor,nst) ! local variables integer ispn real(8) vl(3),vc(3) ! automatic arrays real(8) vgpl(3,ngkmax,nspnfv),vgpc(3,ngkmax),gpc(ngkmax) ! allocatable arrays complex(8), allocatable :: sfacgp(:,:),apwalm(:,:,:,:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) allocate(sfacgp(ngkmax,natmtot)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) ! loop over first-variational spins do ispn=1,nspnfv vl(1:3)=vpl(1:3) vc(1:3)=bvec(1:3,1)*vpl(1)+bvec(1:3,2)*vpl(2)+bvec(1:3,3)*vpl(3) ! spin-spiral case if (spinsprl) then if (ispn == 1) then vl(1:3)=vl(1:3)+0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)+0.5d0*vqcss(1:3) else vl(1:3)=vl(1:3)-0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)-0.5d0*vqcss(1:3) end if end if ! generate the G+p-vectors call gengkvec(ngvc,ivg,vgc,vl,vc,gkmax,ngkmax,ngp(ispn),igpig(:,ispn), & vgpl(:,:,ispn),vgpc,gpc) ! generate structure factors for G+p-vectors call gensfacgp(ngp(ispn),vgpc,ngkmax,sfacgp) ! find the matching coefficients call match(ngp(ispn),vgpc,gpc,sfacgp,apwalm(:,:,:,:,ispn)) end do deallocate(sfacgp) ! get the first- and second-variational eigenvectors from file allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) call getevecfv(filext,0,vpl,vgpl,evecfv) call getevecsv(filext,0,vpl,evecsv) ! calculate the second-variational wavefunctions call genwfsv(tsh,tgp,nst,idx,ngridg_,igfft_,ngp,igpig,apwalm,evecfv,evecsv, & wfmt,ld,wfir) deallocate(apwalm,evecfv,evecsv) end subroutine elk-10.4.5/src/PaxHeaders/genwfsvp_sp.f900000644000000000000000000000013214760372376015121 xustar0030 mtime=1740764414.891362129 30 atime=1740764413.708355988 30 ctime=1740764414.891362129 elk-10.4.5/src/genwfsvp_sp.f900000644002504400250440000000404114760372376017642 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genwfsvp_sp(tsh,tgp,nst,idx,ngridg_,igfft_,vpl,ngp,igpig,wfmt,ld, & wfir) use modmain implicit none ! arguments logical, intent(in) :: tsh,tgp integer, intent(in) :: nst,idx(*),ngridg_(3),igfft_(*) real(8), intent(in) :: vpl(3) integer, intent(out) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(4), intent(out) :: wfmt(npcmtmax,natmtot,nspinor,nst) integer, intent(in) :: ld complex(4), intent(out) :: wfir(ld,nspinor,nst) ! local variables integer ispn real(8) vl(3),vc(3) ! automatic arrays real(8) vgpl(3,ngkmax,nspnfv),vgpc(3,ngkmax),gpc(ngkmax) ! allocatable arrays complex(8), allocatable :: sfacgp(:,:),apwalm(:,:,:,:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) allocate(sfacgp(ngkmax,natmtot)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) ! loop over first-variational spins do ispn=1,nspnfv vl(1:3)=vpl(1:3) vc(1:3)=bvec(1:3,1)*vpl(1)+bvec(1:3,2)*vpl(2)+bvec(1:3,3)*vpl(3) ! spin-spiral case if (spinsprl) then if (ispn == 1) then vl(1:3)=vl(1:3)+0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)+0.5d0*vqcss(1:3) else vl(1:3)=vl(1:3)-0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)-0.5d0*vqcss(1:3) end if end if ! generate the G+p-vectors call gengkvec(ngvc,ivg,vgc,vl,vc,gkmax,ngkmax,ngp(ispn),igpig(:,ispn), & vgpl(:,:,ispn),vgpc,gpc) ! generate structure factors for G+p-vectors call gensfacgp(ngp(ispn),vgpc,ngkmax,sfacgp) ! find the matching coefficients call match(ngp(ispn),vgpc,gpc,sfacgp,apwalm(:,:,:,:,ispn)) end do deallocate(sfacgp) ! get the first- and second-variational eigenvectors from file allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) call getevecfv(filext,0,vpl,vgpl,evecfv) call getevecsv(filext,0,vpl,evecsv) ! calculate the second-variational wavefunctions call genwfsv_sp(tsh,tgp,nst,idx,ngridg_,igfft_,ngp,igpig,apwalm,evecfv,evecsv, & wfmt,ld,wfir) deallocate(apwalm,evecfv,evecsv) end subroutine elk-10.4.5/src/PaxHeaders/rdiracint.f900000644000000000000000000000013214760372376014537 xustar0030 mtime=1740764414.892362135 30 atime=1740764413.709355993 30 ctime=1740764414.892362135 elk-10.4.5/src/rdiracint.f900000644002504400250440000001065414760372376017267 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2015 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rdiracint ! !INTERFACE: pure subroutine rdiracint(sol,kpa,e,nr,r,vr,nn,g0,g1,f0,f1) ! !INPUT/OUTPUT PARAMETERS: ! sol : speed of light in atomic units (in,real) ! kpa : quantum number kappa (in,integer) ! e : energy (in,real) ! nr : number of radial mesh points (in,integer) ! r : radial mesh (in,real(nr)) ! vr : potential on radial mesh (in,real(nr)) ! nn : number of nodes (out,integer) ! g0 : major component multiplied by r (out,real(nr)) ! g1 : radial derivative of g0 (out,real(nr)) ! f0 : minor component multiplied by r (out,real(nr)) ! f1 : radial derivative of f0 (out,real(nr)) ! !DESCRIPTION: ! Integrates the radial Dirac equation from $r=0$ outwards. This involves ! using the predictor-corrector method to solve the coupled first-order ! equations (in atomic units) ! \begin{align*} ! \left(\frac{d}{dr}+\frac{\kappa}{r}\right)G_{\kappa}&=\frac{1}{c} ! \{2E_0+E-V\}F_{\kappa}\\ ! \left(\frac{d}{dr}-\frac{\kappa}{r}\right)F_{\kappa}&= ! -\frac{1}{c}\{E-V\}G_{\kappa}, ! \end{align*} ! where $G_{\kappa}=rg_{\kappa}$ and $F_{\kappa}=rf_{\kappa}$ are the major ! and minor components multiplied by $r$, respectively; $V$ is the external ! potential; $E_0$ is the electron rest energy; $E$ is the eigen energy ! (excluding $E_0$); and $\kappa=l$ for $j=l-\frac{1}{2}$ or $\kappa=-(l+1)$ ! for $j=l+\frac{1}{2}$. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) ! Polynomial order fixed to 3, September 2013 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: sol integer, intent(in) :: kpa real(8), intent(in) :: e integer, intent(in) :: nr real(8), intent(in) :: r(nr),vr(nr) integer, intent(out) :: nn real(8), intent(out) :: g0(nr),g1(nr) real(8), intent(out) :: f0(nr),f1(nr) ! local variables integer ir,ir0 ! rescaling limit real(8), parameter :: rsc=1.d100 real(8) ci,e0,t1,t2,t3,t4 ! inverse speed of light ci=1.d0/sol ! electron rest energy e0=sol**2 t1=2.d0*e0+e ! determine the r -> 0 boundary values of F and G t2=dble(kpa)/r(1) t3=ci*(t1-vr(1)) t4=ci*(vr(1)-e) f0(1)=1.d0 f1(1)=0.d0 g0(1)=(f1(1)-t2*f0(1))/t4 g1(1)=t3*f0(1)-t2*g0(1) ! extrapolate to the first four points g1(2:4)=g1(1) f1(2:4)=f1(1) nn=0 do ir=2,nr t2=dble(kpa)/r(ir) t3=ci*(t1-vr(ir)) t4=ci*(vr(ir)-e) ir0=ir-3 if (ir0 < 1) ir0=1 g1(ir)=poly3(r(ir0),g1(ir0),r(ir)) f1(ir)=poly3(r(ir0),f1(ir0),r(ir)) ! integrate to find wavefunction g0(ir)=poly4i(r(ir0),g1(ir0),r(ir))+g0(ir0) f0(ir)=poly4i(r(ir0),f1(ir0),r(ir))+f0(ir0) ! compute the derivatives g1(ir)=t3*f0(ir)-t2*g0(ir) f1(ir)=t4*g0(ir)+t2*f0(ir) ! integrate for correction g0(ir)=poly4i(r(ir0),g1(ir0),r(ir))+g0(ir0) f0(ir)=poly4i(r(ir0),f1(ir0),r(ir))+f0(ir0) ! compute the derivatives again g1(ir)=t3*f0(ir)-t2*g0(ir) f1(ir)=t4*g0(ir)+t2*f0(ir) ! check for overflow if ((abs(g0(ir)) > rsc).or.(abs(g1(ir)) > rsc).or. & (abs(f0(ir)) > rsc).or.(abs(f1(ir)) > rsc)) then ! set the remaining points and return g0(ir+1:nr)=g0(ir); g1(ir+1:nr)=g1(ir) f0(ir+1:nr)=f0(ir); f1(ir+1:nr)=f1(ir) return end if ! check for node if (g0(ir-1)*g0(ir) < 0.d0) nn=nn+1 end do return contains pure real(8) function poly3(xa,ya,x) implicit none ! arguments real(8), intent(in) :: xa(3),ya(3),x ! local variables real(8) x0,x1,x2,y0,y1,y2 real(8) c1,c2,t0,t1,t2 ! evaluate the polynomial coefficients x0=xa(1) x1=xa(2)-x0; x2=xa(3)-x0 y0=ya(1) y1=ya(2)-y0; y2=ya(3)-y0 t0=1.d0/(x1*x2*(x2-x1)) t1=x1*y2; t2=x2*y1 c1=x2*t2-x1*t1 c2=t1-t2 t1=x-x0 ! evaluate the polynomial poly3=y0+t0*t1*(c1+c2*t1) end function pure real(8) function poly4i(xa,ya,x) implicit none ! arguments real(8), intent(in) :: xa(4),ya(4),x ! local variables real(8) x0,x1,x2,x3,y0,y1,y2,y3 real(8) c1,c2,c3,t0,t1,t2,t3,t4,t5,t6 ! evaluate the polynomial coefficients x0=xa(1) x1=xa(2)-x0; x2=xa(3)-x0; x3=xa(4)-x0 y0=ya(1) y1=ya(2)-y0; y2=ya(3)-y0; y3=ya(4)-y0 t4=x1-x2; t5=x1-x3; t6=x2-x3 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=1.d0/(x2*t3*t4*t5*t6) t3=t3*y2 c3=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 c2=t1*(t5-t4)+t2*(t6-t5)+t3*(t4-t6) c1=t1*(x2*t4-x1*t5)+t2*(x3*t5-x2*t6)+t3*(x1*t6-x3*t4) t1=x-x0 ! integrate the polynomial poly4i=t1*(y0+t0*t1*(0.5d0*c1+t1*(0.3333333333333333333d0*c2+0.25d0*c3*t1))) end function end subroutine !EOC elk-10.4.5/src/PaxHeaders/rotzflm.f900000644000000000000000000000013014760372376014253 xustar0029 mtime=1740764414.89336214 30 atime=1740764413.711356003 29 ctime=1740764414.89336214 elk-10.4.5/src/rotzflm.f900000644002504400250440000000476214760372376017010 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rotzflm ! !INTERFACE: subroutine rotzflm(rot,lmin,lmax,lmmax,n,ld,zflm1,zflm2) ! !INPUT/OUTPUT PARAMETERS: ! rot : rotation matrix (in,real(3,3)) ! lmin : minimum angular momentum (in,integer) ! lmax : maximum angular momentum (in,integer) ! lmmax : (lmax+1)^2 or larger (in,integer) ! n : number of functions to rotate (in,integer) ! ld : leading dimension (in,integer) ! zflm1 : coefficients of the complex spherical harmonic expansion for each ! function (in,complex(ld,n)) ! zflm2 : coefficients of rotated functions (out,complex(ld,n)) ! !DESCRIPTION: ! Rotates a set of complex functions ! $$ f_i({\bf r})=\sum_{lm}f_{lm}^iY_{lm}(\hat{\bf r}) $$ ! for all $i$, given the coefficients $f_{lm}^i$ and a rotation matrix $R$. ! This is done by first the computing the Euler angles $(\alpha,\beta,\gamma)$ ! of $R^{-1}$ (see routine {\tt roteuler}) and then applying the spherical ! harmonic rotation matrix generated by the routine {\tt ylmrot}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Modified, December 2008 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rot(3,3) integer, intent(in) :: lmin,lmax,lmmax,n,ld complex(8), intent(in) :: zflm1(ld,n) complex(8), intent(out) :: zflm2(ld,n) ! local variables integer l,lm1,lm2,nm,p real(8) det,ang(3),angi(3) complex(8), parameter :: zzero=(0.d0,0.d0),zone=(1.d0,0.d0) ! automatic arrays complex(8) d(lmmax,lmmax) if ((lmin < 0).or.(lmin > lmax).or.(n < 1)) return ! find the determinant det=rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) & +rot(2,1)*(rot(3,2)*rot(1,3)-rot(1,2)*rot(3,3)) & +rot(3,1)*(rot(1,2)*rot(2,3)-rot(2,2)*rot(1,3)) ! calculate the Euler angles of the proper rotation if (det > 0.d0) then p=1 call roteuler(rot,ang) else p=-1 call roteuler(-rot(:,:),ang) end if ! inverse rotation: the function is to be rotated, not the spherical harmonics angi(1)=-ang(3) angi(2)=-ang(2) angi(3)=-ang(1) ! determine the rotation matrix for complex spherical harmonics call ylmrot(p,angi,lmax,lmmax,d) ! apply rotation matrix (d and zflm may have different starting indices) lm1=lmin**2+1 lm2=1 do l=lmin,lmax nm=2*l+1 call zgemm('N','N',nm,n,nm,zone,d(lm1,lm1),lmmax,zflm1(lm2,1),ld,zzero, & zflm2(lm2,1),ld) lm1=lm1+nm lm2=lm2+nm end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/latvstep.f900000644000000000000000000000013214760372376014422 xustar0030 mtime=1740764414.894362145 30 atime=1740764413.712356008 30 ctime=1740764414.894362145 elk-10.4.5/src/latvstep.f900000644002504400250440000000203314760372376017142 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine latvstep use modmain use modmpi implicit none ! local variables integer i real(8) t1 do i=1,nstrain ! compute product of current and previous stress tensor components t1=stress(i)*stressp(i) ! if component is in the same direction then increase step size parameter if (t1 > 0.d0) then taulatv(i)=taulatv(i)+tau0latv else taulatv(i)=tau0latv end if t1=taulatv(i)*(stress(i)+stressp(i)) avec(1:3,1:3)=avec(1:3,1:3)-t1*strain(1:3,1:3,i) end do ! compute the new unit cell volume call reciplat(avec,bvec,omega,omegabz) ! preserve the volume if required (added by Ronald Cohen) if (latvopt == 2) then t1=(omega0/omega)**(1.d0/3.d0) avec(1:3,1:3)=t1*avec(1:3,1:3) omega=omega0 end if ! each MPI process should have numerically identical lattice vectors call mpi_bcast(avec,9,mpi_double_precision,0,mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/gradzfmt.f900000644000000000000000000000013214760372376014376 xustar0030 mtime=1740764414.896362155 30 atime=1740764413.714356019 30 ctime=1740764414.896362155 elk-10.4.5/src/gradzfmt.f900000644002504400250440000001365414760372376017131 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2009 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gradzfmt ! !INTERFACE: subroutine gradzfmt(nr,nri,ri,wcr,zfmt,ld,gzfmt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of points on inner part of muffin-tin (in,integer) ! ri : 1/r on the radial mesh (in,real(nr)) ! wcr : weights for spline coefficients on radial mesh (in,real(12,nr)) ! zfmt : complex muffin-tin function (in,complex(*)) ! ld : leading dimension (in,integer) ! gzfmt : gradient of zfmt (out,complex(ld,3)) ! !DESCRIPTION: ! Calculates the gradient of a complex muffin-tin function. In other words, ! given the spherical harmonic expansion coefficients, $f_{lm}(r)$, of a ! function $f({\bf r})$, the routine returns ${\bf F}_{lm}$ where ! $$ \sum_{lm}{\bf F}_{lm}(r)Y_{lm}(\hat{\bf r})=\nabla f({\bf r}). $$ ! This is done using the gradient formula (see, for example, V. Devanathan, ! {\em Angular Momentum Techniques In Quantum Mechanics}) ! \begin{align*} ! \nabla f_{lm}(r)Y_{lm}(\hat{\bf r})&=-\sqrt{\frac{l+1}{2l+1}} ! \left(\frac{d}{dr}-\frac{l}{r}\right)f_{lm}(r) ! {\bf Y}_{lm}^{l+1}(\hat{\bf r})\\ ! &+\sqrt{\frac{l}{2l+1}}\left(\frac{d}{dr}+\frac{l+1}{r}\right)f_{lm}(r) ! {\bf Y}_{lm}^{l-1}(\hat{\bf r}), ! \end{align*} ! where the vector spherical harmonics are determined from Clebsch-Gordan ! coefficients as follows: ! $$ {\bf Y}_{lm}^{l'}(\hat{\bf r})=\sum_{m'\mu} ! \begin{bmatrix} l' & 1 & l \\ m' & \mu & m \end{bmatrix} ! Y_{lm}(\hat{\bf r})\hat{\bf e}^{\mu} $$ ! and the (contravariant) spherical unit vectors are given by ! $$ \hat{\bf e}_{+1}=-\frac{\hat{\bf x}+i\hat{\bf y}}{\sqrt{2}}, ! \qquad\hat{\bf e}_0=\hat{\bf z},\qquad ! \hat{\bf e}_{-1}=\frac{\hat{\bf x}-i\hat{\bf y}}{\sqrt{2}}. $$ ! ! !REVISION HISTORY: ! Rewritten May 2009 (JKD) ! Modified, February 2020 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: ri(nr),wcr(12,nr) complex(8), intent(in) :: zfmt(*) integer, intent(in) :: ld complex(8), intent(out) :: gzfmt(ld,3) ! local variables integer nro,iro,ir,mu integer np,npi,i,i1,j integer l,m,lm,lm1 ! real constant 1/sqrt(2) real(8), parameter :: c1=0.7071067811865475244d0 real(8) t1,t2,t3 complex(8) z1 ! automatic arrays real(8) f1(nr),f2(nr),g1(nr),g2(nr) complex(8) drmt(ld) ! external functions real(8), external :: clebgor nro=nr-nri iro=nri+1 npi=lmmaxi*nri np=npi+lmmaxo*nro !----------------------------------------! ! compute the radial derivatives ! !----------------------------------------! do lm=1,lmmaxi i=lm do ir=1,nri f1(ir)=dble(zfmt(i)) f2(ir)=aimag(zfmt(i)) i=i+lmmaxi end do do ir=iro,nr f1(ir)=dble(zfmt(i)) f2(ir)=aimag(zfmt(i)) i=i+lmmaxo end do call splined(nr,wcr,f1,g1) call splined(nr,wcr,f2,g2) i=lm do ir=1,nri drmt(i)=cmplx(g1(ir),g2(ir),8) i=i+lmmaxi end do do ir=iro,nr drmt(i)=cmplx(g1(ir),g2(ir),8) i=i+lmmaxo end do end do do lm=lmmaxi+1,lmmaxo i=npi+lm do ir=iro,nr f1(ir)=dble(zfmt(i)) f2(ir)=aimag(zfmt(i)) i=i+lmmaxo end do call splined(nro,wcr(1,iro),f1(iro),g1(iro)) call splined(nro,wcr(1,iro),f2(iro),g2(iro)) i=npi+lm do ir=iro,nr drmt(i)=cmplx(g1(ir),g2(ir),8) i=i+lmmaxo end do end do !-----------------------------------------------------! ! compute the gradient in the spherical basis ! !-----------------------------------------------------! ! zero the gradient array gzfmt(1:np,1:3)=0.d0 ! inner part of muffin-tin lm=0 do l=0,lmaxi t1=-sqrt(dble(l+1)/dble(2*l+1)) if (l > 0) then t2=sqrt(dble(l)/dble(2*l+1)) else t2=0.d0 end if do m=-l,l lm=lm+1 j=1 do mu=-1,1 if (mu == 0) j=3 if (mu == 1) j=2 if (l+1 <= lmaxi) then ! index to (l,m) is l*(l+1)+m+1, therefore index to (l+1,m-mu) is lm1=(l+1)*(l+2)+(m-mu)+1 t3=t1*clebgor(l+1,1,l,m-mu,mu,m) i=lm; i1=lm1 do ir=1,nri gzfmt(i1,j)=gzfmt(i1,j)+t3*(drmt(i)-dble(l)*ri(ir)*zfmt(i)) i=i+lmmaxi; i1=i1+lmmaxi end do end if if (abs(m-mu) <= l-1) then ! index to (l-1,m-mu) lm1=(l-1)*l+(m-mu)+1 t3=t2*clebgor(l-1,1,l,m-mu,mu,m) i=lm; i1=lm1 do ir=1,nri gzfmt(i1,j)=gzfmt(i1,j)+t3*(drmt(i)+dble(l+1)*ri(ir)*zfmt(i)) i=i+lmmaxi; i1=i1+lmmaxi end do end if end do end do end do ! outer part of muffin-tin lm=0 do l=0,lmaxo t1=-sqrt(dble(l+1)/dble(2*l+1)) if (l > 0) then t2=sqrt(dble(l)/dble(2*l+1)) else t2=0.d0 end if do m=-l,l lm=lm+1 j=1 do mu=-1,1 if (mu == 0) j=3 if (mu == 1) j=2 if (l+1 <= lmaxo) then lm1=(l+1)*(l+2)+(m-mu)+1 t3=t1*clebgor(l+1,1,l,m-mu,mu,m) i=npi+lm; i1=npi+lm1 do ir=iro,nr gzfmt(i1,j)=gzfmt(i1,j)+t3*(drmt(i)-dble(l)*ri(ir)*zfmt(i)) i=i+lmmaxo; i1=i1+lmmaxo end do end if if (abs(m-mu) <= l-1) then lm1=(l-1)*l+(m-mu)+1 t3=t2*clebgor(l-1,1,l,m-mu,mu,m) i=npi+lm; i1=npi+lm1 do ir=iro,nr gzfmt(i1,j)=gzfmt(i1,j)+t3*(drmt(i)+dble(l+1)*ri(ir)*zfmt(i)) i=i+lmmaxo; i1=i1+lmmaxo end do end if end do end do end do !---------------------------------------------------! ! convert from spherical to Cartesian basis ! !---------------------------------------------------! ! note that the gradient transforms as a covariant vector, i.e. y -> -y i=0 do ir=1,nri do lm=1,lmmaxi i=i+1 z1=gzfmt(i,1) gzfmt(i,1)=c1*(z1-gzfmt(i,2)) gzfmt(i,2)=c1*(z1+gzfmt(i,2))*zmi end do end do do ir=iro,nr do lm=1,lmmaxo i=i+1 z1=gzfmt(i,1) gzfmt(i,1)=c1*(z1-gzfmt(i,2)) gzfmt(i,2)=c1*(z1+gzfmt(i,2))*zmi end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/eveqnfv.f900000644000000000000000000000013014760372376014230 xustar0029 mtime=1740764414.89736216 30 atime=1740764413.715356024 29 ctime=1740764414.89736216 elk-10.4.5/src/eveqnfv.f900000644002504400250440000000463014760372376016757 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: eveqnfv ! !INTERFACE: subroutine eveqnfv(nmatp,ngp,igpig,vpc,vgpc,apwalm,evalfv,evecfv) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! nmatp : order of overlap and Hamiltonian matrices (in,integer) ! ngp : number of G+p-vectors (in,integer) ! igpig : index from G+p-vectors to G-vectors (in,integer(ngkmax)) ! vpc : p-vector in Cartesian coordinates (in,real(3)) ! vgpc : G+p-vectors in Cartesian coordinates (in,real(3,ngkmax)) ! apwalm : APW matching coefficients ! (in,complex(ngkmax,apwordmax,lmmaxapw,natmtot)) ! evalfv : first-variational eigenvalues (out,real(nstfv)) ! evecfv : first-variational eigenvectors (out,complex(nmatmax,nstfv)) ! !DESCRIPTION: ! Solves the eigenvalue equation, ! $$ (H-\epsilon O)b=0, $$ ! for the all the first-variational states of the input $p$-point. ! ! !REVISION HISTORY: ! Created March 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nmatp,ngp,igpig(ngkmax) real(8), intent(in) :: vpc(3),vgpc(3,ngkmax) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) real(8), intent(out) :: evalfv(nstfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv) ! local variables integer nthd real(8) ts0,ts1 ! allocatable arrays complex(8), allocatable :: h(:,:),o(:,:) !-----------------------------------------------! ! Hamiltonian and overlap matrix set up ! !-----------------------------------------------! call timesec(ts0) allocate(h(nmatp,nmatp),o(nmatp,nmatp)) call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP SECTION ! Hamiltonian call hmlfv(nmatp,ngp,igpig,vgpc,apwalm,h) !$OMP SECTION ! overlap call olpfv(nmatp,ngp,igpig,apwalm,o) !$OMP END PARALLEL SECTIONS call freethd(nthd) call timesec(ts1) !$OMP ATOMIC timemat=timemat+ts1-ts0 !---------------------------------------! ! solve the eigenvalue equation ! !---------------------------------------! if (tefvr) then ! system has inversion symmetry: use real symmetric matrix eigen solver call eveqnfvr(nmatp,ngp,vpc,h,o,evalfv,evecfv) else ! no inversion symmetry: use complex Hermitian matrix eigen solver call eveqnfvz(nmatp,h,o,evalfv,evecfv) end if deallocate(h,o) end subroutine !EOC elk-10.4.5/src/PaxHeaders/cfsht.f900000644000000000000000000000013214760372376013667 xustar0030 mtime=1740764414.898362166 30 atime=1740764413.717356034 30 ctime=1740764414.898362166 elk-10.4.5/src/cfsht.f900000644002504400250440000000130714760372376016412 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cfsht(nr,nri,cfmt1,cfmt2) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(4), intent(in) :: cfmt1(*) complex(4), intent(out) :: cfmt2(*) ! local variables integer i ! transform the inner part of the muffin-tin call cgemm('N','N',lmmaxi,nri,lmmaxi,cone,cfshti,lmmaxi,cfmt1,lmmaxi,czero, & cfmt2,lmmaxi) ! transform the outer part of the muffin-tin i=lmmaxi*nri+1 call cgemm('N','N',lmmaxo,nr-nri,lmmaxo,cone,cfshto,lmmaxo,cfmt1(i),lmmaxo, & czero,cfmt2(i),lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/wfirsv.f900000644000000000000000000000013114760372376014077 xustar0030 mtime=1740764414.900362176 29 atime=1740764413.71835604 30 ctime=1740764414.900362176 elk-10.4.5/src/wfirsv.f900000644002504400250440000000437414760372376016632 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wfirsv(tgp,nst,idx,ngridg_,igfft_,ngp,igpig,evecfv,evecsv,ld,wfir) use modmain use modomp implicit none ! arguments logical, intent(in) :: tgp integer, intent(in) :: nst,idx(*),ngridg_(3),igfft_(*) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) integer, intent(in) :: ld complex(8), intent(out) :: wfir(ld,nspinor,nst) ! local variables integer ist,ispn,jspn integer n,igp,i,j,k,nthd real(8) t0 complex(8) z1 ! automatic arrays complex(8) wfgp(ngkmax) t0=1.d0/sqrt(omega) call holdthd(nst,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(wfgp,k,ispn,jspn) & !$OMP PRIVATE(n,ist,i,z1,igp) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,nst ! index to state in evecsv if (idx(1) == 0) then; k=j; else; k=idx(j); end if if (tevecsv) then ! generate spinor wavefunction from second-variational eigenvectors do ispn=1,nspinor jspn=jspnfv(ispn) n=ngp(jspn) if (tgp) then wfir(1:n,ispn,j)=0.d0 else wfgp(1:n)=0.d0 end if do ist=1,nstfv i=(ispn-1)*nstfv+ist z1=evecsv(i,k) if (abs(dble(z1))+abs(aimag(z1)) < 1.d-10) cycle if (tgp) then ! wavefunction in G+p-space wfir(1:n,ispn,j)=wfir(1:n,ispn,j)+z1*evecfv(1:n,ist,jspn) else ! wavefunction in real-space z1=t0*z1 wfgp(1:n)=wfgp(1:n)+z1*evecfv(1:n,ist,jspn) end if end do ! Fourier transform wavefunction to real-space if required if (.not.tgp) then wfir(1:ld,ispn,j)=0.d0 do igp=1,n wfir(igfft_(igpig(igp,jspn)),ispn,j)=wfgp(igp) end do call zfftifc(3,ngridg_,1,wfir(:,ispn,j)) end if end do else ! spin-unpolarised wavefunction n=ngp(1) if (tgp) then wfir(1:n,1,j)=evecfv(1:n,k,1) else wfir(1:ld,1,j)=0.d0 do igp=1,n wfir(igfft_(igpig(igp,1)),1,j)=t0*evecfv(igp,k,1) end do call zfftifc(3,ngridg_,1,wfir(:,1,j)) end if end if end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/wfirsv_sp.f900000644000000000000000000000013114760372376014601 xustar0030 mtime=1740764414.901362181 29 atime=1740764413.72035605 30 ctime=1740764414.901362181 elk-10.4.5/src/wfirsv_sp.f900000644002504400250440000000435714760372376017335 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine wfirsv_sp(tgp,nst,idx,ngridg_,igfft_,ngp,igpig,evecfv,evecsv,ld,wfir) use modmain use modomp implicit none ! arguments logical, intent(in) :: tgp integer, intent(in) :: nst,idx(*),ngridg_(3),igfft_(*) integer, intent(in) :: ngp(nspnfv),igpig(ngkmax,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) integer, intent(in) :: ld complex(4), intent(out) :: wfir(ld,nspinor,nst) ! local variables integer ist,ispn,jspn integer n,igp,i,j,k,nthd real(8) t0 complex(8) z1 ! automatic arrays complex(4) wfgp(ngkmax) t0=1.d0/sqrt(omega) call holdthd(nst,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(wfgp,k,ispn,jspn) & !$OMP PRIVATE(n,ist,i,z1,igp) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,nst ! index to state in evecsv if (idx(1) == 0) then; k=j; else; k=idx(j); end if if (tevecsv) then ! generate spinor wavefunction from second-variational eigenvectors do ispn=1,nspinor jspn=jspnfv(ispn) n=ngp(jspn) if (tgp) then wfir(1:n,ispn,j)=0.e0 else wfgp(1:n)=0.e0 end if do ist=1,nstfv i=(ispn-1)*nstfv+ist z1=evecsv(i,k) if (abs(dble(z1))+abs(aimag(z1)) < epsocc) cycle if (tgp) then ! wavefunction in G+p-space wfir(1:n,ispn,j)=wfir(1:n,ispn,j)+z1*evecfv(1:n,ist,jspn) else ! wavefunction in real-space z1=t0*z1 wfgp(1:n)=wfgp(1:n)+z1*evecfv(1:n,ist,jspn) end if end do ! Fourier transform wavefunction to real-space if required if (.not.tgp) then wfir(1:ld,ispn,j)=0.e0 do igp=1,n wfir(igfft_(igpig(igp,jspn)),ispn,j)=wfgp(igp) end do call cfftifc(3,ngridg_,1,wfir(:,ispn,j)) end if end do else ! spin-unpolarised wavefunction n=ngp(1) if (tgp) then wfir(1:n,1,j)=evecfv(1:n,k,1) else wfir(1:ld,1,j)=0.e0 do igp=1,n wfir(igfft_(igpig(igp,1)),1,j)=t0*evecfv(igp,k,1) end do call cfftifc(3,ngridg_,1,wfir(:,1,j)) end if end if end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/ggamt_4.f900000644000000000000000000000013114760372376014101 xustar0030 mtime=1740764414.902362187 29 atime=1740764413.72235606 30 ctime=1740764414.902362187 elk-10.4.5/src/ggamt_4.f900000644002504400250440000000251414760372376016626 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine ggamt_4(is,np,gvrho,vx,vc,wx,wc,dtdr,dtdgr2) use modmain implicit none ! arguments integer, intent(in) :: is,np real(8), intent(in) :: gvrho(np,3) real(8), intent(inout) :: vx(np),vc(np) real(8), intent(in) :: wx(np),wc(np) real(8), intent(in) :: dtdr(np),dtdgr2(np) ! local variables integer nr,nri,i ! automatic arrays real(8) grfmt(np,3),rfmt1(np),rfmt2(np),rfmt3(np) nr=nrmt(is) nri=nrmti(is) !------------------! ! exchange ! !------------------! vx(1:np)=vx(1:np)+wx(1:np)*dtdr(1:np) rfmt1(1:np)=wx(1:np)*dtdgr2(1:np) do i=1,3 rfmt2(1:np)=rfmt1(1:np)*gvrho(1:np,i) call rfsht(nr,nri,rfmt2,rfmt3) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt3,np,grfmt) call rbsht(nr,nri,grfmt(:,i),rfmt2) vx(1:np)=vx(1:np)-2.d0*rfmt2(1:np) end do !---------------------! ! correlation ! !---------------------! vc(1:np)=vc(1:np)+wc(1:np)*dtdr(1:np) rfmt1(1:np)=wc(1:np)*dtdgr2(1:np) do i=1,3 rfmt2(1:np)=rfmt1(1:np)*gvrho(1:np,i) call rfsht(nr,nri,rfmt2,rfmt3) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),rfmt3,np,grfmt) call rbsht(nr,nri,grfmt(:,i),rfmt2) vc(1:np)=vc(1:np)-2.d0*rfmt2(1:np) end do end subroutine elk-10.4.5/src/PaxHeaders/ggair_4.f900000644000000000000000000000013214760372376014074 xustar0030 mtime=1740764414.903362192 30 atime=1740764413.723356066 30 ctime=1740764414.903362192 elk-10.4.5/src/ggair_4.f900000644002504400250440000000255414760372376016624 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine ggair_4(gvrho,vx,vc,wx,wc,dtdr,dtdgr2) use modmain implicit none ! arguments real(8), intent(in) :: gvrho(ngtot,3) real(8), intent(inout) :: vx(ngtot),vc(ngtot) real(8), intent(in) :: wx(ngtot),wc(ngtot) real(8), intent(in) :: dtdr(ngtot),dtdgr2(ngtot) ! local variables integer ig,ifg,i ! allocatable arrays real(8), allocatable :: rfir1(:),rfir2(:) complex(8), allocatable :: zfft(:) allocate(rfir1(ngtot),rfir2(ngtot),zfft(nfgrz)) !------------------! ! exchange ! !------------------! vx(:)=vx(:)+wx(:)*dtdr(:) rfir1(:)=wx(:)*dtdgr2(:) do i=1,3 rfir2(:)=rfir1(:)*gvrho(:,i) call rzfftifc(3,ngridg,-1,rfir2,zfft) do ifg=1,nfgrz ig=igrzf(ifg) zfft(ifg)=vgc(i,ig)*zi*zfft(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft) vx(:)=vx(:)-2.d0*rfir2(:) end do !---------------------! ! correlation ! !---------------------! vc(:)=vc(:)+wc(:)*dtdr(:) rfir1(:)=wc(:)*dtdgr2(:) do i=1,3 rfir2(:)=rfir1(:)*gvrho(:,i) call rzfftifc(3,ngridg,-1,rfir2,zfft) do ifg=1,nfgrz ig=igrzf(ifg) zfft(ifg)=vgc(i,ig)*zi*zfft(ifg) end do call rzfftifc(3,ngridg,1,rfir2,zfft) vc(:)=vc(:)-2.d0*rfir2(:) end do deallocate(rfir1,rfir2,zfft) end subroutine elk-10.4.5/src/PaxHeaders/trzhmm.f900000644000000000000000000000013214760372376014101 xustar0030 mtime=1740764414.905362202 30 atime=1740764413.725356076 30 ctime=1740764414.905362202 elk-10.4.5/src/trzhmm.f900000644002504400250440000000201214760372376016616 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: trzhmm ! !INTERFACE: pure real(8) function trzhmm(n,a,b) ! !INPUT/OUTPUT PARAMETERS: ! n : order of matrix (in,integer) ! a : Hermitian matrix A (in,complex(n,n)) ! b : Hermitian matrix B (in,complex(n,n)) ! !DESCRIPTION: ! Calculates the trace of the product of two Hermitian matrices, $\tr(AB)$. ! Only the upper triangular parts of $A$ and $B$ are referenced. ! ! !REVISION HISTORY: ! Created December 2021 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: a(n,n),b(n,n) ! local variables integer i,j real(8) sm sm=0.d0 ! off-diagonal contribution (use upper triangular part) do j=1,n do i=1,j-1 sm=sm+dble(a(i,j)*conjg(b(i,j))) end do end do sm=sm*2.d0 ! diagonal contribution do i=1,n sm=sm+dble(a(i,i))*dble(b(i,i)) end do trzhmm=sm end function !EOC elk-10.4.5/src/PaxHeaders/rfmtinp.f900000644000000000000000000000013214760372376014237 xustar0030 mtime=1740764414.906362207 30 atime=1740764413.726356081 30 ctime=1740764414.906362207 elk-10.4.5/src/rfmtinp.f900000644002504400250440000000361114760372376016762 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2003-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rfmtinp ! !INTERFACE: pure real(8) function rfmtinp(nr,nri,wr,rfmt1,rfmt2) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! nr : number of radial mesh points (in,integer) ! nri : number of radial mesh points on the inner part of the muffin-tin ! (in,integer) ! wr : weights for integration on radial mesh (in,real(nr)) ! rfmt1 : first real function inside muffin-tin (in,real(*)) ! rfmt2 : second real function inside muffin-tin (in,real(*)) ! !DESCRIPTION: ! Calculates the inner product of two real functions in the muffin-tin. So ! given two real functions of the form ! $$ f({\bf r})=\sum_{l=0}^{l_{\rm max}}\sum_{m=-l}^{l}f_{lm}(r)R_{lm} ! (\hat{\bf r}) $$ ! where $R_{lm}$ are the real spherical harmonics, the function returns ! $$ I=\int\sum_{l=0}^{l_{\rm max}}\sum_{m=-l}^{l}f_{lm}^1(r)f_{lm}^2(r)r^2 ! dr\;. $$ ! ! !REVISION HISTORY: ! Created November 2003 (Sharma) !EOP !BOC implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) real(8), intent(in) :: rfmt1(*),rfmt2(*) ! local variables integer n,ir,i ! compute the dot-products for each radial point and integrate over r rfmtinp=0.d0 if (lmaxi == 1) then !$OMP SIMD PRIVATE(i) REDUCTION(+:rfmtinp) do ir=1,nri i=4*(ir-1)+1 rfmtinp=rfmtinp+wr(ir) & *(rfmt1(i)*rfmt2(i) & +rfmt1(i+1)*rfmt2(i+1) & +rfmt1(i+2)*rfmt2(i+2) & +rfmt1(i+3)*rfmt2(i+3)) end do i=4*nri+1 else i=1 n=lmmaxi-1 do ir=1,nri rfmtinp=rfmtinp+wr(ir)*dot_product(rfmt1(i:i+n),rfmt2(i:i+n)) i=i+lmmaxi end do end if n=lmmaxo-1 do ir=nri+1,nr rfmtinp=rfmtinp+wr(ir)*dot_product(rfmt1(i:i+n),rfmt2(i:i+n)) i=i+lmmaxo end do end function !EOC elk-10.4.5/src/PaxHeaders/findngkmax.f900000644000000000000000000000013214760372376014706 xustar0030 mtime=1740764414.907362212 30 atime=1740764413.728356091 30 ctime=1740764414.907362212 elk-10.4.5/src/findngkmax.f900000644002504400250440000000424214760372376017432 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2012 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: findngkmax ! !INTERFACE: pure subroutine findngkmax(nkpt,vkc,nspnfv,vqcss,ngv,vgc,gkmax,ngkmax) ! !INPUT/OUTPUT PARAMETERS: ! nkpt : number of k-points (in,integer) ! vkc : k-point vectors in Cartesian coordinates (in,real(3,nkpt)) ! nspnfv : number of first-variational spin components: 1 normal case, 2 for ! spin-spiral case (in,integer) ! vqcss : spin-spiral q-vector, not referenced if nspnfv=1 (in,integer) ! ngv : number of G-vectors (in,integer) ! vgc : G-vectors in Cartesian coordinates (in,real(3,ngv)) ! gkmax : maximum allowed |G+k| (in,real) ! ngkmax : maximum number of G+k-vectors over all k-points (out,integer) ! !DESCRIPTION: ! Determines the largest number of ${\bf G+k}$-vectors with length less than ! {\tt gkmax} over all the $k$-points. This variable is used for allocating ! arrays. ! ! !REVISION HISTORY: ! Created October 2004 (JKD) ! Modified, August 2012 (JKD) ! Removed modmain and added arguments, September 2012 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nkpt real(8), intent(in) :: vkc(3,nkpt) integer, intent(in) :: nspnfv real(8), intent(in) :: vqcss(3) integer, intent(in) :: ngv real(8), intent(in) :: vgc(3,ngv),gkmax integer, intent(out) :: ngkmax ! local variables integer ispn,ik,n,ig real(8) v1,v2,v3,w1,w2,w3,t0,t1 t0=gkmax**2+1.d-6 ngkmax=0 do ispn=1,nspnfv do ik=1,nkpt if (nspnfv == 2) then ! spin-spiral case if (ispn == 1) then v1=vkc(1,ik)+0.5d0*vqcss(1) v2=vkc(2,ik)+0.5d0*vqcss(2) v3=vkc(3,ik)+0.5d0*vqcss(3) else v1=vkc(1,ik)-0.5d0*vqcss(1) v2=vkc(2,ik)-0.5d0*vqcss(2) v3=vkc(3,ik)-0.5d0*vqcss(3) end if else v1=vkc(1,ik) v2=vkc(2,ik) v3=vkc(3,ik) end if n=0 do ig=1,ngv w1=vgc(1,ig)+v1 w2=vgc(2,ig)+v2 w3=vgc(3,ig)+v3 t1=w1**2+w2**2+w3**2 if (t1 < t0) n=n+1 end do ngkmax=max(ngkmax,n) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/potks.f900000644000000000000000000000013214760372376013720 xustar0030 mtime=1740764414.909362223 30 atime=1740764413.729356097 30 ctime=1740764414.909362223 elk-10.4.5/src/potks.f900000644002504400250440000000354214760372376016446 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: potks ! !INTERFACE: subroutine potks(txc) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! txc : .true. if the exchange-correlation energy density and potentials ! should be calculated (in,logical) ! !DESCRIPTION: ! Computes the Kohn-Sham effective potential by adding together the Coulomb ! and exchange-correlation potentials. Also computes the effective magnetic ! field. See routines {\tt potcoul} and {\tt potxc}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments logical, intent(in) :: txc ! local variables integer is,ias,np real(8) ts0,ts1 call timesec(ts0) ! compute the Coulomb potential call potcoul ! generate the kinetic energy density for meta-GGA if (any(xcgrad == [3,4,5])) call gentau ! compute the exchange-correlation potential and fields if (txc) call potxc(.true.,xctype,rhomt,rhoir,magmt,magir,taumt,tauir,exmt, & exir,ecmt,ecir,vxcmt,vxcir,bxcmt,bxcir,wxcmt,wxcir) ! optimised effective potential exchange potential if (xctype(1) < 0) call oepmain ! remove the source term of the exchange-correlation magnetic field if required if (spinpol.and.nosource) call projsbf ! trim the exchange-correlation potential for |G| > 2 gkmax call trimrfg(vxcir) ! effective potential from sum of Coulomb and exchange-correlation potentials do ias=1,natmtot is=idxis(ias) np=npmt(is) vsmt(1:np,ias)=vclmt(1:np,ias)+vxcmt(1:np,ias) end do vsir(1:ngtot)=vclir(1:ngtot)+vxcir(1:ngtot) ! multiply interstitial part by characteristic function and store on coarse grid call rfirftoc(vsir,vsirc) ! generate the effective magnetic fields call genbs call timesec(ts1) timepot=timepot+ts1-ts0 end subroutine !EOC elk-10.4.5/src/PaxHeaders/mtdmin.f900000644000000000000000000000013214760372376014050 xustar0030 mtime=1740764414.910362228 30 atime=1740764413.731356107 30 ctime=1740764414.910362228 elk-10.4.5/src/mtdmin.f900000644002504400250440000000337714760372376016604 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: mtdmin ! !INTERFACE: pure subroutine mtdmin(is,js,dmin) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! is, js : species numbers (out,integer) ! dmin : minimum distance between muffin-tin surfaces (out,real) ! !DESCRIPTION: ! Finds the atomic species pair for which the distance between the muffin-tin ! surfaces is a minimum. This distance may be negative if the muffin-tins ! overlap. ! ! !REVISION HISTORY: ! Created October 2011 (JKD) !EOP !BOC implicit none ! arguments integer, intent(out) :: is,js real(8), intent(out) :: dmin ! local variables integer i1,i2,i3,ks,ka,ls,la real(8) d2,d2m,r,r2,rm,dr,drm real(8) v1,v2,v3,w1,w2,w3 is=1 js=1 drm=1.d8 do i1=-1,1; do i2=-1,1; do i3=-1,1 v1=i1*avec(1,1)+i2*avec(1,2)+i3*avec(1,3) v2=i1*avec(2,1)+i2*avec(2,2)+i3*avec(2,3) v3=i1*avec(3,1)+i2*avec(3,2)+i3*avec(3,3) do ks=1,nspecies do ka=1,natoms(ks) w1=v1+atposc(1,ka,ks) w2=v2+atposc(2,ka,ks) w3=v3+atposc(3,ka,ks) do ls=1,nspecies r=rmt(ks)+rmt(ls) r2=r**2 do la=1,natoms(ls) if ((i1 /= 0).or.(i2 /= 0).or.(i3 /= 0).or. & (ks /= ls).or.(ka /= la)) then d2=(w1-atposc(1,la,ls))**2 & +(w2-atposc(2,la,ls))**2 & +(w3-atposc(3,la,ls))**2 dr=d2-r2 if (dr < drm-epslat) then is=ks js=ls rm=r d2m=d2 drm=dr end if end if end do end do end do end do end do; end do; end do dmin=sqrt(d2m)-rm end subroutine !EOC elk-10.4.5/src/PaxHeaders/rfcopy.f900000644000000000000000000000013214760372376014062 xustar0030 mtime=1740764414.911362233 30 atime=1740764413.733356117 30 ctime=1740764414.911362233 elk-10.4.5/src/rfcopy.f900000644002504400250440000000106114760372376016602 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine rfcopy(rfmt1,rfir1,rfmt2,rfir2) use modmain implicit none ! arguments real(8), intent(in) :: rfmt1(npmtmax,natmtot),rfir1(ngtot) real(8), intent(out) :: rfmt2(npmtmax,natmtot),rfir2(ngtot) ! local variables integer is,ias do ias=1,natmtot is=idxis(ias) rfmt2(1:npmt(is),ias)=rfmt1(1:npmt(is),ias) end do rfir2(1:ngtot)=rfir1(1:ngtot) end subroutine elk-10.4.5/src/PaxHeaders/rhomagv.f900000644000000000000000000000013214760372376014223 xustar0030 mtime=1740764414.912362238 30 atime=1740764413.734356123 30 ctime=1740764414.912362238 elk-10.4.5/src/rhomagv.f900000644002504400250440000000640214760372376016747 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhomagv use modmain use modmpi use modomp implicit none ! local variables integer ik,ispn,idm integer is,ias,n,nthd ! automatic arrays integer(omp_lock_kind) lock(natmtot) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:,:),evecsv(:,:) ! set the charge density and magnetisation to zero do ias=1,natmtot is=idxis(ias) rhomt(1:npcmt(is),ias)=0.d0 end do rhoir(1:ngtc)=0.d0 do idm=1,ndmag do ias=1,natmtot is=idxis(ias) magmt(1:npcmt(is),ias,idm)=0.d0 end do magir(1:ngtc,idm)=0.d0 end do ! initialise the OpenMP locks do ias=1,natmtot call omp_init_lock(lock(ias)) end do call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(apwalm,evecfv,evecsv,ispn) & !$OMP NUM_THREADS(nthd) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! find the matching coefficients do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! add to the density and magnetisation call rhomagk(ngk(:,ik),igkig(:,:,ik),lock,wkpt(ik),occsv(:,ik),apwalm, & evecfv,evecsv) end do !$OMP END DO deallocate(apwalm,evecfv,evecsv) !$OMP END PARALLEL call freethd(nthd) ! destroy the OpenMP locks do ias=1,natmtot call omp_destroy_lock(lock(ias)) end do ! convert muffin-tin density/magnetisation to spherical harmonics call rhomagsh call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP PRIVATE(idm) & !$OMP NUM_THREADS(nthd) !$OMP SECTION ! symmetrise the density call symrf(nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc,igrzfc,npmtmax,rhomt,& rhoir) ! convert the muffin-tin density from coarse to fine radial mesh call rfmtctof(rhomt) ! convert the interstitial density from coarse to fine grid call rfirctof(rhoir,rhoir) !$OMP SECTION if (spinpol) then ! symmetrise the magnetisation call symrvf(.true.,ncmag,nrcmt,nrcmti,npcmt,ngdgc,ngtc,ngvc,nfgrzc,igfc, & igrzfc,npmtmax,magmt,ngtot,magir) ! convert the muffin-tin magnetisation from coarse to fine radial mesh do idm=1,ndmag call rfmtctof(magmt(:,:,idm)) end do ! convert the interstitial magnetisation from coarse to fine grid do idm=1,ndmag call rfirctof(magir(:,idm),magir(:,idm)) end do end if !$OMP END PARALLEL SECTIONS call freethd(nthd) ! add densities from each process and redistribute if (np_mpi > 1) then n=npmtmax*natmtot call mpi_allreduce(mpi_in_place,rhomt,n,mpi_double_precision,mpi_sum,mpicom, & ierror) call mpi_allreduce(mpi_in_place,rhoir,ngtot,mpi_double_precision,mpi_sum, & mpicom,ierror) if (spinpol) then n=n*ndmag call mpi_allreduce(mpi_in_place,magmt,n,mpi_double_precision,mpi_sum, & mpicom,ierror) n=ngtot*ndmag call mpi_allreduce(mpi_in_place,magir,n,mpi_double_precision,mpi_sum, & mpicom,ierror) end if end if end subroutine elk-10.4.5/src/PaxHeaders/eveqn.f900000644000000000000000000000013214760372376013676 xustar0030 mtime=1740764414.914362249 30 atime=1740764413.736356133 30 ctime=1740764414.914362249 elk-10.4.5/src/eveqn.f900000644002504400250440000000416514760372376016426 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: eveqn ! !INTERFACE: subroutine eveqn(ik,evalfv,evecfv,evecsv) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ik : k-point number (in,integer) ! evalfv : first-variational eigenvalues (out,real(nstfv)) ! evecfv : first-variational eigenvectors (out,complex(nmatmax,nstfv)) ! evecsv : second-variational eigenvectors (out,complex(nstsv,nstsv)) ! !DESCRIPTION: ! Solves the first- and second-variational eigenvalue equations. See routines ! {\tt match}, {\tt eveqnfv}, {\tt eveqnss} and {\tt eveqnsv}. ! ! !REVISION HISTORY: ! Created March 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ik real(8), intent(out) :: evalfv(nstfv,nspnfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv,nspnfv),evecsv(nstsv,nstsv) ! local variables integer jspn ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) ! loop over first-variational spins (nspnfv=2 for spin-spirals only) do jspn=1,nspnfv ! find the matching coefficients call match(ngk(jspn,ik),vgkc(:,:,jspn,ik),gkc(:,jspn,ik), & sfacgk(:,:,jspn,ik),apwalm(:,:,:,:,jspn)) ! solve the first-variational eigenvalue equation if (tefvit) then ! iteratively call eveqnit(nmat(jspn,ik),ngk(jspn,ik),igkig(:,jspn,ik),vkl(:,ik), & vgkl(:,:,jspn,ik),vgkc(:,:,jspn,ik),apwalm(:,:,:,:,jspn),evalfv(:,jspn), & evecfv(:,:,jspn)) else ! directly call eveqnfv(nmat(jspn,ik),ngk(jspn,ik),igkig(:,jspn,ik),vkc(:,ik), & vgkc(:,:,jspn,ik),apwalm(:,:,:,:,jspn),evalfv(:,jspn),evecfv(:,:,jspn)) end if end do if (spinsprl) then ! solve the spin-spiral second-variational eigenvalue equation call eveqnss(ngk(:,ik),igkig(:,:,ik),apwalm,evalfv,evecfv,evalsv(:,ik),evecsv) else ! solve the second-variational eigenvalue equation call eveqnsv(ngk(1,ik),igkig(:,1,ik),vgkc(:,:,1,ik),apwalm,evalfv,evecfv, & evalsv(:,ik),evecsv) end if deallocate(apwalm) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genffacgp.f900000644000000000000000000000013214760372376014500 xustar0030 mtime=1740764414.915362254 30 atime=1740764413.737356138 30 ctime=1740764414.915362254 elk-10.4.5/src/genffacgp.f900000644002504400250440000000224014760372376017220 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genffacgp ! !INTERFACE: pure subroutine genffacgp(ngp,gpc,ld,ffacgp) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer) ! gpc : length of G+p-vectors (in,real(ngp)) ! ld : leading dimension (in,integer) ! ffacgp : form factors (out,real(ld,nspecies)) ! !DESCRIPTION: ! Generates the form factors used to determine the smooth characteristic ! function. See {\tt gencfun} for details. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp real(8), intent(in) :: gpc(ngp) integer, intent(in) :: ld real(8), intent(out) :: ffacgp(ld,nspecies) ! local variables integer is,ig real(8) r,t0,t1 t0=fourpi/omega do is=1,nspecies r=rmt(is) do ig=1,ngp if (gpc(ig) > epslat) then t1=gpc(ig)*r ffacgp(ig,is)=t0*(sin(t1)-t1*cos(t1))/(gpc(ig)**3) else ffacgp(ig,is)=(t0/3.d0)*(r**3) end if end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/unitary.f900000644000000000000000000000013214760372376014253 xustar0030 mtime=1740764414.916362259 30 atime=1740764413.739356149 30 ctime=1740764414.916362259 elk-10.4.5/src/unitary.f900000644002504400250440000000274714760372376017007 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: unitary ! !INTERFACE: subroutine unitary(n,a) ! !INPUT/OUTPUT PARAMETERS: ! n : order of matrix (in,integer) ! a : complex square matrix (inout,complex(n,n)) ! !DESCRIPTION: ! Finds the closest unitary matrix (in terms of the Frobenius norm) to a ! given matrix $A$. Let $U\Sigma V^{\dag}$ be the singular value ! decomposition of $A$. Then it can be shown that $UV^{\dag}$ is the closest ! unitary matrix to $A$. The input matrix is overwritten by this matrix. ! ! !REVISION HISTORY: ! Created January 2020 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n complex(8), intent(inout) :: a(n,n) ! local variables integer info complex(8), parameter :: zzero=(0.d0,0.d0),zone=(1.d0,0.d0) ! automatic arrays real(8) s(n),rwork(5*n) complex(8) work(3*n) ! allocatable arrays complex(8), allocatable :: u(:,:),vt(:,:) ! perform singular value decomposition on matrix allocate(u(n,n),vt(n,n)) call zgesvd('A','A',n,n,a,n,s,u,n,vt,n,work,3*n,rwork,info) if (info /= 0) then write(*,*) write(*,'("Error(unitary): singular value decomposition failed")') write(*,'(" ZGESVD returned INFO = ",I8)') info write(*,*) stop end if ! multiply the two unitary matrices together and store in the input matrix call zgemm('N','N',n,n,n,zone,u,n,vt,n,zzero,a,n) deallocate(u,vt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/zmdet.f900000644000000000000000000000013214760372376013703 xustar0030 mtime=1740764414.917362264 30 atime=1740764413.740356154 30 ctime=1740764414.917362264 elk-10.4.5/src/zmdet.f900000644002504400250440000000244414760372376016431 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zmdet ! !INTERFACE: complex(8) function zmdet(n,a) ! !INPUT/OUTPUT PARAMETERS: ! n : order of matrix (in,integer) ! a : complex square matrix (inout,complex(n,n)) ! !DESCRIPTION: ! Calculates the determinant of a complex matrix $A$ by using its $LU$ ! decomposition with partial pivoting. Let $A=PLU$ where $P$ is the ! permutation matrix corresponding to row interchanges, then ! \begin{align*} ! |A|&=|P||L||U| \\ ! &=(-1)^p\prod_{i=1}^n U_{ii}, ! \end{align*} ! where $p$ is the number of interchanges. Note that the input matrix is ! destroyed on exit. ! ! !REVISION HISTORY: ! Created January 2020 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n complex(8), intent(inout) :: a(n,n) ! local variables integer i,m,info ! automatic arrays integer ipiv(n) ! perform an LU factorisation of the input matrix call zgetrf(n,n,a,n,ipiv,info) ! multiply diagonal elements of U together zmdet=a(1,1) do i=2,n zmdet=zmdet*a(i,i) end do ! determine the sign from the number of row interchanges m=1 do i=1,n if (ipiv(i) /= i) m=-m end do if (m == -1) zmdet=-zmdet end function !EOC elk-10.4.5/src/PaxHeaders/rfmtftoc.f900000644000000000000000000000013214760372376014404 xustar0030 mtime=1740764414.919362275 30 atime=1740764413.742356164 30 ctime=1740764414.919362275 elk-10.4.5/src/rfmtftoc.f900000644002504400250440000000122714760372376017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine rfmtftoc(nrc,nrci,rfmt,rfcmt) use modmain implicit none ! arguments integer, intent(in) :: nrc,nrci real(8), intent(in) :: rfmt(*) real(8), intent(out) :: rfcmt(*) ! local variables integer irc,i,j,m,n i=1 j=1 m=lmmaxi*lradstp n=lmmaxi-1 do irc=1,nrci rfcmt(i:i+n)=rfmt(j:j+n) i=i+lmmaxi j=j+m end do j=j+(lradstp-1)*(lmmaxo-lmmaxi) m=lmmaxo*lradstp n=lmmaxo-1 do irc=nrci+1,nrc rfcmt(i:i+n)=rfmt(j:j+n) i=i+lmmaxo j=j+m end do end subroutine elk-10.4.5/src/PaxHeaders/zminv.f900000644000000000000000000000013014760372376013721 xustar0029 mtime=1740764414.92036228 30 atime=1740764413.743356169 29 ctime=1740764414.92036228 elk-10.4.5/src/zminv.f900000644002504400250440000000170014760372376016443 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zminv(n,a) use modomp implicit none ! arguments integer, intent(in) :: n complex(8), intent(inout) :: a(n,n) ! local variables integer info,nthd,nts ! automatic arrays integer ipiv(n) complex(8) work(n) ! enable MKL parallelism call holdthd(maxthdmkl,nthd) nts=mkl_set_num_threads_local(nthd) call zgetrf(n,n,a,n,ipiv,info) if (info /= 0) then write(*,*) write(*,'("Error(zminv): unable to invert matrix")') write(*,'(" ZGETRF returned INFO = ",I8)') info write(*,*) stop end if call zgetri(n,a,n,ipiv,work,n,info) if (info /= 0) then write(*,*) write(*,'("Error(zminv): unable to invert matrix")') write(*,'(" ZGETRI returned INFO = ",I8)') info write(*,*) stop end if nts=mkl_set_num_threads_local(0) call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/symrf.f900000644000000000000000000000013114760372376013717 xustar0030 mtime=1740764414.921362285 29 atime=1740764413.74535618 30 ctime=1740764414.921362285 elk-10.4.5/src/symrf.f900000644002504400250440000000447414760372376016453 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: symrf ! !INTERFACE: subroutine symrf(nrmt_,nrmti_,npmt_,ngridg_,ngtot_,ngvec_,nfgrz_,igfft_,igrzf_,& ld,rfmt,rfir) ! !USES: use modmain use modomp ! !INPUT/OUTPUT PARAMETERS: ! nrmt_ : number of radial points for each species (in,integer(nspecies)) ! nrmti_ : number of radial points on the inner part (in,integer(nspecies)) ! npmt_ : total number of points in each muffin-tin (in,integer(nspecies)) ! ngridg_ : G-vector grid sizes (in,integer(3)) ! ngtot_ : total number of G-vectors (in,integer) ! ngvec_ : number of G-vectors within cut-off (in,integer) ! nfgrz_ : number of FFT elements for real-complex transforms (in,integer) ! igfft_ : map from G-vector index to FFT array (in,integer(ngvec_)) ! igrzf_ : map from real-complex FFT index to G-point index ! (in,integer(nfgrz_) ! ld : leading dimension (in,integer) ! rfmt : real muffin-tin function (inout,real(ld,natmtot)) ! rfir : real intersitial function (inout,real(ngtot_)) ! !DESCRIPTION: ! Symmetrises a real scalar function defined over the entire unit cell using ! the full set of crystal symmetries. In the muffin-tin of a particular atom ! the spherical harmonic coefficients of every equivlent atom are rotated and ! averaged. The interstitial part of the function is first Fourier transformed ! to $G$-space, and then averaged over each symmetry by rotating the Fourier ! coefficients and multiplying them by a phase factor corresponding to the ! symmetry translation. ! ! !REVISION HISTORY: ! Created May 2007 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies),npmt_(nspecies) integer, intent(in) :: ngridg_(3),ngtot_,ngvec_,nfgrz_ integer, intent(in) :: igfft_(ngvec_),igrzf_(nfgrz_),ld real(8), intent(inout) :: rfmt(ld,natmtot),rfir(ngtot_) ! local variables integer nthd call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP SECTION call symrfmt(nrmt_,nrmti_,npmt_,ld,rfmt) !$OMP SECTION call symrfir(ngridg_,ngtot_,ngvec_,nfgrz_,igfft_,igrzf_,rfir) !$OMP END PARALLEL SECTIONS call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genvmat.f900000644000000000000000000000013014760372376014217 xustar0029 mtime=1740764414.92236229 30 atime=1740764413.746356185 29 ctime=1740764414.92236229 elk-10.4.5/src/genvmat.f900000644002504400250440000000527214760372376016751 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genvmat(vmt,vir,vmat) ! generates potential matrix elements for all states and k-points use modmain use modmpi use modomp implicit none ! arguments real(8), intent(in) :: vmt(npmtmax,natmtot),vir(ngtot) complex(8), intent(out) :: vmat(nstsv,nstsv,nkpt) ! local variables integer ik,ispn integer is,ias,nrc,nrci integer n,lp,nthd ! automatic arrays real(8) vmtc(npcmtmax,natmtot),virc(ngtc) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:,:),evecfv(:,:),evecsv(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:) call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is,nrc,nrci) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) ! convert muffin-tin potential to a coarse radial mesh call rfmtftoc(nrc,nrci,vmt(:,ias),vmtc(:,ias)) ! convert potential to spherical coordinates call rbshtip(nrc,nrci,vmtc(:,ias)) ! multiply by the radial integration weights call rfcmtwr(nrc,nrci,wr2cmt(:,is),vmtc(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! multiply by characteristic function and convert to coarse grid call rfirftoc(vir,virc) ! loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(apwalm,evecfv,evecsv) & !$OMP PRIVATE(wfmt,wfgk,ispn) & !$OMP NUM_THREADS(nthd) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfgk(ngkmax,nspinor,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! find the matching coefficients do ispn=1,nspnfv call match(ngk(ispn,ik),vgkc(:,:,ispn,ik),gkc(:,ispn,ik), & sfacgk(:,:,ispn,ik),apwalm(:,:,:,:,ispn)) end do ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! calculate the wavefunctions for all states of the input k-point call genwfsv_sp(.false.,.true.,nstsv,[0],ngridg,igfft,ngk(:,ik), & igkig(:,:,ik),apwalm,evecfv,evecsv,wfmt,ngkmax,wfgk) call genvmatk(vmtc,virc,ngk(:,ik),igkig(:,:,ik),wfmt,ngkmax,wfgk,vmat(:,:,ik)) end do !$OMP END DO deallocate(apwalm,evecfv,evecsv,wfmt,wfgk) !$OMP END PARALLEL call freethd(nthd) ! broadcast matrix elements to every process if (np_mpi > 1) then n=nstsv*nstsv do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(vmat(:,:,ik),n,mpi_double_complex,lp,mpicom,ierror) end do end if end subroutine elk-10.4.5/src/PaxHeaders/writeeval.f900000644000000000000000000000013214760372376014562 xustar0030 mtime=1740764414.924362301 30 atime=1740764413.748356195 30 ctime=1740764414.924362301 elk-10.4.5/src/writeeval.f900000644002504400250440000000264114760372376017307 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writeeval ! !INTERFACE: subroutine writeeval ! !USES: use modmain ! !DESCRIPTION: ! Outputs the second-variational eigenvalues and occupation numbers to the ! file {\tt EIGVAL.OUT}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) !EOP !BOC implicit none ! local variables integer ik,ist,is,ia,ias ! write out the valence eigenvalues open(50,file='EIGVAL'//trim(filext),form='FORMATTED') write(50,'(I6," : nkpt")') nkpt write(50,'(I6," : nstsv")') nstsv do ik=1,nkpt write(50,*) write(50,'(I6,3G18.10," : k-point, vkl")') ik,vkl(:,ik) write(50,'(" (state, eigenvalue and occupancy below)")') do ist=1,nstsv write(50,'(I6,2G18.10)') ist,evalsv(ist,ik),occsv(ist,ik) end do write(50,*) end do close(50) ! write out the core eigenvalues open(50,file='EVALCORE'//trim(filext),form='FORMATTED') do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia do ist=1,nstsp(is) if (spcore(ist,is)) then write(50,'(" n = ",I2,", l = ",I2,", k = ",I2," : ",G18.10)') & nsp(ist,is),lsp(ist,is),ksp(ist,is),evalcr(ist,ias) end if end do end do end do close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/mixerifc.f900000644000000000000000000000013214760372376014366 xustar0030 mtime=1740764414.925362306 30 atime=1740764413.749356201 30 ctime=1740764414.925362306 elk-10.4.5/src/mixerifc.f900000644002504400250440000000303314760372376017107 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine mixerifc(mtype,n,v,dv,nwork,work) use modmain implicit none ! arguments integer, intent(in) :: mtype,n real(8), intent(inout) :: v(n) real(8), intent(out) :: dv integer, intent(inout) :: nwork real(8), intent(inout) :: work(*) select case(mtype) case(0) ! linear mixing if (nwork < 1) then nwork=n return end if call mixlinear(iscl,amixpm(1),n,v,work,dv) case(1) ! adaptive linear mixing if (nwork < 1) then nwork=3*n return end if call mixadapt(iscl,amixpm(1),amixpm(2),n,v,work,work(n+1),work(2*n+1),dv) case(3) ! Broyden mixing if (nwork < 1) then nwork=(4+2*mixsdb)*n+mixsdb**2 return end if call mixbroyden(iscl,n,mixsdb,broydpm(1),broydpm(2),v,work,work(2*n+1), & work(4*n+1),work((4+mixsdb)*n+1),work((4+2*mixsdb)*n+1),dv) case default write(*,*) write(*,'("Error(mixerifc): mtype not defined : ",I8)') mtype write(*,*) stop end select end subroutine subroutine getmixdata(mtype,mixdescr) implicit none ! arguments integer, intent(in) :: mtype character(*), intent(out) :: mixdescr select case(mtype) case(0) mixdescr='Linear mixing' case(1) mixdescr='Adaptive linear mixing' case(3) mixdescr='Broyden mixing, J. Phys. A: Math. Gen. 17, L317 (1984)' case default write(*,*) write(*,'("Error(getmixdata): mixtype not defined : ",I8)') mtype write(*,*) stop end select end subroutine elk-10.4.5/src/PaxHeaders/splinew.f900000644000000000000000000000013214760372376014241 xustar0030 mtime=1740764414.926362311 30 atime=1740764413.751356211 30 ctime=1740764414.926362311 elk-10.4.5/src/splinew.f900000644002504400250440000000267214760372376016772 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine splinew(n,wc,f,cf) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wc(4,3,n),f(n) real(8), intent(out) :: cf(3,n) ! local variables integer i real(8) f1,f2,f3,f4 f1=f(1); f2=f(2); f3=f(3); f4=f(4) cf(1,1)=wc(1,1,1)*f1+wc(2,1,1)*f2+wc(3,1,1)*f3+wc(4,1,1)*f4 cf(2,1)=wc(1,2,1)*f1+wc(2,2,1)*f2+wc(3,2,1)*f3+wc(4,2,1)*f4 cf(3,1)=wc(1,3,1)*f1+wc(2,3,1)*f2+wc(3,3,1)*f3+wc(4,3,1)*f4 cf(1,2)=wc(1,1,2)*f1+wc(2,1,2)*f2+wc(3,1,2)*f3+wc(4,1,2)*f4 cf(2,2)=wc(1,2,2)*f1+wc(2,2,2)*f2+wc(3,2,2)*f3+wc(4,2,2)*f4 cf(3,2)=wc(1,3,2)*f1+wc(2,3,2)*f2+wc(3,3,2)*f3+wc(4,3,2)*f4 !$OMP SIMD LASTPRIVATE(f1,f2,f3,f4) SIMDLEN(8) do i=3,n-2 f1=f(i-1); f2=f(i); f3=f(i+1); f4=f(i+2) cf(1,i)=wc(1,1,i)*f1+wc(2,1,i)*f2+wc(3,1,i)*f3+wc(4,1,i)*f4 cf(2,i)=wc(1,2,i)*f1+wc(2,2,i)*f2+wc(3,2,i)*f3+wc(4,2,i)*f4 cf(3,i)=wc(1,3,i)*f1+wc(2,3,i)*f2+wc(3,3,i)*f3+wc(4,3,i)*f4 end do i=n-1 cf(1,i)=wc(1,1,i)*f1+wc(2,1,i)*f2+wc(3,1,i)*f3+wc(4,1,i)*f4 cf(2,i)=wc(1,2,i)*f1+wc(2,2,i)*f2+wc(3,2,i)*f3+wc(4,2,i)*f4 cf(3,i)=wc(1,3,i)*f1+wc(2,3,i)*f2+wc(3,3,i)*f3+wc(4,3,i)*f4 cf(1,n)=wc(1,1,n)*f1+wc(2,1,n)*f2+wc(3,1,n)*f3+wc(4,1,n)*f4 cf(2,n)=wc(1,2,n)*f1+wc(2,2,n)*f2+wc(3,2,n)*f3+wc(4,2,n)*f4 cf(3,n)=wc(1,3,n)*f1+wc(2,3,n)*f2+wc(3,3,n)*f3+wc(4,3,n)*f4 end subroutine elk-10.4.5/src/PaxHeaders/nfftifc.f900000644000000000000000000000013214760372376014177 xustar0030 mtime=1740764414.928362321 30 atime=1740764413.753356221 30 ctime=1740764414.928362321 elk-10.4.5/src/nfftifc.f900000644002504400250440000000277314760372376016732 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: nfftifc ! !INTERFACE: subroutine nfftifc(np,nd,n) ! !INPUT/OUTPUT PARAMETERS: ! np : number of allowed primes (in,integer) ! nd : number of dimensions (in,integer) ! n : required/available grid size (inout,integer(nd)) ! !DESCRIPTION: ! Interface to the grid requirements of the fast Fourier transform routine. ! Most routines restrict $n$ to specific prime factorisations. This routine ! returns the next largest grid size allowed by the FFT routine. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: np,nd integer, intent(inout) :: n(nd) ! local variables integer i,j,l integer, parameter :: p(10)=[2,3,5,7,11,13,17,19,23,29] if ((np < 1).or.(np > 10)) then write(*,*) write(*,'("Error(nfftifc): np out of range : ",I8)') np write(*,*) stop end if if (nd < 1) then write(*,*) write(*,'("Error(nfftifc): nd < 1 : ",I8)') nd write(*,*) stop end if ! loop over dimensions do l=1,nd if (n(l) < 1) then write(*,*) write(*,'("Error(nfftifc): n < 1 : ",I8)') n(l) write(*,'(" for dimension : ",I4)') l write(*,*) stop end if do i=n(l) do j=1,np do while (mod(i,p(j)) == 0) i=i/p(j) end do end do if (i == 1) exit n(l)=n(l)+1 end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/batchdv.f900000644000000000000000000000013214760372376014173 xustar0030 mtime=1740764414.929362327 30 atime=1740764413.754356226 30 ctime=1740764414.929362327 elk-10.4.5/src/batchdv.f900000644002504400250440000000515314760372376016721 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine batchdv use modmain use moddftu use modvars use modmpi implicit none ! no increment for first task if (itask <= 1) return ! only increment for ground-state tasks if (all(task /= [0,1,2,3])) return ! increment selected variables if (any(dngridk(:) /= 0)) then ngridk(:)=ngridk(:)+dngridk(:) if (mp_mpi) write(*,'("Info(batchdv): incremented ngridk")') end if if (dlmaxapw /= 0) then lmaxapw=lmaxapw+dlmaxapw if (mp_mpi) write(*,'("Info(batchdv): incremented lmaxapw")') end if if (dlmaxo /= 0) then lmaxo=lmaxo+dlmaxo if (mp_mpi) write(*,'("Info(batchdv): incremented lmaxo")') end if if (any(davec(:,:) /= 0.d0)) then avec(:,:)=avec(:,:)+davec(:,:) if (mp_mpi) write(*,'("Info(batchdv): incremented avec")') end if if (any(datposl(:,:,:) /= 0.d0)) then atposl(:,:,:)=atposl(:,:,:)+datposl(:,:,:) if (mp_mpi) write(*,'("Info(batchdv): incremented atposl")') end if if (drgkmax /= 0.d0) then rgkmax=rgkmax+drgkmax if (mp_mpi) write(*,'("Info(batchdv): incremented rgkmax")') end if if (dgmaxvr /= 0.d0) then gmaxvr=gmaxvr+dgmaxvr if (mp_mpi) write(*,'("Info(batchdv): incremented gmaxvr")') end if if (dnempty0 /= 0.d0) then nempty0=nempty0+dnempty0 if (mp_mpi) write(*,'("Info(batchdv): incremented nempty")') end if if (dchgexs /= 0.d0) then chgexs=chgexs+dchgexs if (mp_mpi) write(*,'("Info(batchdv): incremented chgexs")') end if if (dsxcscf /= 0.d0) then sxcscf=sxcscf+dsxcscf if (mp_mpi) write(*,'("Info(batchdv): incremented sxcscf")') end if if (dnrmtscf /= 0.d0) then nrmtscf=nrmtscf+dnrmtscf if (mp_mpi) write(*,'("Info(batchdv): incremented nrmtscf")') end if if (any(dudufix(:) /= 0.d0)) then udufix(:)=udufix(:)+dudufix(:) if (mp_mpi) write(*,'("Info(batchdv): incremented udufix")') end if if (any(dmomfix(:) /= 0.d0)) then momfix(:)=momfix(:)+dmomfix(:) if (mp_mpi) write(*,'("Info(batchdv): incremented momfix")') end if if (any(dbfieldc0(:) /= 0.d0)) then bfieldc0(:)=bfieldc0(:)+dbfieldc0(:) if (mp_mpi) write(*,'("Info(batchdv): incremented dbfieldc0")') end if if (any(dvqlss(:) /= 0.d0)) then vqlss(:)=vqlss(:)+dvqlss(:) if (mp_mpi) write(*,'("Info(batchdv): incremented vqlss")') end if if (any(dafieldc(:) /= 0.d0)) then afieldc(:)=afieldc(:)+dafieldc(:) if (mp_mpi) write(*,'("Info(batchdv): incremented afieldc")') end if if (any(dafspc(:,:) /= 0.d0)) then afspc(:,:)=afspc(:,:)+dafspc(:,:) if (mp_mpi) write(*,'("Info(batchdv): incremented afspc")') end if end subroutine elk-10.4.5/src/PaxHeaders/readevalsv.f900000644000000000000000000000013214760372376014714 xustar0030 mtime=1740764414.930362332 30 atime=1740764413.756356237 30 ctime=1740764414.930362332 elk-10.4.5/src/readevalsv.f900000644002504400250440000000064714760372376017445 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readevalsv use modmain implicit none ! local variables integer ik ! get the second-variational eigenvalues from file for all k-points do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) end do end subroutine elk-10.4.5/src/PaxHeaders/readoccsv.f900000644000000000000000000000013214760372376014531 xustar0030 mtime=1740764414.931362337 30 atime=1740764413.757356242 30 ctime=1740764414.931362337 elk-10.4.5/src/readoccsv.f900000644002504400250440000000063014760372376017252 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readoccsv use modmain implicit none ! local variables integer ik ! get the occupation numbers from file for all k-points do ik=1,nkpt call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do end subroutine elk-10.4.5/src/PaxHeaders/z2mm.f900000644000000000000000000000013214760372376013445 xustar0030 mtime=1740764414.933362347 30 atime=1740764413.759356252 30 ctime=1740764414.933362347 elk-10.4.5/src/z2mm.f900000644002504400250440000000155314760372376016173 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: z2mm ! !INTERFACE: pure subroutine z2mm(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,complex(2,2)) ! b : input matrix 2 (in,complex(2,2)) ! c : output matrix (out,complex(2,2)) ! !DESCRIPTION: ! Multiplies two complex $2\times 2$ matrices. Note that the output matrix ! cannot be one of the input matrices. ! ! !REVISION HISTORY: ! Created October 2007 (JKD) !EOP !BOC implicit none ! arguments complex(8), intent(in) :: a(2,2),b(2,2) complex(8), intent(out) :: c(2,2) c(1,1)=a(1,1)*b(1,1)+a(1,2)*b(2,1) c(2,1)=a(2,1)*b(1,1)+a(2,2)*b(2,1) c(1,2)=a(1,1)*b(1,2)+a(1,2)*b(2,2) c(2,2)=a(2,1)*b(1,2)+a(2,2)*b(2,2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/z2mctm.f900000644000000000000000000000013214760372376013774 xustar0030 mtime=1740764414.934362353 30 atime=1740764413.761356263 30 ctime=1740764414.934362353 elk-10.4.5/src/z2mctm.f900000644002504400250440000000171514760372376016522 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: z2mctm ! !INTERFACE: pure subroutine z2mctm(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,complex(2,2)) ! b : input matrix 2 (in,complex(2,2)) ! c : output matrix (out,complex(2,2)) ! !DESCRIPTION: ! Multiplies the conjugate transpose of one complex $2\times 2$ matrix with ! another. Note that the output matrix cannot be one of the input matrices. ! ! !REVISION HISTORY: ! Created October 2007 (JKD) !EOP !BOC implicit none ! arguments complex(8), intent(in) :: a(2,2),b(2,2) complex(8), intent(out) :: c(2,2) c(1,1)=conjg(a(1,1))*b(1,1)+conjg(a(2,1))*b(2,1) c(2,1)=conjg(a(1,2))*b(1,1)+conjg(a(2,2))*b(2,1) c(1,2)=conjg(a(1,1))*b(1,2)+conjg(a(2,1))*b(2,2) c(2,2)=conjg(a(1,2))*b(1,2)+conjg(a(2,2))*b(2,2) end subroutine !EOC elk-10.4.5/src/PaxHeaders/z2mmct.f900000644000000000000000000000013214760372376013774 xustar0030 mtime=1740764414.935362358 30 atime=1740764413.762356268 30 ctime=1740764414.935362358 elk-10.4.5/src/z2mmct.f900000644002504400250440000000170314760372376016517 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: z2mmct ! !INTERFACE: pure subroutine z2mmct(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,complex(2,2)) ! b : input matrix 2 (in,complex(2,2)) ! c : output matrix (out,complex(2,2)) ! !DESCRIPTION: ! Multiplies a $2\times 2$ matrix with the conjugate transpose of another. ! Note that the output matrix cannot be one of the input matrices. ! ! !REVISION HISTORY: ! Created October 2007 (JKD) !EOP !BOC implicit none ! arguments complex(8), intent(in) :: a(2,2),b(2,2) complex(8), intent(out) :: c(2,2) c(1,1)=a(1,1)*conjg(b(1,1))+a(1,2)*conjg(b(1,2)) c(2,1)=a(2,1)*conjg(b(1,1))+a(2,2)*conjg(b(1,2)) c(1,2)=a(1,1)*conjg(b(2,1))+a(1,2)*conjg(b(2,2)) c(2,2)=a(2,1)*conjg(b(2,1))+a(2,2)*conjg(b(2,2)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/zmmabu.f900000644000000000000000000000013214760372376014053 xustar0030 mtime=1740764414.936362363 30 atime=1740764413.764356278 30 ctime=1740764414.936362363 elk-10.4.5/src/zmmabu.f900000644002504400250440000000146314760372376016601 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zmmabu(l,n,a,b,ld,c) use modomp implicit none ! arguments integer, intent(in) :: l,n ! pass in complex arrays as real real(8), intent(in) :: a(2*l,n),b(2*l,n) integer, intent(in) :: ld complex(8), intent(inout) :: c(ld,*) ! local variables integer i,j,nthd ! external functions complex(8), external :: zdotc call holdthd(n,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,n do i=1,j-1 c(i,j)=c(i,j)+zdotc(l,a(1,i),1,b(1,j),1) end do c(j,j)=c(j,j)+dot_product(a(:,j),b(:,j)) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/zmmab.f900000644000000000000000000000013214760372376013666 xustar0030 mtime=1740764414.938362373 30 atime=1740764413.765356284 30 ctime=1740764414.938362373 elk-10.4.5/src/zmmab.f900000644002504400250440000000134714760372376016415 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zmmab(l,m,n,a,b,ld,c) use modomp implicit none ! arguments integer, intent(in) :: l,m,n complex(8), intent(in) :: a(l,m),b(l,n) integer, intent(in) :: ld complex(8), intent(inout) :: c(ld,*) ! local variables integer i,j,nthd ! external functions complex(8), external :: zdotc call holdthd(n,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,n do i=1,m c(i,j)=c(i,j)+zdotc(l,a(1,i),1,b(1,j),1) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/rzmmabu.f900000644000000000000000000000013214760372376014235 xustar0030 mtime=1740764414.939362379 30 atime=1740764413.767356294 30 ctime=1740764414.939362379 elk-10.4.5/src/rzmmabu.f900000644002504400250440000000130414760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rzmmabu(l,n,a,b,ld,c) use modomp implicit none ! arguments integer, intent(in) :: l,n ! pass in complex arrays as real real(8), intent(in) :: a(2*l,n),b(2*l,n) integer, intent(in) :: ld complex(8), intent(inout) :: c(ld,*) ! local variables integer i,j,nthd call holdthd(n,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,n do i=1,j c(i,j)=c(i,j)+dot_product(a(:,i),b(:,j)) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/rzmmaau.f900000644000000000000000000000013214760372376014234 xustar0030 mtime=1740764414.940362384 30 atime=1740764413.768356299 30 ctime=1740764414.940362384 elk-10.4.5/src/rzmmaau.f900000644002504400250440000000127014760372376016756 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rzmmaau(l,n,a,ld,c) use modomp implicit none ! arguments integer, intent(in) :: l,n ! pass in complex array as real real(8), intent(in) :: a(2*l,n) integer, intent(in) :: ld complex(8), intent(inout) :: c(ld,*) ! local variables integer i,j,nthd call holdthd(n,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,n do i=1,j c(i,j)=c(i,j)+dot_product(a(:,i),a(:,j)) end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/zmmaau.f900000644000000000000000000000013114760372376014051 xustar0030 mtime=1740764414.941362389 29 atime=1740764413.77035631 30 ctime=1740764414.941362389 elk-10.4.5/src/zmmaau.f900000644002504400250440000000144714760372376016602 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zmmaau(l,n,a,ld,c) use modomp implicit none ! arguments integer, intent(in) :: l,n ! pass in complex array as real real(8), intent(in) :: a(2*l,n) integer, intent(in) :: ld complex(8), intent(inout) :: c(ld,*) ! local variables integer i,j,nthd ! external functions complex(8), external :: zdotc call holdthd(n,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do j=1,n do i=1,j-1 c(i,j)=c(i,j)+zdotc(l,a(1,i),1,a(1,j),1) end do c(j,j)=c(j,j)+dot_product(a(:,j),a(:,j)) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/moldyn.f900000644000000000000000000000013214760372376014062 xustar0030 mtime=1740764414.942362394 30 atime=1740764413.771356315 30 ctime=1740764414.942362394 elk-10.4.5/src/moldyn.f900000644002504400250440000000526514760372376016614 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine moldyn use modmain use modtddft use modmpi use modomp use moddelf implicit none ! local variables integer is,ia ! initialise universal variables call init0 ! store original parameters atposl0(:,:,:)=atposl(:,:,:) atposc0(:,:,:)=atposc(:,:,:) tshift0=tshift tforce0=tforce tfav00=tfav0 ! no shifting of atomic basis allowed tshift=.false. ! calculate atomic forces tforce=.true. ! average force can be non-zero (allow for translation of atomic basis) tfav0=.false. ! generate the time step grid call gentimes ! flag for starting at t=0 or a restart tdt0=(task == 420) if (tdt0) then ! start from t=0 itimes0=1 else ! restart if required call readtimes itimes0=itimes0+ntsforce trdatdv=.true. end if if (trdatdv) then ! read the atomic displacements and velocities call readatdvc else ! set the displacements and velocities to zero atdvc(:,:,:,:)=0.d0 end if trdstate=.false. if (tdt0.and.mp_mpi) then call delfile('TOTENERGY_TD.OUT') if (spinpol) then call delfile('MOMENT_TD.OUT') call delfile('MOMENTM_TD.OUT') call delfile('MOMENTMT_TD.OUT') call delfile('MOMENTIR_TD.OUT') end if call delfile('FORCETOT_TD.OUT') call delfile('FORCEMAX_TD.OUT') call delfile('ATDISPL_TD.OUT') call delfile('ATDISPC_TD.OUT') end if do itimes=itimes0,ntimes-1,ntsforce if (mp_mpi) then write(*,'("Info(moldyn): time step ",I8," of ",I8,", t = ",G18.10)') & itimes,ntimes,times(itimes) end if ! reset the OpenMP thread variables call omp_reset ! add the displacements to the atomic positions do is=1,nspecies do ia=1,natoms(is) atposc(:,ia,is)=atposc0(:,ia,is)+atdvc(:,0,ia,is) call r3mv(ainv,atposc(:,ia,is),atposl(:,ia,is)) end do end do ! calculate the ground-state and atomic forces call gndstate ! subsequent calculations will read in the potential from STATE.OUT trdstate=.true. ! time step the atomic positions within the adiabatic approximation call atptstep(forcetot) if (mp_mpi) then ! write the time step to file call writetimes ! write time-dependent total energy call writetdengy ! write spin moments if required if (spinpol) call writemomtd ! write time-dependent atomic forces call writetdforces ! write the time-dependent atomic displacements call writeatdisp ! write the XCrysden animation file crystal.axsf call writeaxsf end if if (tstop) exit end do ! restore original input parameters atposl(:,:,:)=atposl0(:,:,:) tshift=tshift0 tforce=tforce0 tfav0=tfav00 ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/gencrho.f900000644000000000000000000000013214760372376014205 xustar0030 mtime=1740764414.944362405 30 atime=1740764413.773356325 30 ctime=1740764414.944362405 elk-10.4.5/src/gencrho.f900000644002504400250440000000357114760372376016735 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gencrho(tsh,tspc,ngt,wfmt1,wfir1,wfmt2,wfir2,crhomt,crhoir) use modmain implicit none ! arguments logical, intent(in) :: tsh,tspc integer, intent(in) :: ngt complex(4), intent(in) :: wfmt1(npcmtmax,natmtot,*),wfir1(ngt,*) complex(4), intent(in) :: wfmt2(npcmtmax,natmtot,*),wfir2(ngt,*) complex(4), intent(out) :: crhomt(npcmtmax,natmtot),crhoir(ngt) ! local variables integer is,ias ! muffin-tin part do ias=1,natmtot is=idxis(ias) if (tsh) then if (tspc.and.spinpol) then ! contract over spin call crho2(npcmt(is),wfmt1(:,ias,1),wfmt1(:,ias,2),wfmt2(:,ias,1), & wfmt2(:,ias,2),crhomt(:,ias)) else ! no spin contraction call crho1(npcmt(is),wfmt1(:,ias,1),wfmt2(:,ias,1),crhomt(:,ias)) end if ! convert to spherical harmonics call cfshtip(nrcmt(is),nrcmti(is),crhomt(:,ias)) else if (tspc.and.spinpol) then call crho2(npcmt(is),wfmt1(:,ias,1),wfmt1(:,ias,2),wfmt2(:,ias,1), & wfmt2(:,ias,2),crhomt(:,ias)) else call crho1(npcmt(is),wfmt1(:,ias,1),wfmt2(:,ias,1),crhomt(:,ias)) end if end if end do ! interstitial part if (tspc.and.spinpol) then call crho2(ngt,wfir1,wfir1(:,2),wfir2,wfir2(:,2),crhoir) else call crho1(ngt,wfir1,wfir2,crhoir) end if return contains pure subroutine crho1(n,wf1,wf2,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf1(n),wf2(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf1(1:n))*wf2(1:n) end subroutine pure subroutine crho2(n,wf11,wf12,wf21,wf22,crho) implicit none integer, intent(in) :: n complex(4), intent(in) :: wf11(n),wf12(n),wf21(n),wf22(n) complex(4), intent(out) :: crho(n) crho(1:n)=conjg(wf11(1:n))*wf21(1:n)+conjg(wf12(1:n))*wf22(1:n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/cpotclmt.f900000644000000000000000000000012714760372376014411 xustar0029 mtime=1740764414.94536241 29 atime=1740764413.77435633 29 ctime=1740764414.94536241 elk-10.4.5/src/cpotclmt.f900000644002504400250440000000432014760372376017126 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine cpotclmt(nr,nri,ld,rl,wpr,crhomt,cvclmt) use modmain integer, intent(in) :: nr,nri,ld real(8), intent(in) :: rl(ld,-lmaxo-1:lmaxo+2),wpr(4,nr) complex(4), intent(in) :: crhomt(*) complex(4), intent(out) :: cvclmt(*) ! local variables integer nro,iro,ir integer l,l1,l2,l3 integer lm,npi,i0,i real(8) t0 complex(4) c1 ! automatic arrays complex(4) f1(nr),f2(nr),f3(nr) nro=nr-nri iro=nri+1 npi=lmmaxi*nri do l=0,lmaxi l1=l+2 l2=-l+1 l3=-l-1 t0=fourpi/dble(2*l+1) do lm=l**2+1,(l+1)**2 do ir=1,nri i=lm+lmmaxi*(ir-1) f1(ir)=rl(ir,l1)*crhomt(i) f2(ir)=rl(ir,l2)*crhomt(i) end do i0=lm+npi do ir=iro,nr i=i0+lmmaxo*(ir-iro) f1(ir)=rl(ir,l1)*crhomt(i) f2(ir)=rl(ir,l2)*crhomt(i) end do call splintwp(nr,wpr,f1,f3) call splintwp(nr,wpr,f2,f1) c1=f1(nr) do ir=1,nri i=lm+lmmaxi*(ir-1) cvclmt(i)=t0*(rl(ir,l3)*f3(ir)+rl(ir,l)*(c1-f1(ir))) end do do ir=iro,nr i=i0+lmmaxo*(ir-iro) cvclmt(i)=t0*(rl(ir,l3)*f3(ir)+rl(ir,l)*(c1-f1(ir))) end do end do end do do l=lmaxi+1,lmaxo l1=l+2 l2=-l+1 l3=-l-1 t0=fourpi/dble(2*l+1) do lm=l**2+1,(l+1)**2 i0=lm+npi do ir=iro,nr i=i0+lmmaxo*(ir-iro) f1(ir)=rl(ir,l1)*crhomt(i) f2(ir)=rl(ir,l2)*crhomt(i) end do call splintwp(nro,wpr(1,iro),f1(iro),f3(iro)) call splintwp(nro,wpr(1,iro),f2(iro),f1(iro)) c1=f1(nr) do ir=iro,nr i=i0+lmmaxo*(ir-iro) cvclmt(i)=t0*(rl(ir,l3)*f3(ir)+rl(ir,l)*(c1-f1(ir))) end do end do end do return contains pure subroutine splintwp(n,wp,f,g) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wp(*) complex(4), intent(in) :: f(n) complex(4), intent(out) :: g(n) ! local variables integer i,j complex(8) zsm g(1)=0.e0 zsm=wp(5)*f(1)+wp(6)*f(2)+wp(7)*f(3)+wp(8)*f(4) g(2)=zsm do i=2,n-2 j=i*4+1 zsm=zsm+wp(j)*f(i-1)+wp(j+1)*f(i)+wp(j+2)*f(i+1)+wp(j+3)*f(i+2) g(i+1)=zsm end do j=(n-1)*4+1 g(n)=zsm+wp(j)*f(n-3)+wp(j+1)*f(n-2)+wp(j+2)*f(n-1)+wp(j+3)*f(n) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/rfmtsm.f900000644000000000000000000000013214760372376014070 xustar0030 mtime=1740764414.946362415 30 atime=1740764413.776356341 30 ctime=1740764414.946362415 elk-10.4.5/src/rfmtsm.f900000644002504400250440000000154714760372376016621 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfmtsm(m,nr,nri,rfmt) use modmain implicit none ! arguments integer, intent(in) :: m,nr,nri real(8), intent(inout) :: rfmt(*) ! local variables integer nro,iro,lm integer i1,j0,j1 ! automatic arrays real(8) fr(nr) if (m < 1) return nro=nr-nri iro=nri+1 do lm=1,lmmaxi i1=lmmaxi*(nri-1)+lm j0=i1+lmmaxi j1=lmmaxo*(nr-iro)+j0 fr(1:nri)=rfmt(lm:i1:lmmaxi) fr(iro:nr)=rfmt(j0:j1:lmmaxo) call fsmooth(m,nr,fr) rfmt(lm:i1:lmmaxi)=fr(1:nri) rfmt(j0:j1:lmmaxo)=fr(iro:nr) end do do lm=lmmaxi+1,lmmaxo j0=lmmaxi*nri+lm j1=lmmaxo*(nr-iro)+j0 fr(iro:nr)=rfmt(j0:j1:lmmaxo) call fsmooth(m,nro,fr(iro)) rfmt(j0:j1:lmmaxo)=fr(iro:nr) end do end subroutine elk-10.4.5/src/PaxHeaders/rbshtip.f900000644000000000000000000000013214760372376014233 xustar0030 mtime=1740764414.948362425 30 atime=1740764413.778356351 30 ctime=1740764414.948362425 elk-10.4.5/src/rbshtip.f900000644002504400250440000000147114760372376016760 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rbshtip(nr,nri,rfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(inout) :: rfmt(*) ! local variables integer nro,npi,npo,i ! automatic arrays real(8) f(max(lmmaxi*nri,lmmaxo*(nr-nri))) ! transform the inner part of the muffin-tin function in-place npi=lmmaxi*nri f(1:npi)=rfmt(1:npi) call dgemm('N','N',lmmaxi,nri,lmmaxi,1.d0,rbshti,lmmaxi,f,lmmaxi,0.d0,rfmt, & lmmaxi) ! transform the outer part of the muffin-tin function in-place nro=nr-nri npo=lmmaxo*nro i=npi+1 f(1:npo)=rfmt(i:npi+npo) call dgemm('N','N',lmmaxo,nro,lmmaxo,1.d0,rbshto,lmmaxo,f,lmmaxo,0.d0,rfmt(i), & lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/rfshtip.f900000644000000000000000000000013214760372376014237 xustar0030 mtime=1740764414.949362431 30 atime=1740764413.779356356 30 ctime=1740764414.949362431 elk-10.4.5/src/rfshtip.f900000644002504400250440000000147114760372376016764 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfshtip(nr,nri,rfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(inout) :: rfmt(*) ! local variables integer nro,npi,npo,i ! automatic arrays real(8) f(max(lmmaxi*nri,lmmaxo*(nr-nri))) ! transform the inner part of the muffin-tin function in-place npi=lmmaxi*nri f(1:npi)=rfmt(1:npi) call dgemm('N','N',lmmaxi,nri,lmmaxi,1.d0,rfshti,lmmaxi,f,lmmaxi,0.d0,rfmt, & lmmaxi) ! transform the outer part of the muffin-tin function in-place nro=nr-nri npo=lmmaxo*nro i=npi+1 f(1:npo)=rfmt(i:npi+npo) call dgemm('N','N',lmmaxo,nro,lmmaxo,1.d0,rfshto,lmmaxo,f,lmmaxo,0.d0,rfmt(i), & lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/zbshtip.f900000644000000000000000000000013214760372376014243 xustar0030 mtime=1740764414.950362436 30 atime=1740764413.781356367 30 ctime=1740764414.950362436 elk-10.4.5/src/zbshtip.f900000644002504400250440000000150014760372376016761 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zbshtip(nr,nri,zfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(8), intent(inout) :: zfmt(*) ! local variables integer nro,npi,npo,i ! automatic arrays complex(8) f(max(lmmaxi*nri,lmmaxo*(nr-nri))) ! transform the inner part of the muffin-tin function in-place npi=lmmaxi*nri f(1:npi)=zfmt(1:npi) call zgemm('N','N',lmmaxi,nri,lmmaxi,zone,zbshti,lmmaxi,f,lmmaxi,zzero,zfmt, & lmmaxi) ! transform the outer part of the muffin-tin function in-place nro=nr-nri npo=lmmaxo*nro i=npi+1 f(1:npo)=zfmt(i:npi+npo) call zgemm('N','N',lmmaxo,nro,lmmaxo,zone,zbshto,lmmaxo,f,lmmaxo,zzero,zfmt(i),& lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/zfshtip.f900000644000000000000000000000013214760372376014247 xustar0030 mtime=1740764414.951362441 30 atime=1740764413.783356377 30 ctime=1740764414.951362441 elk-10.4.5/src/zfshtip.f900000644002504400250440000000150014760372376016765 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zfshtip(nr,nri,zfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(8), intent(inout) :: zfmt(*) ! local variables integer nro,npi,npo,i ! automatic arrays complex(8) f(max(lmmaxi*nri,lmmaxo*(nr-nri))) ! transform the inner part of the muffin-tin function in-place npi=lmmaxi*nri f(1:npi)=zfmt(1:npi) call zgemm('N','N',lmmaxi,nri,lmmaxi,zone,zfshti,lmmaxi,f,lmmaxi,zzero,zfmt, & lmmaxi) ! transform the outer part of the muffin-tin function in-place nro=nr-nri npo=lmmaxo*nro i=npi+1 f(1:npo)=zfmt(i:npi+npo) call zgemm('N','N',lmmaxo,nro,lmmaxo,zone,zfshto,lmmaxo,f,lmmaxo,zzero,zfmt(i),& lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/cbsht.f900000644000000000000000000000013214760372376013663 xustar0030 mtime=1740764414.953362451 30 atime=1740764413.785356387 30 ctime=1740764414.953362451 elk-10.4.5/src/cbsht.f900000644002504400250440000000130714760372376016406 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cbsht(nr,nri,cfmt1,cfmt2) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(4), intent(in) :: cfmt1(*) complex(4), intent(out) :: cfmt2(*) ! local variables integer i ! transform the inner part of the muffin-tin call cgemm('N','N',lmmaxi,nri,lmmaxi,cone,cbshti,lmmaxi,cfmt1,lmmaxi,czero, & cfmt2,lmmaxi) ! transform the outer part of the muffin-tin i=lmmaxi*nri+1 call cgemm('N','N',lmmaxo,nr-nri,lmmaxo,cone,cbshto,lmmaxo,cfmt1(i),lmmaxo, & czero,cfmt2(i),lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/cbshtip.f900000644000000000000000000000013214760372376014214 xustar0030 mtime=1740764414.954362456 30 atime=1740764413.787356398 30 ctime=1740764414.954362456 elk-10.4.5/src/cbshtip.f900000644002504400250440000000150014760372376016732 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cbshtip(nr,nri,cfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(4), intent(inout) :: cfmt(*) ! local variables integer nro,npi,npo,i ! automatic arrays complex(4) f(max(lmmaxi*nri,lmmaxo*(nr-nri))) ! transform the inner part of the muffin-tin function in-place npi=lmmaxi*nri f(1:npi)=cfmt(1:npi) call cgemm('N','N',lmmaxi,nri,lmmaxi,cone,cbshti,lmmaxi,f,lmmaxi,czero,cfmt, & lmmaxi) ! transform the outer part of the muffin-tin function in-place nro=nr-nri npo=lmmaxo*nro i=npi+1 f(1:npo)=cfmt(i:npi+npo) call cgemm('N','N',lmmaxo,nro,lmmaxo,cone,cbshto,lmmaxo,f,lmmaxo,czero,cfmt(i),& lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/cfshtip.f900000644000000000000000000000013214760372376014220 xustar0030 mtime=1740764414.955362462 30 atime=1740764413.788356403 30 ctime=1740764414.955362462 elk-10.4.5/src/cfshtip.f900000644002504400250440000000150014760372376016736 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cfshtip(nr,nri,cfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri complex(4), intent(inout) :: cfmt(*) ! local variables integer nro,npi,npo,i ! automatic arrays complex(4) f(max(lmmaxi*nri,lmmaxo*(nr-nri))) ! transform the inner part of the muffin-tin function in-place npi=lmmaxi*nri f(1:npi)=cfmt(1:npi) call cgemm('N','N',lmmaxi,nri,lmmaxi,cone,cfshti,lmmaxi,f,lmmaxi,czero,cfmt, & lmmaxi) ! transform the outer part of the muffin-tin function in-place nro=nr-nri npo=lmmaxo*nro i=npi+1 f(1:npo)=cfmt(i:npi+npo) call cgemm('N','N',lmmaxo,nro,lmmaxo,cone,cfshto,lmmaxo,f,lmmaxo,czero,cfmt(i),& lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/gencvclmt.f900000644000000000000000000000013214760372376014542 xustar0030 mtime=1740764414.956362467 30 atime=1740764413.790356413 30 ctime=1740764414.956362467 elk-10.4.5/src/gencvclmt.f900000644002504400250440000000167614760372376017276 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gencvclmt(nrmt_,nrmti_,ld1,rl,wpr,ld2,crhomt,cvclmt) use modmain use modomp implicit none ! arguments integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies) integer, intent(in) :: ld1 real(8), intent(in) :: rl(ld1,-lmaxo-1:lmaxo+2,nspecies) real(8), intent(in) :: wpr(4,ld1,nspecies) integer, intent(in) :: ld2 complex(4), intent(in) :: crhomt(ld2,natmtot) complex(4), intent(out) :: cvclmt(ld2,natmtot) ! local variables integer is,ias,nthd call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call cpotclmt(nrmt_(is),nrmti_(is),ld1,rl(:,:,is),wpr(:,:,is),crhomt(:,ias), & cvclmt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/zcfmtinp.f900000644000000000000000000000013214760372376014412 xustar0030 mtime=1740764414.958362477 30 atime=1740764413.791356419 30 ctime=1740764414.958362477 elk-10.4.5/src/zcfmtinp.f900000644002504400250440000000175514760372376017144 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure complex(8) function zcfmtinp(nr,nri,wr,cfmt1,cfmt2) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(4), intent(in) :: cfmt1(*),cfmt2(*) ! local variables integer n,ir,i ! compute the dot-products for each radial point and integrate over r zcfmtinp=0.d0 if (lmaxi == 1) then do ir=1,nri i=4*(ir-1)+1 zcfmtinp=zcfmtinp+wr(ir) & *(conjg(cfmt1(i))*cfmt2(i) & +conjg(cfmt1(i+1))*cfmt2(i+1) & +conjg(cfmt1(i+2))*cfmt2(i+2) & +conjg(cfmt1(i+3))*cfmt2(i+3)) end do i=4*nri+1 else i=1 n=lmmaxi-1 do ir=1,nri zcfmtinp=zcfmtinp+wr(ir)*dot_product(cfmt1(i:i+n),cfmt2(i:i+n)) i=i+lmmaxi end do end if n=lmmaxo-1 do ir=nri+1,nr zcfmtinp=zcfmtinp+wr(ir)*dot_product(cfmt1(i:i+n),cfmt2(i:i+n)) i=i+lmmaxo end do end function elk-10.4.5/src/PaxHeaders/zcfinp.f900000644000000000000000000000013214760372376014051 xustar0030 mtime=1740764414.959362483 30 atime=1740764413.793356429 30 ctime=1740764414.959362483 elk-10.4.5/src/zcfinp.f900000644002504400250440000000217314760372376016576 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. complex(8) function zcfinp(cfmt1,cfir1,cfmt2,cfir2) use modmain use modomp implicit none ! arguments complex(4), intent(in) :: cfmt1(npcmtmax,natmtot),cfir1(ngtc) complex(4), intent(in) :: cfmt2(npcmtmax,natmtot),cfir2(ngtc) ! local variables integer is,ias,nthd complex(4) c1 ! external functions complex(4), external :: cdotc complex(8), external :: zcfmtinp zcfinp=0.d0 call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(is,c1) REDUCTION(+:zcfinp) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ! muffin-tin contribution zcfinp=zcfinp+zcfmtinp(nrcmt(is),nrcmti(is),wr2cmt(:,is),cfmt1(:,ias), & cfmt2(:,ias)) end do !$OMP END DO NOWAIT ! interstitial contribution (requires that one of the functions has been ! multiplied by the characteristic function) !$OMP SINGLE c1=cdotc(ngtc,cfir1,1,cfir2,1) zcfinp=zcfinp+c1*omega/dble(ngtc) !$OMP END SINGLE !$OMP END PARALLEL call freethd(nthd) end function elk-10.4.5/src/PaxHeaders/ggamt_3.f900000644000000000000000000000013214760372376014101 xustar0030 mtime=1740764414.960362488 30 atime=1740764413.794356434 30 ctime=1740764414.960362488 elk-10.4.5/src/ggamt_3.f900000644002504400250440000000204514760372376016624 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine ggamt_3(is,np,vx,vc,wx,wc,dtdg2r) use modmain implicit none ! arguments integer, intent(in) :: is,np real(8), intent(inout) :: vx(np),vc(np) real(8), intent(in) :: wx(np),wc(np) real(8), intent(in) :: dtdg2r(np) ! local variables integer nr,nri ! automatic arrays real(8) rfmt1(np),rfmt2(np) nr=nrmt(is) nri=nrmti(is) !------------------! ! exchange ! !------------------! rfmt1(1:np)=wx(1:np)*dtdg2r(1:np) call rfsht(nr,nri,rfmt1,rfmt2) call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt2,rfmt1) call rbsht(nr,nri,rfmt1,rfmt2) vx(1:np)=vx(1:np)+rfmt2(1:np) !---------------------! ! correlation ! !---------------------! rfmt1(1:np)=wc(1:np)*dtdg2r(1:np) call rfsht(nr,nri,rfmt1,rfmt2) call grad2rfmt(nr,nri,rlmt(:,-1,is),rlmt(:,-2,is),wcrmt(:,:,is),rfmt2,rfmt1) call rbsht(nr,nri,rfmt1,rfmt2) vc(1:np)=vc(1:np)+rfmt2(1:np) end subroutine elk-10.4.5/src/PaxHeaders/ggair_3.f900000644000000000000000000000013214760372376014073 xustar0030 mtime=1740764414.961362493 30 atime=1740764413.796356445 30 ctime=1740764414.961362493 elk-10.4.5/src/ggair_3.f900000644002504400250440000000230614760372376016616 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine ggair_3(vx,vc,wx,wc,dtdg2r) use modmain implicit none ! arguments real(8), intent(inout) :: vx(ngtot),vc(ngtot) real(8), intent(in) :: wx(ngtot),wc(ngtot) real(8), intent(in) :: dtdg2r(ngtot) ! local variables integer ig,ifg ! allocatable arrays real(8), allocatable :: rfir(:) complex(8), allocatable :: zfft(:) allocate(rfir(ngtot),zfft(nfgrz)) !------------------! ! exchange ! !------------------! ! Fourier transform (wx * dtdg2r) to G-space rfir(:)=wx(:)*dtdg2r(:) call rzfftifc(3,ngridg,-1,rfir,zfft) ! grad^2 (wx * dtdg2r) do ifg=1,nfgrz ig=igrzf(ifg) zfft(ifg)=-(gc(ig)**2)*zfft(ifg) end do call rzfftifc(3,ngridg,1,rfir,zfft) vx(:)=vx(:)+rfir(:) !---------------------! ! correlation ! !---------------------! ! Fourier transform (wc * dtdg2r) to G-space rfir(:)=wc(:)*dtdg2r(:) call rzfftifc(3,ngridg,-1,rfir,zfft) ! grad^2 (wc * dtdg2r) do ifg=1,nfgrz ig=igrzf(ifg) zfft(ifg)=-(gc(ig)**2)*zfft(ifg) end do call rzfftifc(3,ngridg,1,rfir,zfft) vc(:)=vc(:)+rfir(:) deallocate(rfir,zfft) end subroutine elk-10.4.5/src/PaxHeaders/piezoelt.f900000644000000000000000000000013114760372376014412 xustar0030 mtime=1740764414.963362503 29 atime=1740764413.79735645 30 ctime=1740764414.963362503 elk-10.4.5/src/piezoelt.f900000644002504400250440000000570014760372376017137 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine piezoelt use modmain use modmpi use modtest implicit none ! local variables integer i,j,k real(8) pvl1(3),pvl2(3) real(8) vc(3),t1 ! allocatable arrays real(8), allocatable :: pelt(:,:) ! initialise universal variables call init0 call init1 ! store original parameters avec0(:,:)=avec(:,:) ngridk0(:)=ngridk(:) maxscl0=maxscl tshift0=tshift ! no shifting of the atomic basis tshift=.false. ! generate the strain tensors call genstrain ! allocate the piezoelectric tensor array allocate(pelt(3,nstrain)) ! initial ground-state run should start from atomic densities trdstate=.false. ! run the ground-state calculation call gndstate ! subsequent calculations will read in the previous potential trdstate=.true. ! compute the first polarisation in lattice coordinates call polar(pvl1) ! loop over strain tensors do istrain=1,nstrain if (mp_mpi) then write(*,'("Info(piezoelt): working on strain tensor ",I1," of ",I1)') & istrain,nstrain end if ! restore the lattice vectors avec(:,:)=avec0(:,:) ! run the ground-state calculation call gndstate ! compute the second polarisation call polar(pvl2) do i=1,3 ! add multiple of 2*pi to bring polarisation vectors into coincidence pvl1(i)=modulo(pvl1(i),twopi) pvl2(i)=modulo(pvl2(i),twopi) t1=pvl1(i)-pvl2(i) if (abs(t1-twopi) < abs(t1)) then pvl1(i)=pvl1(i)-twopi else if (abs(t1+twopi) < abs(t1)) then pvl1(i)=pvl1(i)+twopi end if ! calculate the piezoelectric tensor element from difference in polarisations t1=wkptnr*occmax*dble(nkspolar*ngridk(i))/(twopi*deltast) pelt(i,istrain)=t1*(pvl2(i)-pvl1(i)) end do end do if (mp_mpi) then open(50,file='PIEZOELT.OUT',form='FORMATTED') write(50,*) write(50,'("Lattice vector matrix, A, changed by")') write(50,*) write(50,'(" A → A + eₖ dt,")') write(50,*) write(50,'("where dt is an infinitesimal scalar and eₖ is a strain tensor")') write(50,*) write(50,'("The piezoelectric tensor is the derivative of the polarisation & &vector dPᵢ/dt, i=1...3")') do k=1,nstrain write(50,*) write(50,'("Strain tensor k : ",I1)') k do j=1,3 write(50,'(3G18.10)') (strain(i,j,k),i=1,3) end do write(50,'("Piezoelectric tensor components dPᵢ/dt, i=1...3 :")') write(50,'(" lattice coordinates : ",3G18.10)') pelt(:,k) call r3mv(avec,pelt(:,k),vc) write(50,'(" Cartesian coordinates : ",3G18.10)') vc(:) write(50,'(" length : ",G18.10)') norm2(vc(:)) end do close(50) write(*,*) write(*,'("Info(piezoelt):")') write(*,'(" Piezoelectric tensor written to PIEZOELT.OUT")') end if ! write test file if required call writetest(380,'Piezoelectric tensor',nv=3*nstrain,tol=5.d-5,rva=pelt) deallocate(pelt) ! restore original parameters istrain=0 avec(:,:)=avec0(:,:) tshift=tshift0 end subroutine elk-10.4.5/src/PaxHeaders/magnetoelt.f900000644000000000000000000000013114760372376014716 xustar0030 mtime=1740764414.964362508 29 atime=1740764413.79935646 30 ctime=1740764414.964362508 elk-10.4.5/src/magnetoelt.f900000644002504400250440000000546014760372376017446 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine magnetoelt use modmain use modmpi use modtest implicit none ! local variables integer i,j real(8) pvl1(3),pvl2(3) real(8) felt(3,3),vc(3),t1 ! initialise universal variables call init0 call init1 ! store original parameters bfieldc00(:)=bfieldc0(:) ngridk0(:)=ngridk(:) maxscl0=maxscl spinpol0=spinpol reducebf0=reducebf tshift0=tshift ! no shifting of the atomic basis tshift=.false. ! enable spin-polarisation spinpol=.true. ! no magnetic field reduction reducebf=1.d0 ! initial ground-state run should start from atomic densities trdstate=.false. do j=1,3 if (mp_mpi) then write(*,'("Info(magnetoelt): working on magnetic field component ",I1)') j end if ! apply negative change to magnetic field bfieldc0(j)=bfieldc00(j)-0.5d0*deltabf ! run the ground-state calculation call gndstate ! subsequent calculations will read in the previous potential trdstate=.true. ! compute the first polarisation in lattice coordinates call polar(pvl1) ! apply positive change to magnetic field bfieldc0(j)=bfieldc00(j)+0.5d0*deltabf ! run the ground-state calculation again call gndstate ! compute the second polarisation call polar(pvl2) do i=1,3 ! add multiple of 2*pi to bring polarisation vectors into coincidence pvl1(i)=modulo(pvl1(i),twopi) pvl2(i)=modulo(pvl2(i),twopi) t1=pvl1(i)-pvl2(i) if (abs(t1-twopi) < abs(t1)) then pvl1(i)=pvl1(i)-twopi else if (abs(t1+twopi) < abs(t1)) then pvl1(i)=pvl1(i)+twopi end if ! calculate the magnetoelectric tensor element from difference in polarisations t1=wkptnr*occmax*dble(nkspolar*ngridk(i))/(twopi*deltabf) felt(i,j)=t1*(pvl2(i)-pvl1(i)) end do end do if (mp_mpi) then open(50,file='MAGNETOELT.OUT',form='FORMATTED') write(50,*) write(50,'("The magnetoelectric tensor is the change in the polarisation")') write(50,'("with respect to the external magnetic field dPᵢ/dBⱼ, for")') write(50,'("components i,j=1...3")') do j=1,3 write(50,*) write(50,'("Magnetic field Cartesian component j : ",I1)') j write(50,'("Magnetoelectric tensor components dPᵢ/dBⱼ, i=1...3")') write(50,'(" lattice coordinates : ",3G18.10)') felt(:,j) call r3mv(avec,felt(:,j),vc) write(50,'(" Cartesian coordinates : ",3G18.10)') vc(:) write(50,'(" length : ",G18.10)') norm2(vc(:)) end do close(50) write(*,*) write(*,'("Info(magnetoelt):")') write(*,'(" Magnetoelectric tensor writtent to MAGNETOELT.OUT")') end if ! write test file if required call writetest(390,'Magnetoelectric tensor',nv=9,tol=1.d-5,rva=felt) ! restore original parameters tshift=tshift0 spinpol=spinpol0 bfieldc0(:)=bfieldc00(:) reducebf=reducebf0 end subroutine elk-10.4.5/src/PaxHeaders/rmtavrg.f900000644000000000000000000000013214760372376014242 xustar0030 mtime=1740764414.965362514 30 atime=1740764413.800356465 30 ctime=1740764414.965362514 elk-10.4.5/src/rmtavrg.f900000644002504400250440000000100214760372376016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rmtavrg use modmain implicit none ! local variables integer is,i real(8) ra if (nspecies <= 1) return do i=1,mrmtav ! average muffin-tin radius ra=sum(rmt(1:nspecies))/nspecies ! replace each muffin-tin radius with half itself plus the average do is=1,nspecies rmt(is)=0.5d0*(rmt(is)+ra) end do end do end subroutine elk-10.4.5/src/PaxHeaders/zlrzncnv.f900000644000000000000000000000013114760372376014445 xustar0030 mtime=1740764414.966362519 29 atime=1740764413.80135647 30 ctime=1740764414.966362519 elk-10.4.5/src/zlrzncnv.f900000644002504400250440000000120414760372376017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zlrzncnv(n,s,w,zf) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: s,w(n) complex(8), intent(inout) :: zf(n) ! local variables integer i,j real(8), parameter :: pi=3.1415926535897932385d0 real(8) s2,wi,dw complex(8) zsm ! automatic arrays complex(8) zg(n) s2=s**2 do i=1,n wi=w(i) zsm=0.d0 do j=1,n-1 dw=w(j+1)-w(j) zsm=zsm+zf(j)*(dw/((w(j)-wi)**2+s2)) end do zg(i)=zsm*s/pi end do zf(1:n)=zg(1:n) end subroutine elk-10.4.5/src/PaxHeaders/efieldmt.f900000644000000000000000000000013214760372376014351 xustar0030 mtime=1740764414.967362524 30 atime=1740764413.803356481 30 ctime=1740764414.967362524 elk-10.4.5/src/efieldmt.f900000644002504400250440000000227614760372376017102 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: efieldmt ! !INTERFACE: subroutine efieldmt ! !USES: use modmain ! !DESCRIPTION: ! Calculates the average electric field in each muffin-tin from the gradient ! of the Coulomb potential: ! \begin{align*} ! {\bf E}_{\alpha}&\equiv-\frac{3}{4\pi R_{\alpha}^3} ! \int_{{\rm MT}_\alpha} \nabla V_{\rm C}({\bf r})\,d^3r \\ ! &=-\frac{3}{4\pi R_{\alpha}^3}\int_{{\rm MT}_\alpha} ! V_{\rm C}({\bf r})\,\hat{\bf n}\,dS, ! \end{align*} ! where $R_{\alpha}$ is the radius of muffin-tin $\alpha$. ! ! !REVISION HISTORY: ! Created April 2024 (JKD) !EOP !BOC implicit none ! local variables integer is,ias,nr,nri,i real(8) t1,t2 ! automatic arrays real(8) grfmt(npmtmax,3) ! external functions real(8), external :: rfmtint do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) call gradrfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),vclmt(:,ias),npmtmax,grfmt) t1=-(fourpi/3.d0)*rmt(is)**3 do i=1,3 t2=rfmtint(nr,nri,wr2mt(:,is),grfmt(:,i)) efcmt(i,ias)=t2/t1 end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/energyafsp.f900000644000000000000000000000013214760372376014723 xustar0030 mtime=1740764414.969362534 30 atime=1740764413.804356486 30 ctime=1740764414.969362534 elk-10.4.5/src/energyafsp.f900000644002504400250440000000544414760372376017454 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Eddie Harris-Lee, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine energyafsp use modmain use modmpi use modomp implicit none ! local variables integer ik,ist,i,l,nthd real(8) ca,sm,v(3),wo,t1 complex(8) z11,z12,z21,z22 ! automatic arrays complex(8) y(nstsv) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:),pmat(:,:,:) ! external functions complex(8), external :: zdotc ! coupling constant of the external spin-polarised A-field (-1/c) ca=-1.d0/solsc sm=0.d0 ! begin parallel loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(apwalm,evecfv,evecsv) & !$OMP PRIVATE(wfmt,wfgk,pmat,y) & !$OMP PRIVATE(ist,wo,l,v,z11,z12,z21,z22,i,t1) & !$OMP REDUCTION(+:sm) & !$OMP NUM_THREADS(nthd) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfgk(ngkmax,nspinor,nstsv)) allocate(pmat(nstsv,nstsv,3)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! calculate the wavefunctions for all states call genwfsv(.true.,.true.,nstsv,[0],ngridg,igfft,ngk(:,ik),igkig(:,:,ik), & apwalm,evecfv,evecsv,wfmt,ngkmax,wfgk) ! calculate the momentum matrix elements in the second-variational basis call genpmatk(ngk(:,ik),igkig(:,:,ik),vgkc(:,:,:,ik),wfmt,wfgk,pmat) do ist=1,nstsv wo=occsv(ist,ik) if (abs(wo) < epsocc) cycle wo=wo*wkpt(ik) do l=1,3 v(1:3)=ca*afspc(l,1:3) z11=v(3) z12=cmplx(v(1),-v(2),8) z21=cmplx(v(1),v(2),8) z22=-v(3) ! convert momentum matrix elements to first-variational basis call zgemv('N',nstsv,nstsv,zone,evecsv,nstsv,pmat(:,ist,l),1,zzero,y,1) i=nstfv+1 t1=dble(z11*zdotc(nstfv,evecsv(1,ist),1,y,1)) & +dble(z12*zdotc(nstfv,evecsv(1,ist),1,y(i),1)) & +dble(z21*zdotc(nstfv,evecsv(i,ist),1,y,1)) & +dble(z22*zdotc(nstfv,evecsv(i,ist),1,y(i),1)) ! add to the expectation value sm=sm+wo*t1 end do end do end do !$OMP END DO deallocate(apwalm,evecfv,evecsv) deallocate(wfmt,wfgk,pmat) !$OMP END PARALLEL call freethd(nthd) ! add sums from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,sm,1,mpi_double_precision,mpi_sum,mpicom, & ierror) end if ! subtract from kinetic energy engykn=engykn-0.5d0*sm end subroutine elk-10.4.5/src/PaxHeaders/writebox.f900000644000000000000000000000013214760372376014423 xustar0030 mtime=1740764414.970362539 30 atime=1740764413.806356497 30 ctime=1740764414.970362539 elk-10.4.5/src/writebox.f900000644002504400250440000000075214760372376017151 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writebox(fnum,str) implicit none ! arguments integer, intent(in) :: fnum character(*), intent(in) :: str ! local variables integer l l=len(str)+2 write(fnum,*) write(fnum,'("┌",A,"┐")') repeat("─",l) write(fnum,'("│ ",A," │")') str write(fnum,'("└",A,"┘")') repeat("─",l) end subroutine elk-10.4.5/src/PaxHeaders/factn.f900000644000000000000000000000013214760372376013653 xustar0030 mtime=1740764414.971362545 30 atime=1740764413.807356502 30 ctime=1740764414.971362545 elk-10.4.5/src/factn.f900000644002504400250440000000230214760372376016372 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. elemental real(8) function factn(n) implicit none ! arguments integer, intent(in) :: n ! local variables integer i real(8), parameter :: f(24)=[ & 1.d0, 2.d0, & 6.d0, 24.d0, & 120.d0, 720.d0, & 5040.d0, 40320.d0, & 362880.d0, 3628800.d0, & 39916800.d0, 479001600.d0, & 6227020800.d0, 87178291200.d0, & 1307674368000.d0, 20922789888000.d0, & 355687428096000.d0, 6402373705728000.d0, & 121645100408832000.d0, 2432902008176640000.d0, & 51090942171709440000.d0, 1124000727777607680000.d0, & 25852016738884976640000.d0, 620448401733239439360000.d0] if (n <= 1) then factn=1.d0 else if (n <= 24) then factn=f(n) else factn=f(24) do i=25,n factn=factn*dble(i) end do end if end function elk-10.4.5/src/PaxHeaders/factr.f900000644000000000000000000000013214760372376013657 xustar0030 mtime=1740764414.973362555 30 atime=1740764413.809356512 30 ctime=1740764414.973362555 elk-10.4.5/src/factr.f900000644002504400250440000000175014760372376016404 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: factr ! !INTERFACE: real(8) function factr(n,d) ! !INPUT/OUTPUT PARAMETERS: ! n : numerator (in,integer) ! d : denominator (in,integer) ! !DESCRIPTION: ! Returns the ratio $n!/d!$ for $n,d\ge 0$. Performs no under- or overflow ! checking. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n,d ! local variables integer i ! external functions real(8), external :: factn if (d == 1) then factr=factn(n) return end if if ((n < 0).or.(d < 0)) then factr=0.d0 return end if if (n < d) then factr=dble(n+1) do i=n+2,d factr=factr*dble(i) end do factr=1.d0/factr else if (n == d) then factr=1.d0 else factr=dble(d+1) do i=d+2,n factr=factr*dble(i) end do end if end function !EOC elk-10.4.5/src/PaxHeaders/factn2.f900000644000000000000000000000013014760372376013733 xustar0029 mtime=1740764414.97436256 30 atime=1740764413.810356517 29 ctime=1740764414.97436256 elk-10.4.5/src/factn2.f900000644002504400250440000000317414760372376016464 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. elemental real(8) function factn2(n) implicit none ! arguments integer, intent(in) :: n ! local variables integer i real(8), parameter :: f(38)=[ & 1.d0, 2.d0, & 3.d0, 8.d0, & 15.d0, 48.d0, & 105.d0, 384.d0, & 945.d0, 3840.d0, & 10395.d0, 46080.d0, & 135135.d0, 645120.d0, & 2027025.d0, 10321920.d0, & 34459425.d0, 185794560.d0, & 654729075.d0, 3715891200.d0, & 13749310575.d0, 81749606400.d0, & 316234143225.d0, 1961990553600.d0, & 7905853580625.d0, 51011754393600.d0, & 213458046676875.d0, 1428329123020800.d0, & 6190283353629375.d0, 42849873690624000.d0, & 191898783962510625.d0, 1371195958099968000.d0, & 6332659870762850625.d0, 46620662575398912000.d0, & 221643095476699771875.d0, 1678343852714360832000.d0, & 8200794532637891559375.d0, 63777066403145711616000.d0] if (n <= 1) then factn2=1.d0 else if (n <= 38) then factn2=f(n) else factn2=dble(n) do i=1,n/2-1 factn2=factn2*dble(n-2*i) end do end if end function elk-10.4.5/src/PaxHeaders/r3mm.f900000644000000000000000000000013214760372376013436 xustar0030 mtime=1740764414.975362566 30 atime=1740764413.812356528 30 ctime=1740764414.975362566 elk-10.4.5/src/r3mm.f900000644002504400250440000000210414760372376016155 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mm ! !INTERFACE: pure subroutine r3mm(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,real(3,3)) ! b : input matrix 2 (in,real(3,3)) ! c : output matrix (out,real(3,3)) ! !DESCRIPTION: ! Multiplies two real $3\times 3$ matrices. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),b(3,3) real(8), intent(out) :: c(3,3) c(1,1)=a(1,1)*b(1,1)+a(1,2)*b(2,1)+a(1,3)*b(3,1) c(2,1)=a(2,1)*b(1,1)+a(2,2)*b(2,1)+a(2,3)*b(3,1) c(3,1)=a(3,1)*b(1,1)+a(3,2)*b(2,1)+a(3,3)*b(3,1) c(1,2)=a(1,1)*b(1,2)+a(1,2)*b(2,2)+a(1,3)*b(3,2) c(2,2)=a(2,1)*b(1,2)+a(2,2)*b(2,2)+a(2,3)*b(3,2) c(3,2)=a(3,1)*b(1,2)+a(3,2)*b(2,2)+a(3,3)*b(3,2) c(1,3)=a(1,1)*b(1,3)+a(1,2)*b(2,3)+a(1,3)*b(3,3) c(2,3)=a(2,1)*b(1,3)+a(2,2)*b(2,3)+a(2,3)*b(3,3) c(3,3)=a(3,1)*b(1,3)+a(3,2)*b(2,3)+a(3,3)*b(3,3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3mtm.f900000644000000000000000000000013214760372376013622 xustar0030 mtime=1740764414.976362571 30 atime=1740764413.813356533 30 ctime=1740764414.976362571 elk-10.4.5/src/r3mtm.f900000644002504400250440000000214414760372376016345 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mtm ! !INTERFACE: pure subroutine r3mtm(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,real(3,3)) ! b : input matrix 2 (in,real(3,3)) ! c : output matrix (out,real(3,3)) ! !DESCRIPTION: ! Multiplies the transpose of one real $3\times 3$ matrix with another. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),b(3,3) real(8), intent(out) :: c(3,3) c(1,1)=a(1,1)*b(1,1)+a(2,1)*b(2,1)+a(3,1)*b(3,1) c(2,1)=a(1,2)*b(1,1)+a(2,2)*b(2,1)+a(3,2)*b(3,1) c(3,1)=a(1,3)*b(1,1)+a(2,3)*b(2,1)+a(3,3)*b(3,1) c(1,2)=a(1,1)*b(1,2)+a(2,1)*b(2,2)+a(3,1)*b(3,2) c(2,2)=a(1,2)*b(1,2)+a(2,2)*b(2,2)+a(3,2)*b(3,2) c(3,2)=a(1,3)*b(1,2)+a(2,3)*b(2,2)+a(3,3)*b(3,2) c(1,3)=a(1,1)*b(1,3)+a(2,1)*b(2,3)+a(3,1)*b(3,3) c(2,3)=a(1,2)*b(1,3)+a(2,2)*b(2,3)+a(3,2)*b(3,3) c(3,3)=a(1,3)*b(1,3)+a(2,3)*b(2,3)+a(3,3)*b(3,3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3mmt.f900000644000000000000000000000013214760372376013622 xustar0030 mtime=1740764414.977362576 30 atime=1740764413.815356543 30 ctime=1740764414.977362576 elk-10.4.5/src/r3mmt.f900000644002504400250440000000212614760372376016345 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2003-2004 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: r3mmt ! !INTERFACE: pure subroutine r3mmt(a,b,c) ! !INPUT/OUTPUT PARAMETERS: ! a : input matrix 1 (in,real(3,3)) ! b : input matrix 2 (in,real(3,3)) ! c : output matrix (out,real(3,3)) ! !DESCRIPTION: ! Multiplies a real matrix with the transpose of another. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: a(3,3),b(3,3) real(8), intent(out) :: c(3,3) c(1,1)=a(1,1)*b(1,1)+a(1,2)*b(1,2)+a(1,3)*b(1,3) c(2,1)=a(2,1)*b(1,1)+a(2,2)*b(1,2)+a(2,3)*b(1,3) c(3,1)=a(3,1)*b(1,1)+a(3,2)*b(1,2)+a(3,3)*b(1,3) c(1,2)=a(1,1)*b(2,1)+a(1,2)*b(2,2)+a(1,3)*b(2,3) c(2,2)=a(2,1)*b(2,1)+a(2,2)*b(2,2)+a(2,3)*b(2,3) c(3,2)=a(3,1)*b(2,1)+a(3,2)*b(2,2)+a(3,3)*b(2,3) c(1,3)=a(1,1)*b(3,1)+a(1,2)*b(3,2)+a(1,3)*b(3,3) c(2,3)=a(2,1)*b(3,1)+a(2,2)*b(3,2)+a(2,3)*b(3,3) c(3,3)=a(3,1)*b(3,1)+a(3,2)*b(3,2)+a(3,3)*b(3,3) end subroutine !EOC elk-10.4.5/src/PaxHeaders/r3vo.f900000644000000000000000000000013214760372376013451 xustar0030 mtime=1740764414.978362581 30 atime=1740764413.816356548 30 ctime=1740764414.978362581 elk-10.4.5/src/r3vo.f900000644002504400250440000000077514760372376016204 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine r3vo(x,y) implicit none ! arguments real(8), intent(in) :: x(3) real(8), intent(inout) :: y(3) ! local variables real(8) t1,t2 ! orthogonalise the vector y with respect to x t1=x(1)**2+x(2)**2+x(3)**2 if (t1 < 1.d-8) return t2=(x(1)*y(1)+x(2)*y(2)+x(3)*y(3))/t1 y(1:3)=y(1:3)-t2*x(1:3) end subroutine elk-10.4.5/src/PaxHeaders/gcd.f900000644000000000000000000000013214760372376013315 xustar0030 mtime=1740764414.980362591 30 atime=1740764413.818356559 30 ctime=1740764414.980362591 elk-10.4.5/src/gcd.f900000644002504400250440000000155614760372376016046 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gcd ! !INTERFACE: integer function gcd(x,y) ! !INPUT/OUTPUT PARAMETERS: ! x : first integer (in,integer) ! y : second integer (in,integer) ! !DESCRIPTION: ! Computes the greatest common divisor (GCD) of two integers using Euclid's ! algorithm. ! ! !REVISION HISTORY: ! Created September 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: x,y ! local variables integer a,b,c if ((x < 1).or.(y < 1)) then write(*,*) write(*,'("Error(gcd): x < 1 or y < 1 : ",2I8)') x,y write(*,*) stop end if if (x >= y) then a=x b=y else a=y b=x end if 10 continue c=mod(a,b) a=b b=c if (c > 0) goto 10 gcd=a end function !EOC elk-10.4.5/src/PaxHeaders/rfint.f900000644000000000000000000000013214760372376013702 xustar0030 mtime=1740764414.981362597 30 atime=1740764413.819356564 30 ctime=1740764414.981362597 elk-10.4.5/src/rfint.f900000644002504400250440000000122314760372376016422 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function rfint(rfmt,rfir) use modmain implicit none ! arguments real(8), intent(in) :: rfmt(npmtmax,natmtot),rfir(ngtot) ! local variables integer is,ias ! external functions real(8), external :: rfmtint ! interstitial contribution rfint=dot_product(rfir(1:ngtot),cfunir(1:ngtot)) rfint=rfint*omega/dble(ngtot) ! muffin-tin contribution do ias=1,natmtot is=idxis(ias) rfint=rfint+rfmtint(nrmt(is),nrmti(is),wr2mt(:,is),rfmt(:,ias)) end do end function elk-10.4.5/src/PaxHeaders/sort.f900000644000000000000000000000013214760372376013547 xustar0030 mtime=1740764414.982362602 30 atime=1740764413.821356574 30 ctime=1740764414.982362602 elk-10.4.5/src/sort.f900000644002504400250440000000132214760372376016267 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: sort ! !INTERFACE: subroutine sort(n,x) ! !INPUT/OUTPUT PARAMETERS: ! n : number of elements in array (in,integer) ! x : real array (inout,real(n)) ! !DESCRIPTION: ! Sorts elements of a real array into ascending order. See {\tt sortidx}. ! ! !REVISION HISTORY: ! Created May 2024 (JKD) !EOP !BOC implicit none integer, intent(in) :: n real(8), intent(inout) :: x(n) ! automatic arrays integer idx(n) real(8) xt(n) xt(1:n)=x(1:n) ! find the permutation index call sortidx(n,xt,idx) x(1:n)=xt(idx(1:n)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/gengvec.f900000644000000000000000000000013114760372376014175 xustar0030 mtime=1740764414.983362607 29 atime=1740764413.82235658 30 ctime=1740764414.983362607 elk-10.4.5/src/gengvec.f900000644002504400250440000000655614760372376016734 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2012 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: gengvec ! !INTERFACE: subroutine gengvec ! !USES: use modmain ! !DESCRIPTION: ! Generates a set of ${\bf G}$-vectors used for the Fourier transform of the ! charge density and potential and sorts them according to length. Integers ! corresponding to the vectors in lattice coordinates are stored, as well as ! the map from these integer coordinates to the ${\bf G}$-vector index. A map ! from the ${\bf G}$-vector set to the standard FFT array structure is also ! generated. Finally, the number of ${\bf G}$-vectors with magnitude less than ! {\tt gmaxvr} is determined. ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! local variables integer ig,jg,ifg,n1 integer i1,i2,i3,j1,j2,j3 real(8) v1(3),v2(3),v3(3) ! allocatable arrays integer, allocatable :: idx(:),ivg_(:,:) real(8), allocatable :: vgc_(:,:),gc_(:) if (gmaxvr < 0.d0) gmaxvr=abs(gmaxvr)*gkmax ! ensure |G| cut-off is at least twice |G+k| cut-off gmaxvr=max(gmaxvr,2.d0*gkmax+epslat) ! find the G-vector grid sizes call gridsize(avec,gmaxvr,npfftg,ngridg,ngtot,intgv) ! number of complex FFT elements for real-complex transforms n1=ngridg(1)/2+1 nfgrz=n1*ngridg(2)*ngridg(3) ! allocate local arrays allocate(idx(ngtot),ivg_(3,ngtot)) allocate(vgc_(3,ngtot),gc_(ngtot)) ig=0 do i1=intgv(1,1),intgv(2,1) v1(1:3)=dble(i1)*bvec(1:3,1) do i2=intgv(1,2),intgv(2,2) v2(1:3)=v1(1:3)+dble(i2)*bvec(1:3,2) do i3=intgv(1,3),intgv(2,3) v3(1:3)=v2(1:3)+dble(i3)*bvec(1:3,3) ig=ig+1 ! map from G-vector to (i1,i2,i3) index ivg_(1,ig)=i1; ivg_(2,ig)=i2; ivg_(3,ig)=i3 ! G-vector in Cartesian coordinates vgc_(1:3,ig)=v3(1:3) ! length of each G-vector gc_(ig)=sqrt(v3(1)**2+v3(2)**2+v3(3)**2) end do end do end do ! sort by vector length call sortidx(ngtot,gc_,idx) ! find the number of vectors with |G| <= gmaxvr ngvec=1 do ig=2,ngtot jg=idx(ig) if (gc_(jg) > gmaxvr) then ngvec=ig-1 exit end if end do ! allocate global G-vector arrays if (allocated(ivg)) deallocate(ivg) allocate(ivg(3,ngtot)) if (allocated(vgc)) deallocate(vgc) allocate(vgc(3,ngtot)) if (allocated(gc)) deallocate(gc) allocate(gc(ngtot)) ! reorder arrays and store globally do ig=1,ngtot jg=idx(ig) ivg(1:3,ig)=ivg_(1:3,jg) vgc(1:3,ig)=vgc_(1:3,jg) gc(ig)=gc_(jg) end do deallocate(idx,ivg_,vgc_,gc_) ! generate index arrays if (allocated(ivgig)) deallocate(ivgig) allocate(ivgig(intgv(1,1):intgv(2,1), & intgv(1,2):intgv(2,2), & intgv(1,3):intgv(2,3))) ivgig(:,:,:)=0 if (allocated(igfft)) deallocate(igfft) allocate(igfft(ngtot)) if (allocated(igrzf)) deallocate(igrzf) allocate(igrzf(nfgrz)) do ig=1,ngtot i1=ivg(1,ig); i2=ivg(2,ig); i3=ivg(3,ig) ! map from (i1,i2,i3) to G-vector index ivgig(i1,i2,i3)=ig ! Fourier transform index if (i1 >= 0) then j1=i1 else j1=ngridg(1)+i1 end if if (i2 >= 0) then j2=i2 else j2=ngridg(2)+i2 end if if (i3 >= 0) then j3=i3 else j3=ngridg(3)+i3 end if igfft(ig)=j3*ngridg(2)*ngridg(1)+j2*ngridg(1)+j1+1 ! map from real-complex FFT index to G-vector index if (i1 >= 0) then ifg=j3*ngridg(2)*n1+j2*n1+j1+1 igrzf(ifg)=ig end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/gengvc.f900000644000000000000000000000013114760372376014030 xustar0030 mtime=1740764414.985362618 29 atime=1740764413.82435659 30 ctime=1740764414.985362618 elk-10.4.5/src/gengvc.f900000644002504400250440000000270214760372376016554 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengvc use modmain implicit none ! local variables integer ig,ifg,n1 integer i1,i2,i3,j1,j2,j3 real(8) gk2 ! find optimal grid size for |G| < 2 gkmax gk2=2.d0*gkmax+epslat ngdgc(1:3)=int(gk2*sqrt(avec(1,1:3)**2+avec(2,1:3)**2+avec(3,1:3)**2)/pi)+1 ! find next largest FFT-compatible grid size call nfftifc(npfftgc,3,ngdgc) ! total number of points in coarse grid ngtc=ngdgc(1)*ngdgc(2)*ngdgc(3) ! find the number of vectors with |G| < 2 gkmax ngvc=ngvec do ig=2,ngvec if (gc(ig) > gk2) then ngvc=ig-1 exit end if end do ! number of complex FFT elements for real-complex transforms n1=ngdgc(1)/2+1 nfgrzc=n1*ngdgc(2)*ngdgc(3) ! Fourier transform index if (allocated(igfc)) deallocate(igfc) allocate(igfc(ngvc)) if (allocated(igrzfc)) deallocate(igrzfc) allocate(igrzfc(nfgrzc)) igrzfc(1:nfgrzc)=ngvc+1 do ig=1,ngvc i1=ivg(1,ig) i2=ivg(2,ig) i3=ivg(3,ig) if (i1 >= 0) then j1=i1 else j1=ngdgc(1)+i1 end if if (i2 >= 0) then j2=i2 else j2=ngdgc(2)+i2 end if if (i3 >= 0) then j3=i3 else j3=ngdgc(3)+i3 end if igfc(ig)=j3*ngdgc(2)*ngdgc(1)+j2*ngdgc(1)+j1+1 ! map from real-complex FFT index to G-vector index if (i1 >= 0) then ifg=j3*ngdgc(2)*n1+j2*n1+j1+1 igrzfc(ifg)=ig end if end do end subroutine elk-10.4.5/src/PaxHeaders/potnucl.f900000644000000000000000000000013214760372376014244 xustar0030 mtime=1740764414.987362628 30 atime=1740764413.825356595 30 ctime=1740764414.987362628 elk-10.4.5/src/potnucl.f900000644002504400250440000000307014760372376016766 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: potnucl ! !INTERFACE: subroutine potnucl(ptnucl,nr,r,zn,vn) ! !INPUT/OUTPUT PARAMETERS: ! ptnucl : .true. if the nucleus is a point charge (in,logical) ! nr : number of radial mesh points (in,integer) ! r : radial mesh (in,real(nr)) ! zn : nuclear charge (in,real) ! vn : potential on radial mesh (out,real(nr)) ! !DESCRIPTION: ! Computes the nuclear Coulomb potential on a radial mesh. The nuclear radius ! $R$ is estimated from the nuclear charge $Z$ and the potential is given by ! $$ V(r)=\begin{cases} ! Z(3R^2-r^2)/2R^3 & r= 1 if (lmaxi == 1) then do irc=1,nrci zsm=zsm+wr2cmt(irc,is)*(jlgpr(j,is,ig)*y0*cfmt(i,ias) & +jlgpr(j+1,is,ig)*(cfmt(i+1,ias)*ylm(2)+cfmt(i+2,ias)*ylm(3) & +cfmt(i+3,ias)*ylm(4))) i=i+4 j=j+2 end do else do irc=1,nrci z1=jlgpr(j,is,ig)*y0*cfmt(i,ias)+jlgpr(j+1,is,ig) & *(cfmt(i+1,ias)*ylm(2)+cfmt(i+2,ias)*ylm(3)+cfmt(i+3,ias)*ylm(4)) i=i+4 j=j+2 do l=2,lmaxi n=2*l lm=l**2+1 z1=z1+jlgpr(j,is,ig)*sum(cfmt(i:i+n,ias)*ylm(lm:lm+n)) i=i+n+1 j=j+1 end do zsm=zsm+wr2cmt(irc,is)*z1 end do end if ! outer part of muffin-tin, note that lmaxo >= 3 do irc=irco,nrc z1=jlgpr(j,is,ig)*y0*cfmt(i,ias)+jlgpr(j+1,is,ig) & *(cfmt(i+1,ias)*ylm(2)+cfmt(i+2,ias)*ylm(3)+cfmt(i+3,ias)*ylm(4)) & +jlgpr(j+2,is,ig) & *(cfmt(i+4,ias)*ylm(5)+cfmt(i+5,ias)*ylm(6)+cfmt(i+6,ias)*ylm(7) & +cfmt(i+7,ias)*ylm(8)+cfmt(i+8,ias)*ylm(9)) & +jlgpr(j+3,is,ig) & *(cfmt(i+9,ias)*ylm(10)+cfmt(i+10,ias)*ylm(11)+cfmt(i+11,ias)*ylm(12) & +cfmt(i+12,ias)*ylm(13)+cfmt(i+13,ias)*ylm(14)+cfmt(i+14,ias)*ylm(15)& +cfmt(i+15,ias)*ylm(16)) i=i+16 j=j+4 do l=4,lmaxo n=2*l lm=l**2+1 z1=z1+jlgpr(j,is,ig)*sum(cfmt(i:i+n,ias)*ylm(lm:lm+n)) i=i+n+1 j=j+1 end do zsm=zsm+wr2cmt(irc,is)*z1 end do zfgp(ig)=zfgp(ig)+conjg(sfacgp(ig,ias))*zsm end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/gencfun.f900000644000000000000000000000013214760372376014205 xustar0030 mtime=1740764414.990362643 30 atime=1740764413.828356611 30 ctime=1740764414.990362643 elk-10.4.5/src/gencfun.f900000644002504400250440000000405514760372376016733 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gencfun ! !INTERFACE: subroutine gencfun ! !USES: use modmain ! !DESCRIPTION: ! Generates the smooth characteristic function. This is the function which is ! 0 within the muffin-tins and 1 in the intersitial region and is constructed ! from radial step function form factors with $GG_{\rm max}\end{cases} $$ ! where $R_i$ is the muffin-tin radius of the $i$th species and $\Omega$ is ! the unit cell volume. Therefore the characteristic function in $G$-space is ! $$ \tilde{\Theta}({\bf G})=\delta_{G,0}-\sum_{ij}\exp(-i{\bf G}\cdot ! {\bf r}_{ij})\tilde{\Theta}_i(G), $$ ! where ${\bf r}_{ij}$ is the position of the $j$th atom of the $i$th species. ! ! !REVISION HISTORY: ! Created January 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ig,ifg real(8) v1,v2,v3,t1 ! allocatable arrays complex(8), allocatable :: zfft(:) allocate(zfft(ngtot)) zfft(1)=1.d0 zfft(2:ngtot)=0.d0 ! begin loop over species do is=1,nspecies ! loop over atoms do ia=1,natoms(is) v1=atposc(1,ia,is); v2=atposc(2,ia,is); v3=atposc(3,ia,is) do ig=1,ngtot ifg=igfft(ig) ! structure factor t1=vgc(1,ig)*v1+vgc(2,ig)*v2+vgc(3,ig)*v3 ! add to characteristic function in G-space zfft(ifg)=zfft(ifg)-ffacg(ig,is)*cmplx(cos(t1),-sin(t1),8) end do end do end do ! allocate global characteristic function arrays if (allocated(cfunig)) deallocate(cfunig) allocate(cfunig(ngvec)) if (allocated(cfunir)) deallocate(cfunir) allocate(cfunir(ngtot)) cfunig(1:ngvec)=zfft(igfft(1:ngvec)) ! Fourier transform to real-space call zfftifc(3,ngridg,1,zfft) cfunir(1:ngtot)=dble(zfft(1:ngtot)) deallocate(zfft) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rfirftoc.f900000644000000000000000000000013214760372376014376 xustar0030 mtime=1740764414.991362649 30 atime=1740764413.830356621 30 ctime=1740764414.991362649 elk-10.4.5/src/rfirftoc.f900000644002504400250440000000161714760372376017125 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfirftoc(rfir,rfirc) use modmain implicit none ! arguments real(8), intent(in) :: rfir(ngtot) real(8), intent(out) :: rfirc(ngtc) ! local variables integer ig,ifg ! allocatable arrays complex(8), allocatable :: zfft(:) ! automatic arrays complex(8) zfftc(nfgrzc) allocate(zfft(ngtot)) ! multiply by characteristic function and Fourier transform on fine grid zfft(1:ngtot)=rfir(1:ngtot)*cfunir(1:ngtot) call zfftifc(3,ngridg,-1,zfft) ! Fourier transform to coarse real-space grid do ifg=1,nfgrzc ig=igrzfc(ifg) if (ig <= ngvc) then zfftc(ifg)=zfft(igfft(ig)) else zfftc(ifg)=0.d0 end if end do deallocate(zfft) ! Fourier transform to real-space coarse grid call rzfftifc(3,ngdgc,1,rfirc,zfftc) end subroutine elk-10.4.5/src/PaxHeaders/zfirftoc.f900000644000000000000000000000013214760372376014406 xustar0030 mtime=1740764414.992362654 30 atime=1740764413.831356626 30 ctime=1740764414.992362654 elk-10.4.5/src/zfirftoc.f900000644002504400250440000000136714760372376017137 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zfirftoc(zfir,zfirc) use modmain implicit none ! arguments complex(8), intent(in) :: zfir(ngtot) complex(8), intent(out) :: zfirc(ngtc) ! local variables integer ig ! allocatable arrays complex(8), allocatable :: zfft(:) allocate(zfft(ngtot)) ! multiply by characteristic function and Fourier transform on fine grid zfft(1:ngtot)=zfir(1:ngtot)*cfunir(1:ngtot) call zfftifc(3,ngridg,-1,zfft) zfirc(1:ngtc)=0.d0 do ig=1,ngvc zfirc(igfc(ig))=zfft(igfft(ig)) end do ! Fourier transform to real-space coarse grid call zfftifc(3,ngdgc,1,zfirc) deallocate(zfft) end subroutine elk-10.4.5/src/PaxHeaders/zfirctof.f900000644000000000000000000000013214760372376014406 xustar0030 mtime=1740764414.993362659 30 atime=1740764413.833356637 30 ctime=1740764414.993362659 elk-10.4.5/src/zfirctof.f900000644002504400250440000000125214760372376017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zfirctof(zfirc,zfir) use modmain implicit none ! arguments complex(8), intent(in) :: zfirc(ngtc) complex(8), intent(out) :: zfir(ngtot) ! local variables integer ig ! automatic arrays complex(8) zfftc(ngtc) ! Fourier transform function on coarse grid to G-space zfftc(1:ngtc)=zfirc(1:ngtc) call zfftifc(3,ngdgc,-1,zfftc) ! Fourier transform to fine real-space grid do ig=1,ngvc zfir(igfft(ig))=zfftc(igfc(ig)) end do zfir(igfft(ngvc+1:ngtot))=0.d0 call zfftifc(3,ngridg,1,zfir) end subroutine elk-10.4.5/src/PaxHeaders/hflocal.f900000644000000000000000000000013214760372376014170 xustar0030 mtime=1740764414.995362669 30 atime=1740764413.835356647 30 ctime=1740764414.995362669 elk-10.4.5/src/hflocal.f900000644002504400250440000000355414760372376016721 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hflocal(vmt,vir,bmt,bir) use modmain implicit none ! arguments real(8), intent(out) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(out) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) ! local variables integer idm,is,ias integer np,nrc,nrci ! automatic arrays real(8) rfmt(npmtmax),rfir(ngtot) ! compute the Coulomb potential call potcoul ! convert to spherical coordinates and store in output arrays if (hybrid) then ! hybrid functional case call potxc(.true.,xctype,rhomt,rhoir,magmt,magir,taumt,tauir,exmt,exir,ecmt, & ecir,vxcmt,vxcir,bxcmt,bxcir,wxcmt,wxcir) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) np=npmt(is) rfmt(1:np)=vclmt(1:np,ias)+vxcmt(1:np,ias) call rfmtftoc(nrc,nrci,rfmt,vmt(:,ias)) call rbshtip(nrc,nrci,vmt(:,ias)) call rfcmtwr(nrc,nrci,wr2cmt(:,is),vmt(:,ias)) end do rfir(1:ngtot)=vclir(1:ngtot)+vxcir(1:ngtot) ! multiply interstitial potential by characteristic function and convert to ! coarse grid call rfirftoc(rfir,vir) if (spinpol) then do idm=1,ndmag do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) call rfmtftoc(nrc,nrci,bxcmt(:,ias,idm),bmt(:,ias,idm)) call rbshtip(nrc,nrci,bmt(:,ias,idm)) call rfcmtwr(nrc,nrci,wr2cmt(:,is),bmt(:,ias,idm)) end do call rfirftoc(bxcir(:,idm),bir(:,idm)) end do end if else ! normal Hartree-Fock case do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) call rfmtftoc(nrc,nrci,vclmt(:,ias),vmt(:,ias)) call rbshtip(nrc,nrci,vmt(:,ias)) call rfcmtwr(nrc,nrci,wr2cmt(:,is),vmt(:,ias)) end do call rfirftoc(vclir,vir) end if end subroutine elk-10.4.5/src/PaxHeaders/match.f900000644000000000000000000000013214760372376013654 xustar0030 mtime=1740764414.996362674 30 atime=1740764413.836356652 30 ctime=1740764414.996362674 elk-10.4.5/src/match.f900000644002504400250440000001167214760372376016405 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: match ! !INTERFACE: subroutine match(ngp,vgpc,gpc,sfacgp,apwalm) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ngp : number of G+p-vectors (in,integer) ! vgpc : G+p-vectors in Cartesian coordinates (in,real(3,ngkmax)) ! gpc : length of G+p-vectors (in,real(ngkmax)) ! sfacgp : structure factors of G+p-vectors (in,complex(ngkmax,natmtot)) ! apwalm : APW matching coefficients ! (out,complex(ngkmax,apwordmax,lmmaxapw,natmtot)) ! !DESCRIPTION: ! Computes the $({\bf G+p})$-dependent matching coefficients for the APW basis ! functions. Inside muffin-tin $\alpha$, the APW functions are given by ! $$ \phi^{\alpha}_{\bf G+p}({\bf r})=\sum_{l=0}^{l_{\rm max}} ! \sum_{m=-l}^{l}\sum_{j=1}^{M^{\alpha}_l}A^{\alpha}_{jlm}({\bf G+p}) ! u^{\alpha}_{jl}(r)Y_{lm}(\hat{{\bf r}}), $$ ! where $A^{\alpha}_{jlm}({\bf G+p})$ is the matching coefficient, ! $M^{\alpha}_l$ is the order of the APW and $u^{\alpha}_{jl}$ is the radial ! function. In the interstitial region, an APW function is a plane wave, ! $\exp(i({\bf G+p})\cdot{\bf r})/\sqrt{\Omega}$, where $\Omega$ is the unit ! cell volume. Ensuring continuity up to the $(M^{\alpha}_l-1)$th derivative ! across the muffin-tin boundary therefore requires that the matching ! coefficients satisfy ! $$ \sum_{j=1}^{M^{\alpha}_l}D_{ij}A^{\alpha}_{jlm}({\bf G+p})=b_i\;, $$ ! where ! $$ D_{ij}=\left.\frac{d^{i-1}u^{\alpha}_{jl}(r)}{dr^{i-1}} ! \right|_{r=R_{\alpha}} $$ ! and ! $$ b_i=\frac{4\pi i^l}{\sqrt{\Omega}}|{\bf G+p}|^{i-1}j^{(i-1)}_l ! (|{\bf G+p}|R_{\alpha})\exp(i({\bf G+p})\cdot{\bf r}_{\alpha})Y^*_{lm} ! (\widehat{{\bf G+p}}), $$ ! with ${\bf r}_{\alpha}$ the atomic position and $R_{\alpha}$ the muffin-tin ! radius. See routine {\tt wfmtfv}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) ! Fixed documentation, June 2006 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: ngp real(8), intent(in) :: vgpc(3,ngkmax),gpc(ngkmax) complex(8), intent(in) :: sfacgp(ngkmax,natmtot) complex(8), intent(out) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) ! local variables integer is,ia,ias,omax,ord integer l,lma,lmb,lm,io,jo integer nr,ir,igp,i,info real(8) t0,t1,t2 complex(8) z1,z2 ! automatic arrays integer ipiv(apwordmax) real(8) djl(0:lmaxapw,apwordmax,ngp) complex(8) a(apwordmax,apwordmax),ylmgp(lmmaxapw,ngp) complex(8) b(apwordmax,ngp*(2*lmaxapw+1)) ! external functions real(8), external :: polynm ! compute the spherical harmonics of the G+p-vectors do igp=1,ngp call genylmv(.true.,lmaxapw,vgpc(:,igp),ylmgp(:,igp)) end do t0=1.d0/sqrt(omega) ! loop over species do is=1,nspecies nr=nrmt(is) ! maximum APW order for this species omax=maxval(apword(1:lmaxapw,is)) ! special case of omax=1 if (omax == 1) then do igp=1,ngp t1=gpc(igp)*rmt(is) call sbessel(lmaxapw,t1,djl(:,1,igp)) end do do ia=1,natoms(is) ias=idxas(ia,is) do l=0,lmaxapw t1=t0/apwfr(nr,1,1,l,ias) lma=l**2+1; lmb=lma+2*l do igp=1,ngp z1=t1*djl(l,1,igp)*sfacgp(igp,ias) apwalm(igp,1,lma:lmb,ias)=z1*conjg(ylmgp(lma:lmb,igp)) end do end do end do cycle end if ! starting point on radial mesh for fitting polynomial of order npapw ir=nr-npapw+1 ! evaluate the spherical Bessel function derivatives for all G+p-vectors do igp=1,ngp t1=gpc(igp)*rmt(is) call sbessel(lmaxapw,t1,djl(:,1,igp)) t2=1.d0 do io=2,omax call sbesseldm(io-1,lmaxapw,t1,djl(:,io,igp)) t2=t2*gpc(igp) djl(0:lmaxapw,io,igp)=t2*djl(0:lmaxapw,io,igp) end do end do ! loop over atoms do ia=1,natoms(is) ias=idxas(ia,is) ! begin loop over l do l=0,lmaxapw ord=apword(l,is) ! set up matrix of derivatives do jo=1,ord a(1,jo)=apwfr(nr,1,jo,l,ias) do io=2,ord a(io,jo)=polynm(io-1,npapw,rsp(ir,is),apwfr(ir,1,jo,l,ias),rmt(is)) end do end do lma=l**2+1; lmb=lma+2*l ! set up target vectors i=0 do igp=1,ngp z1=t0*sfacgp(igp,ias) do lm=lma,lmb i=i+1 z2=z1*conjg(ylmgp(lm,igp)) b(1:ord,i)=djl(l,1:ord,igp)*z2 end do end do ! solve the general complex linear systems call zgesv(ord,i,a,apwordmax,ipiv,b,apwordmax,info) if (info /= 0) then write(*,*) write(*,'("Error(match): could not find APW matching coefficients")') write(*,'(" for species ",I4," and atom ",I4)') is,ia write(*,'(" ZGESV returned INFO = ",I8)') info write(*,*) stop end if i=0 do igp=1,ngp do lm=lma,lmb i=i+1 apwalm(igp,1:ord,lm,ias)=b(1:ord,i) end do end do ! end loop over l end do ! end loops over atoms and species end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/genvsig.f900000644000000000000000000000013014760372376014220 xustar0029 mtime=1740764414.99736268 30 atime=1740764413.838356663 29 ctime=1740764414.99736268 elk-10.4.5/src/genvsig.f900000644002504400250440000000130114760372376016737 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genvsig ! !INTERFACE: subroutine genvsig ! !USES: use modmain ! !DESCRIPTION: ! Generates the Fourier transform of the Kohn-Sham effective potential in the ! interstitial region. ! ! !REVISION HISTORY: ! Created January 2004 (JKD) !EOP !BOC implicit none ! automatic arrays complex(8) zfft(ngtc) ! Fourier transform intersitial potential to G-space zfft(1:ngtc)=vsirc(1:ngtc) call zfftifc(3,ngdgc,-1,zfft) ! store in global array vsig(1:ngvc)=zfft(igfc(1:ngvc)) end subroutine !EOC elk-10.4.5/src/PaxHeaders/zpotcoul.f900000644000000000000000000000013014760372376014435 xustar0029 mtime=1740764414.99936269 30 atime=1740764413.839356668 29 ctime=1740764414.99936269 elk-10.4.5/src/zpotcoul.f900000644002504400250440000002324214760372376017164 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: zpotcoul ! !INTERFACE: subroutine zpotcoul(iash,nrmt_,nrmti_,npmt_,ld1,rl,ngridg_,igfft_,ngp,gpc, & gclgp,ld2,jlgprmt,ylmgp,sfacgp,zrhoir,ld3,zvclmt,zvclir) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! iash : if iash > 0 then the homogeous solution is stored for this ! muffin-tin in the array zvclmt(:,natmtot+1) (in,integer) ! nrmt_ : number of radial points for each species (in,integer(nspecies)) ! nrmti_ : number of radial points on inner part (in,integer(nspecies)) ! npmt_ : total number of points in muffin-tins (in,integer(nspecies)) ! ld1 : leading dimension (in,integer) ! rl : r^l on radial mesh for each species ! (in,real(ld1,-lmaxo-1:lmaxo+2,nspecies)) ! ngridg_ : G-vector grid sizes (in,integer(3)) ! igfft_ : map from G-vector index to FFT array (in,integer(*)) ! ngp : number of G+p-vectors (in,integer) ! gpc : G+p-vector lengths (in,real(ngp)) ! gclgp : Coulomb Green's function in G+p-space (in,real(ngp)) ! ld2 : leading dimension (in,integer) ! jlgprmt : spherical Bessel functions for evergy G+p-vector and muffin-tin ! radius (in,real(0:lnpsd,ld2,nspecies)) ! ylmgp : spherical harmonics of the G+p-vectors (in,complex(lmmaxo,ngp)) ! sfacgp : structure factors of the G+p-vectors (in,complex(ld2,natmtot)) ! zrhoir : interstitial charge density (in,complex(*)) ! ld3 : leading dimension (in,integer) ! zvclmt : muffin-tin Coulomb potential, with the contribution from the ! isolated muffin-tin density precalculated and passed in ! (inout,complex(ld3,*)) ! zvclir : interstitial Coulomb potential (out,complex(*)) ! !DESCRIPTION: ! Calculates the Coulomb potential of a complex charge density by solving ! Poisson's equation using the method of M. Weinert, {\it J. Math. Phys.} ! {\bf 22}, 2433 (1981). First, the multipole moments of the muffin-tin charge ! are determined for the $j$th atom of the $i$th species by ! $$ q_{ij;lm}^{\rm MT}=\int_0^{R_i}r^{l+2}\rho_{ij;lm}(r)dr+z_{ij}Y_{00} ! \,\delta_{l,0}\;, $$ ! where $R_i$ is the muffin-tin radius and $z_{ij}$ is a point charge located ! at the atom center (usually the nuclear charge, which should be taken as ! {\bf negative}). Next, the multipole moments of the continuation of the ! interstitial density, $\rho^{\rm I}$, into the muffin-tin are found with ! $$ q_{ij;lm}^{\rm I}=4\pi i^l R_i^{l+3}\sum_{\bf G}\frac{j_{l+1}(GR_i)} ! {GR_i}\rho^{\rm I}({\bf G})\exp(i{\bf G}\cdot{\bf r}_{ij})Y_{lm}^* ! (\hat{\bf G}), $$ ! remembering that ! $$ \lim_{x\rightarrow 0}\frac{j_{l+n}(x)}{x^n}=\frac{1}{(2n+1)!!} ! \delta_{l,0} $$ ! should be used for the case ${\bf G}=0$. A pseudocharge is now constructed ! which is equal to the real density in the interstitial region and whose ! multipoles are the difference between the real and interstitial muffin-tin ! multipoles. This pseudocharge density is smooth in the sense that it can be ! expanded in terms of the finite set of ${\bf G}$-vectors. In each muffin-tin ! the pseudocharge has the form ! $$ \rho_{ij}^{\rm P}({\bf r})=\rho^{\rm I}({\bf r}-{\bf r}_{ij})+\sum_{lm} ! \rho_{ij;lm}^{\rm P}\frac{1}{R_i^{l+3}}\left(\frac{r}{R_i}\right)^l\left(1- ! \frac{r^2}{R_i^2}\right)^{N_i}Y_{lm}(\hat{\bf r}) $$ ! where ! $$ \rho_{ij;lm}^{\rm P}=\frac{(2l+2N_i+3)!!}{2^N_iN_i!(2l+1)!!}\left( ! q_{ij;lm}^{\rm MT}-q_{ij;lm}^{\rm I}\right) $$ ! and $N_i\approx\frac{1}{4}R_iG_{\rm max}$ is generally a good choice. ! The pseudocharge in reciprocal space is given by ! $$ \rho^{\rm P}({\bf G})=\rho^{\rm I}({\bf G})+\sum_{ij;lm}2^{N_i}N_i! ! \frac{4\pi(-i)^l}{\Omega R_i^l}\frac{j_{l+N_i+1}(GR_i)}{(GR_i)^{N_i+1}} ! \rho_{ij;lm}^{\rm P}\exp(-i{\bf G}\cdot{\bf r}_{ij})Y_{lm}(\hat{\bf G}) $$ ! which may be used for solving Poisson's equation directly ! $$ V^{\rm P}({\bf G})=\begin{cases} ! 4\pi\frac{\rho^{\rm P}({\bf G})}{G^2} & G>0 \\ ! 0 & G=0 \end{cases} $$ ! The usual Green's function approach is then employed to determine the ! potential in the muffin-tin sphere due to charge in the sphere. In other ! words ! $$ V_{ij;lm}^{\rm MT}(r)=\frac{4\pi}{2l+1}\left(\frac{1}{r^{l+1}}\int_0^r ! \rho_{ij;lm}^{\rm MT}(r'){r'}^{l+2}dr'+r^l\int_r^{R_i}\frac{ ! \rho_{ij;lm}^{\rm MT}(r')}{{r'}^{l-1}}dr'\right)+\frac{1}{Y_{00}} ! \frac{z_{ij}}{r}\delta_{l,0} $$ ! where the last term is the monopole arising from the point charge. All that ! remains is to add the homogenous solution of Poisson's equation, ! $$ V_{ij}^{\rm H}({\bf r})=\sum_{lm}V_{ij;lm}^{\rm H}\left(\frac{r} ! {R_i}\right)^lY_{lm}(\hat{\bf r}), $$ ! to the muffin-tin potential so that it is continuous at the muffin-tin ! boundary. Therefore the coefficients, $\rho_{ij;lm}^{\rm H}$, are given by ! $$ V_{ij;lm}^{\rm H}=4\pi i^l\sum_{\bf G}j_{l}(Gr)V^{\rm P}({\bf G}) ! \exp(i{\bf G}\cdot{\bf r}_{ij})Y_{lm}^*(\hat{\bf G})-V_{ij;lm}^{\rm MT} ! (R_i). $$ ! Finally note that the ${\bf G}$-vectors passed to the routine can represent ! vectors with a non-zero offset, ${\bf G}+{\bf p}$ say, which is required for ! calculating Coulomb matrix elements. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: iash,nrmt_(nspecies),nrmti_(nspecies),npmt_(nspecies) integer, intent(in) :: ld1 real(8), intent(in) :: rl(ld1,-lmaxo-1:lmaxo+2,nspecies) integer, intent(in) :: ngridg_(3),igfft_(*),ngp real(8), intent(in) :: gpc(ngp),gclgp(ngp) integer, intent(in) :: ld2 real(8), intent(in) :: jlgprmt(0:lnpsd,ld2,nspecies) complex(8), intent(in) :: ylmgp(lmmaxo,ngp),sfacgp(ld2,natmtot) complex(8), intent(in) :: zrhoir(*) integer, intent(in) :: ld3 complex(8), intent(inout) :: zvclmt(ld3,*) complex(8), intent(out) :: zvclir(*) ! local variables integer is,ia,ias integer nr,nri,iro,np integer l,lm,lma,lmb integer ig,jg,i,i0,i1 real(8) t1,t2,t3 complex(8) z1,z2 ! automatic arrays real(8) rl2(0:lmaxo) complex(8) qlm(lmmaxo,natmtot),zlm(lmmaxo),zhmt(ld3) ! external functions real(8), external :: factn2 ! compute the multipole moments from the muffin-tin potentials t1=1.d0/fourpi do ias=1,natmtot is=idxis(ias) i=npmt_(is)-lmmaxo do l=0,lmaxo t2=t1*dble(2*l+1)*rmtl(l+1,is) lma=l**2+1; lmb=lma+2*l qlm(lma:lmb,ias)=t2*zvclmt(i+lma:i+lmb,ias) end do end do ! Fourier transform density to G-space and store in zvclir call zcopy(ngridg_(1)*ngridg_(2)*ngridg_(3),zrhoir,1,zvclir,1) call zfftifc(3,ngridg_,-1,zvclir) ! subtract the multipole moments of the interstitial charge density do is=1,nspecies rl2(0:lmaxo)=rmtl(2:lmaxo+2,is) t1=rl2(0)*fourpi*y00 do ia=1,natoms(is) ias=idxas(ia,is) zlm(1:lmmaxo)=0.d0 do ig=1,ngp jg=igfft_(ig) if (gpc(ig) > epslat) then z1=zvclir(jg)*sfacgp(ig,ias)/gpc(ig) zlm(1)=zlm(1)+jlgprmt(1,ig,is)*t1*z1 do l=1,lmaxo lma=l**2+1; lmb=lma+2*l z2=jlgprmt(l+1,ig,is)*rl2(l)*z1 zlm(lma:lmb)=zlm(lma:lmb)+z2*conjg(ylmgp(lma:lmb,ig)) end do else t2=(fourpi/3.d0)*rmtl(3,is)*y00 zlm(1)=zlm(1)+t2*zvclir(jg) end if end do qlm(1:lmmaxo,ias)=qlm(1:lmmaxo,ias)-zlm(1:lmmaxo) end do end do ! find the smooth pseudocharge within the muffin-tin whose multipoles are the ! difference between the real muffin-tin and interstitial multipoles t1=factn2(2*lnpsd+1)/omega do ias=1,natmtot is=idxis(ias) do l=0,lmaxo t2=t1/(factn2(2*l+1)*rmtl(l,is)) lma=l**2+1; lmb=lma+2*l zlm(lma:lmb)=t2*qlm(lma:lmb,ias) end do ! add the pseudocharge and real interstitial densities in G-space do ig=1,ngp jg=igfft_(ig) if (gpc(ig) > epslat) then t2=gpc(ig)*rmt(is) t3=1.d0/t2**lnpsd z1=t3*fourpi*y00*zlm(1) do l=1,lmaxo lma=l**2+1; lmb=lma+2*l t3=t3*t2 z1=z1+t3*sum(zlm(lma:lmb)*ylmgp(lma:lmb,ig)) end do z2=jlgprmt(lnpsd,ig,is)*conjg(sfacgp(ig,ias)) zvclir(jg)=zvclir(jg)+z1*z2 else t2=fourpi*y00/factn2(2*lnpsd+1) zvclir(jg)=zvclir(jg)+t2*zlm(1) end if end do end do ! solve Poisson's equation in G+p-space for the pseudocharge do ig=1,ngp jg=igfft_(ig) zvclir(jg)=gclgp(ig)*zvclir(jg) end do ! match potentials at muffin-tin boundary by adding homogeneous solution do ias=1,natmtot is=idxis(ias) nr=nrmt_(is) nri=nrmti_(is) iro=nri+1 np=npmt_(is) ! find the spherical harmonic expansion of the interstitial potential at the ! muffin-tin radius zlm(1:lmmaxo)=0.d0 do ig=1,ngp z1=zvclir(igfft_(ig))*sfacgp(ig,ias) zlm(1)=zlm(1)+(jlgprmt(0,ig,is)*fourpi*y00)*z1 do l=1,lmaxo lma=l**2+1; lmb=lma+2*l z2=jlgprmt(l,ig,is)*z1 zlm(lma:lmb)=zlm(lma:lmb)+z2*conjg(ylmgp(lma:lmb,ig)) end do end do ! calculate the homogenous solution i=np-lmmaxo do l=0,lmaxi t1=1.d0/rmtl(l,is) do lm=l**2+1,(l+1)**2 z1=t1*(zlm(lm)-zvclmt(i+lm,ias)) i1=lmmaxi*(nri-1)+lm zhmt(lm:i1:lmmaxi)=z1*rl(1:nri,l,is) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zhmt(i0:i1:lmmaxo)=z1*rl(iro:nr,l,is) end do end do do l=lmaxi+1,lmaxo t1=1.d0/rmtl(l,is) do lm=l**2+1,(l+1)**2 z1=t1*(zlm(lm)-zvclmt(i+lm,ias)) i0=lmmaxi*nri+lm i1=lmmaxo*(nr-iro)+i0 zhmt(i0:i1:lmmaxo)=z1*rl(iro:nr,l,is) end do end do zvclmt(1:np,ias)=zvclmt(1:np,ias)+zhmt(1:np) ! store the homogenous solution if required if (iash > 0) then if (ias == iash) zvclmt(1:np,natmtot+1)=zhmt(1:np) end if end do ! Fourier transform interstitial potential to real-space call zfftifc(3,ngridg_,1,zvclir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/cpotcoul.f900000644000000000000000000000013214760372377014411 xustar0030 mtime=1740764415.000362695 30 atime=1740764413.841356678 30 ctime=1740764415.000362695 elk-10.4.5/src/cpotcoul.f900000644002504400250440000001100114760372377017124 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cpotcoul(nrmt_,nrmti_,npmt_,ld1,rl,ngridg_,igfft_,ngp,gpc,gclgp,ld2,& jlgprmt,ylmgp,sfacgp,crhoir,ld3,cvclmt,cvclir) use modmain use modphonon implicit none ! arguments integer, intent(in) :: nrmt_(nspecies),nrmti_(nspecies),npmt_(nspecies) integer, intent(in) :: ld1 real(8), intent(in) :: rl(ld1,-lmaxo-1:lmaxo+2,nspecies) integer, intent(in) :: ngridg_(3),igfft_(*),ngp real(8), intent(in) :: gpc(ngp),gclgp(ngp) integer, intent(in) :: ld2 real(8), intent(in) :: jlgprmt(0:lnpsd,ld2,nspecies) complex(8), intent(in) :: ylmgp(lmmaxo,ngp),sfacgp(ld2,natmtot) complex(4), intent(in) :: crhoir(*) integer, intent(in) :: ld3 complex(4), intent(inout) :: cvclmt(ld3,natmtot) complex(4), intent(out) :: cvclir(*) ! local variables integer is,ia,ias integer nr,nri,iro integer l,lm,lma,lmb integer ig,jg,i,i0,i1 real(8) t1,t2,t3 complex(8) z1,z2 ! automatic arrays real(8) rl2(0:lmaxo) complex(8) qlm(lmmaxo,natmtot),zlm(lmmaxo) ! external functions real(8), external :: factn2 ! compute the multipole moments from the muffin-tin potentials t1=1.d0/fourpi do ias=1,natmtot is=idxis(ias) i=npmt_(is)-lmmaxo do l=0,lmaxo t2=t1*dble(2*l+1)*rmtl(l+1,is) lma=l**2+1; lmb=lma+2*l qlm(lma:lmb,ias)=t2*cvclmt(i+lma:i+lmb,ias) end do end do ! Fourier transform density to G-space and store in zvclir call ccopy(ngridg_(1)*ngridg_(2)*ngridg_(3),crhoir,1,cvclir,1) call cfftifc(3,ngridg_,-1,cvclir) ! subtract the multipole moments of the interstitial charge density do is=1,nspecies rl2(0:lmaxo)=rmtl(2:lmaxo+2,is) t1=rl2(0)*fourpi*y00 do ia=1,natoms(is) ias=idxas(ia,is) zlm(1:lmmaxo)=0.d0 do ig=1,ngp jg=igfft_(ig) if (gpc(ig) > epslat) then z1=cvclir(jg)*sfacgp(ig,ias)/gpc(ig) zlm(1)=zlm(1)+jlgprmt(1,ig,is)*t1*z1 do l=1,lmaxo lma=l**2+1; lmb=lma+2*l z2=jlgprmt(l+1,ig,is)*rl2(l)*z1 zlm(lma:lmb)=zlm(lma:lmb)+z2*conjg(ylmgp(lma:lmb,ig)) end do else t2=(fourpi/3.d0)*rmtl(3,is)*y00 zlm(1)=zlm(1)+t2*cvclir(jg) end if end do qlm(1:lmmaxo,ias)=qlm(1:lmmaxo,ias)-zlm(1:lmmaxo) end do end do ! find the smooth pseudocharge within the muffin-tin whose multipoles are the ! difference between the real muffin-tin and interstitial multipoles t1=factn2(2*lnpsd+1)/omega do ias=1,natmtot is=idxis(ias) do l=0,lmaxo t2=t1/(factn2(2*l+1)*rmtl(l,is)) lma=l**2+1; lmb=lma+2*l zlm(lma:lmb)=t2*qlm(lma:lmb,ias) end do ! add the pseudocharge and real interstitial densities in G-space do ig=1,ngp jg=igfft_(ig) if (gpc(ig) > epslat) then t2=gpc(ig)*rmt(is) t3=1.d0/t2**lnpsd z1=t3*fourpi*y00*zlm(1) do l=1,lmaxo lma=l**2+1; lmb=lma+2*l t3=t3*t2 z1=z1+t3*sum(zlm(lma:lmb)*ylmgp(lma:lmb,ig)) end do z2=jlgprmt(lnpsd,ig,is)*conjg(sfacgp(ig,ias)) cvclir(jg)=cvclir(jg)+z1*z2 else t2=fourpi*y00/factn2(2*lnpsd+1) cvclir(jg)=cvclir(jg)+t2*zlm(1) end if end do end do ! solve Poisson's equation in G+p-space for the pseudocharge do ig=1,ngp jg=igfft_(ig) cvclir(jg)=gclgp(ig)*cvclir(jg) end do ! match potentials at muffin-tin boundary by adding homogeneous solution do ias=1,natmtot is=idxis(ias) nr=nrmt_(is) nri=nrmti_(is) iro=nri+1 ! find the spherical harmonic expansion of the interstitial potential at the ! muffin-tin radius zlm(1:lmmaxo)=0.d0 do ig=1,ngp z1=cvclir(igfft_(ig))*sfacgp(ig,ias) zlm(1)=zlm(1)+jlgprmt(0,ig,is)*fourpi*y00*z1 do l=1,lmaxo lma=l**2+1; lmb=lma+2*l z2=jlgprmt(l,ig,is)*z1 zlm(lma:lmb)=zlm(lma:lmb)+z2*conjg(ylmgp(lma:lmb,ig)) end do end do ! add the homogenous solution i=npmt_(is)-lmmaxo do l=0,lmaxi t1=1.d0/rmtl(l,is) do lm=l**2+1,(l+1)**2 z1=t1*(zlm(lm)-cvclmt(i+lm,ias)) i1=lmmaxi*(nri-1)+lm cvclmt(lm:i1:lmmaxi,ias)=cvclmt(lm:i1:lmmaxi,ias)+z1*rl(1:nri,l,is) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 cvclmt(i0:i1:lmmaxo,ias)=cvclmt(i0:i1:lmmaxo,ias)+z1*rl(iro:nr,l,is) end do end do do l=lmaxi+1,lmaxo t1=1.d0/rmtl(l,is) do lm=l**2+1,(l+1)**2 z1=t1*(zlm(lm)-cvclmt(i+lm,ias)) i0=lmmaxi*nri+lm i1=lmmaxo*(nr-iro)+i0 cvclmt(i0:i1:lmmaxo,ias)=cvclmt(i0:i1:lmmaxo,ias)+z1*rl(iro:nr,l,is) end do end do end do ! Fourier transform interstitial potential to real-space call cfftifc(3,ngridg_,1,cvclir) end subroutine elk-10.4.5/src/PaxHeaders/clebgor.f900000644000000000000000000000013214760372377014176 xustar0030 mtime=1740764415.001362701 30 atime=1740764413.843356689 30 ctime=1740764415.001362701 elk-10.4.5/src/clebgor.f900000644002504400250440000000325214760372377016722 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: clebgor ! !INTERFACE: real(8) function clebgor(j1,j2,j3,m1,m2,m3) ! !INPUT/OUTPUT PARAMETERS: ! j1, j2, j3 : angular momentum quantum numbers (in,integer) ! m1, m2, m3 : magnetic quantum numbers (in,integer) ! !DESCRIPTION: ! Returns the Clebsch-Gordon coefficients using the Wigner $3j$-symbols ! $$ C(J_1 J_2 J_3 | m_1 m_2 m_3)=(-1)^{J_1-J_2+m_3}\sqrt{2J_3+1} ! \begin{pmatrix} J_1 & J_2 & J_3 \\ m_1 & m_2 & -m_3 \end{pmatrix}. $$ ! Suitable for $J_i\le 50$. See {\tt wigner3j}. ! ! !REVISION HISTORY: ! Created September 2003 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: j1,j2,j3 integer, intent(in) :: m1,m2,m3 ! external functions real(8), external :: wigner3j if ((j1 < 0).or.(j2 < 0).or.(j3 < 0).or.(abs(m1) > j1).or.(abs(m2) > j2) & .or.(abs(m3) > j3)) then write(*,*) write(*,'("Error(clebgor): non-physical arguments :")') write(*,'("j1 = ",I8," j2 = ",I8," j3 = ",I8)') j1,j2,j3 write(*,'("m1 = ",I8," m2 = ",I8," m3 = ",I8)') m1,m2,m3 write(*,*) stop end if if ((j1 == 0).and.(j2 == 0).and.(j3 == 0)) then clebgor=1.d0 return end if if ((j1 > 50).or.(j2 > 50).or.(j3 > 50)) then write(*,*) write(*,'("Error(clebgor): angular momenta out of range : ",3I8)') j1,j2,j3 write(*,*) stop end if if ((m1+m2 /= m3).or.(j1+j2 < j3).or.(j2+j3 < j1).or.(j1+j3 < j2)) then clebgor=0.d0 return end if clebgor=sqrt(dble(2*j3+1))*wigner3j(j1,j2,j3,m1,m2,-m3) if (mod(j1-j2+m3,2) /= 0) clebgor=-clebgor end function !EOC elk-10.4.5/src/PaxHeaders/wigner3j.f900000644000000000000000000000013214760372377014311 xustar0030 mtime=1740764415.003362711 30 atime=1740764413.844356694 30 ctime=1740764415.003362711 elk-10.4.5/src/wigner3j.f900000644002504400250440000000501714760372377017036 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: wigner3j ! !INTERFACE: real(8) function wigner3j(j1,j2,j3,m1,m2,m3) ! !INPUT/OUTPUT PARAMETERS: ! j1, j2, j3 : angular momentum quantum numbers (in,integer) ! m1, m2, m3 : magnetic quantum numbers (in,integer) ! !DESCRIPTION: ! Returns the Wigner $3j$-symbol. There are many equivalent formulae for ! the $3j$-symbols, the following provides high accuracy for $j\le 50$ ! \begin{align*} ! &\begin{pmatrix} j_1 & j_2 & j_3 \\ m_1 & m_2 & m_3 \end{pmatrix}= \\ ! &(-1)^{j1+j2+m3}\sqrt{\frac{(j_1+m_1)!\,(j_2+m_2)!\,(j_3+m_3)!\, ! (j_3-m_3)!\,(j_1-m_1)!\,(j_2-m_2)!}{(j_2-j_1+j_3)!\,(j_1-j_2+j_3)!\, ! (j_1+j_2-j_3)!\,(1+j_1+j_2+j_3)!}}\,\sum_k(-1)^k \\ ! &\frac{(j_2-j_1+j_3)!\,(j_1-j_2+j_3)!\,(j_1+j_2-j_3)!}{(j_3-j_1-m_2+k)!\, ! (j_3-j_2+m_1+k)!\,(j_1+j_2-j_3-k)!\,k!\,(j_1-m_1-k)!\,(j_2+m_2-k)!}, ! \end{align*} ! where the sum is over all integers $k$ for which the factorials in the ! summand are non-negative. ! ! !REVISION HISTORY: ! Created November 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: j1,j2,j3 integer, intent(in) :: m1,m2,m3 ! local variables integer k,k1,k2,l1,l2,l3,n1,n2 real(8) sgn,sm,t1 ! external functions real(8), external :: factn,factr ! check input variables if ((j1 < 0).or.(j2 < 0).or.(j3 < 0).or.(abs(m1) > j1).or.(abs(m2) > j2) & .or.(abs(m3) > j3)) then write(*,*) write(*,'("Error(wigner3j): invalid arguments :")') write(*,'("j1 = ",I8," j2 = ",I8," j3 = ",I8)') j1,j2,j3 write(*,'("m1 = ",I8," m2 = ",I8," m3 = ",I8)') m1,m2,m3 write(*,*) stop end if if ((j1 == 0).and.(j2 == 0).and.(j3 == 0)) then wigner3j=1.d0 return end if if ((j1 > 50).or.(j2 > 50).or.(j3 > 50)) then write(*,*) write(*,'("Error(wigner3j): angular momenta out of range : ",3I8)') j1,j2,j3 write(*,*) stop end if l1=j2-j1+j3 l2=j1-j2+j3 l3=j1+j2-j3 if ((m1+m2+m3 /= 0).or.(l1 < 0).or.(l2 < 0).or.(l3 < 0)) then wigner3j=0.d0 return end if n1=j1-m1 n2=j2+m2 k1=max(0,n1-l2,n2-l1) k2=min(l3,n1,n2) if (mod(k1-j1+j2+m3,2) /= 0) then sgn=-1.d0 else sgn=1.d0 end if sm=0.d0 do k=k1,k2 t1=sgn*factr(l1,l1-n2+k)*factr(l2,l2-n1+k)*factr(l3,l3-k) sm=sm+t1/(factn(k)*factn(n1-k)*factn(n2-k)) sgn=-sgn end do t1=factr(j1+m1,l1)*factr(j2+m2,l2)*factr(j3+m3,l3) t1=t1*factr(j3-m3,1+j1+j2+j3)*factn(j1-m1)*factn(j2-m2) wigner3j=sm*sqrt(t1) end function !EOC elk-10.4.5/src/PaxHeaders/zfmtftoc.f900000644000000000000000000000013214760372377014415 xustar0030 mtime=1740764415.004362716 30 atime=1740764413.846356704 30 ctime=1740764415.004362716 elk-10.4.5/src/zfmtftoc.f900000644002504400250440000000123514760372377017140 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine zfmtftoc(nrc,nrci,zfmt,zfcmt) use modmain implicit none ! arguments integer, intent(in) :: nrc,nrci complex(8), intent(in) :: zfmt(*) complex(8), intent(out) :: zfcmt(*) ! local variables integer irc,i,j,m,n i=1 j=1 m=lmmaxi*lradstp n=lmmaxi-1 do irc=1,nrci zfcmt(i:i+n)=zfmt(j:j+n) i=i+lmmaxi j=j+m end do j=j+(lradstp-1)*(lmmaxo-lmmaxi) m=lmmaxo*lradstp n=lmmaxo-1 do irc=nrci+1,nrc zfcmt(i:i+n)=zfmt(j:j+n) i=i+lmmaxo j=j+m end do end subroutine elk-10.4.5/src/PaxHeaders/writeefield.f900000644000000000000000000000013214760372377015064 xustar0030 mtime=1740764415.005362721 30 atime=1740764413.847356709 30 ctime=1740764415.005362721 elk-10.4.5/src/writeefield.f900000644002504400250440000000206514760372377017611 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeefield(fnum) use modmain implicit none ! arguments integer, intent(in) :: fnum ! local variables integer is,ia,ias,i real(8) efc(3),t1 if (natmtot == 0) return ! determine the average electric field in each muffin-tin call efieldmt ! write the electric fields to file write(fnum,*) write(fnum,'("Average electric field in each muffin-tin")') do is=1,nspecies write(fnum,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(fnum,'(" atom ",I4,T30,": ",3G18.10)') ia,efcmt(:,ias) end do end do ! compute the average electric field do i=1,3 efc(i)=sum(efcmt(i,1:natmtot))/dble(natmtot) end do write(fnum,*) write(fnum,'("Average of muffin-tin electric fields :")') write(fnum,'(3G18.10)') efc t1=norm2(efc(:)) write(fnum,'(" magnitude : ",G18.10)') t1 write(fnum,'(" volts/nanometer : ",G18.10)') t1*ef_si/1.d9 end subroutine elk-10.4.5/src/PaxHeaders/potcoul.f900000644000000000000000000000013114760372377014245 xustar0030 mtime=1740764415.007362732 29 atime=1740764413.84935672 30 ctime=1740764415.007362732 elk-10.4.5/src/potcoul.f900000644002504400250440000000525714760372377017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: potcoul ! !INTERFACE: subroutine potcoul ! !USES: use modmain use modomp ! !DESCRIPTION: ! Calculates the Coulomb potential of the real charge density stored in the ! global variables {\tt rhomt} and {\tt rhoir} by solving Poisson's equation. ! These variables are coverted to complex representations and passed to the ! routine {\tt zpotcoul}. ! ! !REVISION HISTORY: ! Created April 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ias,nthd integer nr,nri,iro,i0,i1 ! allocatable arrays complex(8), allocatable :: zrhomt(:,:),zrhoir(:) complex(8), allocatable :: zvclmt(:,:),zvclir(:) allocate(zrhomt(npmtmax,natmtot)) ! convert real muffin-tin charge density to complex spherical harmonic expansion call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call rtozfmt(nrmt(is),nrmti(is),rhomt(:,ias),zrhomt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! solve the complex Poisson's equation in the muffin-tins allocate(zvclmt(npmtmax,natmtot)) call genzvclmt(nrmt,nrmti,nrmtmax,rlmt,wprmt,npmtmax,zrhomt,zvclmt) deallocate(zrhomt) ! add the nuclear monopole potentials do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 i1=lmmaxi*(nri-1)+1 zvclmt(1:i1:lmmaxi,ias)=zvclmt(1:i1:lmmaxi,ias)+vcln(1:nri,is) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zvclmt(i0:i1:lmmaxo,ias)=zvclmt(i0:i1:lmmaxo,ias)+vcln(iro:nr,is) end do ! apply atomic displacement potential if required if (tatdisp) call zvcldisp(zvclmt) allocate(zrhoir(ngtot),zvclir(ngtot)) ! store real interstitial charge density in complex array zrhoir(1:ngtot)=rhoir(1:ngtot) ! solve Poisson's equation in the entire unit cell call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gc,gclg,ngvec, & jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir) deallocate(zrhoir) ! convert complex muffin-tin potential to real spherical harmonic expansion call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ias,is) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) call ztorfmt(nrmt(is),nrmti(is),zvclmt(:,ias),vclmt(:,ias)) end do !$OMP END DO NOWAIT ! store complex interstitial potential in real array !$OMP SINGLE vclir(1:ngtot)=dble(zvclir(1:ngtot)) !$OMP END SINGLE !$OMP END PARALLEL call freethd(nthd) deallocate(zvclmt,zvclir) ! apply constant electric field if required if (tefield) call potefield end subroutine !EOC elk-10.4.5/src/PaxHeaders/eveqnfvz.f900000644000000000000000000000013214760372377014425 xustar0030 mtime=1740764415.008362737 30 atime=1740764413.850356725 30 ctime=1740764415.008362737 elk-10.4.5/src/eveqnfvz.f900000644002504400250440000000323314760372377017150 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnfvz(nmatp,h,o,evalfv,evecfv) use modmain use modomp implicit none ! arguments integer, intent(in) :: nmatp complex(8), intent(in) :: h(*),o(*) real(8), intent(out) :: evalfv(nstfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv) ! local variables integer nb,lwork,nts integer m,info,nthd real(8) vl,vu real(8) ts0,ts1 ! automatic arrays integer iwork(5*nmatp),ifail(nmatp) real(8) w(nmatp),rwork(7*nmatp) ! allocatable arrays complex(8), allocatable :: work(:) ! external functions integer, external :: ilaenv call timesec(ts0) ! find the optimal blocksize for allocating the work array nb=ilaenv(1,'ZHETRD','U',nmatp,-1,-1,-1) nb=max(nb,1) lwork=(nb+1)*nmatp allocate(work(lwork)) ! enable MKL parallelism call holdthd(maxthdmkl,nthd) nts=mkl_set_num_threads_local(nthd) ! diagonalise the matrix call zhegvx(1,'V','I','U',nmatp,h,nmatp,o,nmatp,vl,vu,1,nstfv,evaltol,m,w, & evecfv,nmatmax,work,lwork,rwork,iwork,ifail,info) nts=mkl_set_num_threads_local(0) call freethd(nthd) if (info /= 0) then write(*,*) write(*,'("Error(eveqnfvz): diagonalisation failed")') write(*,'(" ZHEGVX returned INFO = ",I8)') info if (info > nmatp) then write(*,'(" The leading minor of the overlap matrix of order ",I8)') & info-nmatp write(*,'(" is not positive definite")') write(*,'(" Order of overlap matrix : ",I8)') nmatp end if write(*,*) stop end if evalfv(1:nstfv)=w(1:nstfv) deallocate(work) call timesec(ts1) !$OMP ATOMIC timefv=timefv+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/rfmtint.f900000644000000000000000000000013214760372377014244 xustar0030 mtime=1740764415.009362742 30 atime=1740764413.852356735 30 ctime=1740764415.009362742 elk-10.4.5/src/rfmtint.f900000644002504400250440000000106114760372377016764 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure real(8) function rfmtint(nr,nri,wr,rfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr),rfmt(*) ! local variables integer iro,i0,i1 i1=lmmaxi*(nri-1)+1 rfmtint=sum(wr(1:nri)*rfmt(1:i1:lmmaxi)) iro=nri+1 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 rfmtint=rfmtint+sum(wr(iro:nr)*rfmt(i0:i1:lmmaxo)) rfmtint=fourpi*y00*rfmtint end function elk-10.4.5/src/PaxHeaders/zfmtint.f900000644000000000000000000000013114760372377014253 xustar0030 mtime=1740764415.010362747 29 atime=1740764413.85335674 30 ctime=1740764415.010362747 elk-10.4.5/src/zfmtint.f900000644002504400250440000000113614760372377016777 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure complex(8) function zfmtint(nr,nri,wr,zfmt) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: wr(nr) complex(8), intent(in) :: zfmt(*) ! local variables integer iro,i0,i1 i1=lmmaxi*(nri-1)+1 zfmtint=sum(wr(1:nri)*zfmt(1:i1:lmmaxi)) iro=nri+1 i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zfmtint=zfmtint+sum(wr(iro:nr)*zfmt(i0:i1:lmmaxo)) zfmtint=fourpi*y00*zfmtint end function elk-10.4.5/src/PaxHeaders/rbsht.f900000644000000000000000000000013214760372377013703 xustar0030 mtime=1740764415.012362757 30 atime=1740764413.855356751 30 ctime=1740764415.012362757 elk-10.4.5/src/rbsht.f900000644002504400250440000000127714760372377016434 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rbsht(nr,nri,rfmt1,rfmt2) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: rfmt1(*) real(8), intent(out) :: rfmt2(*) ! local variables integer i ! transform the inner part of the muffin-tin call dgemm('N','N',lmmaxi,nri,lmmaxi,1.d0,rbshti,lmmaxi,rfmt1,lmmaxi,0.d0, & rfmt2,lmmaxi) ! transform the outer part of the muffin-tin i=lmmaxi*nri+1 call dgemm('N','N',lmmaxo,nr-nri,lmmaxo,1.d0,rbshto,lmmaxo,rfmt1(i),lmmaxo, & 0.d0,rfmt2(i),lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/rfsht.f900000644000000000000000000000013214760372377013707 xustar0030 mtime=1740764415.013362763 30 atime=1740764413.856356756 30 ctime=1740764415.013362763 elk-10.4.5/src/rfsht.f900000644002504400250440000000127714760372377016440 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfsht(nr,nri,rfmt1,rfmt2) use modmain implicit none ! arguments integer, intent(in) :: nr,nri real(8), intent(in) :: rfmt1(*) real(8), intent(out) :: rfmt2(*) ! local variables integer i ! transform the inner part of the muffin-tin call dgemm('N','N',lmmaxi,nri,lmmaxi,1.d0,rfshti,lmmaxi,rfmt1,lmmaxi,0.d0, & rfmt2,lmmaxi) ! transform the outer part of the muffin-tin i=lmmaxi*nri+1 call dgemm('N','N',lmmaxo,nr-nri,lmmaxo,1.d0,rfshto,lmmaxo,rfmt1(i),lmmaxo, & 0.d0,rfmt2(i),lmmaxo) end subroutine elk-10.4.5/src/PaxHeaders/olprad.f900000644000000000000000000000013214760372377014042 xustar0030 mtime=1740764415.014362768 30 atime=1740764413.857356761 30 ctime=1740764415.014362768 elk-10.4.5/src/olprad.f900000644002504400250440000000362014760372377016565 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: olprad ! !INTERFACE: subroutine olprad ! !USES: use modmain use modomp ! !DESCRIPTION: ! Calculates the radial overlap integrals of the APW and local-orbital basis ! functions. In other words, for atom $\alpha$, it computes integrals of the ! form ! $$ o^{\alpha}_{qp}=\int_0^{R_i}u^{\alpha}_{q;l_p}(r)v^{\alpha}_p(r)r^2dr $$ ! and ! $$ o^{\alpha}_{pp'}=\int_0^{R_i}v^{\alpha}_p(r)v^{\alpha}_{p'}(r)r^2dr, ! \quad l_p=l_{p'} $$ ! where $u^{\alpha}_{q;l}$ is the $q$th APW radial function for angular ! momentum $l$; and $v^{\alpha}_p$ is the $p$th local-orbital radial function ! and has angular momentum $l_p$. ! ! !REVISION HISTORY: ! Created November 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ias,nr,nthd integer ilo,jlo,l,io ! loop over atoms call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is,nr,ilo,jlo,l,io) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) ! loop over local-orbitals do ilo=1,nlorb(is) l=lorbl(ilo,is) !-------------------------------------! ! APW-local-orbital integrals ! !-------------------------------------! do io=1,apword(l,is) oalo(io,ilo,ias)=sum(apwfr(1:nr,1,io,l,ias)*lofr(1:nr,1,ilo,ias) & *wr2mt(1:nr,is)) end do !-----------------------------------------------! ! local-orbital-local-orbital integrals ! !-----------------------------------------------! do jlo=1,nlorb(is) if (lorbl(jlo,is) == l) then ololo(ilo,jlo,ias)=sum(lofr(1:nr,1,ilo,ias)*lofr(1:nr,1,jlo,ias) & *wr2mt(1:nr,is)) end if end do end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/checkrst.f900000644000000000000000000000013214760372377014367 xustar0030 mtime=1740764415.015362773 30 atime=1740764413.859356772 30 ctime=1740764415.015362773 elk-10.4.5/src/checkrst.f900000644002504400250440000000117214760372377017112 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine checkrst use modmain use modmpi use moddelf implicit none ! check for RESTART file (only MPI master process) if (mp_mpi) then inquire(file='RESTART',exist=trestart) if (trestart) then write(*,'("Info(checkrst): RESTART file exists")') ! delete the RESTART file call delfile('RESTART') end if end if ! broadcast trestart from master process to all other processes call mpi_bcast(trestart,1,mpi_logical,0,mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/writegsvars.f900000644000000000000000000000013214760372377015141 xustar0030 mtime=1740764415.017362784 30 atime=1740764413.860356777 30 ctime=1740764415.017362784 elk-10.4.5/src/writegsvars.f900000644002504400250440000000141714760372377017666 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writegsvars use modmain use modvars implicit none call writevars('engytot',rv=engytot) call writevars('engyx',rv=engyx) call writevars('engyc',rv=engyc) call writevars('efermi',rv=efermi) call writevars('evalsum',rv=evalsum) call writevars('engykn',rv=engykn) call writevars('fermidos',rv=fermidos) call writevars('bandgap',nv=2,rva=bandgap) if (spinpol) then call writevars('momtot',nv=ndmag,rva=momtot) call writevars('momtotm',rv=momtotm) call writevars('mommt',nv=3*natmtot,rva=mommt) end if if (tforce) then call writevars('forcetot',nv=3*natmtot,rva=forcetot) end if end subroutine elk-10.4.5/src/PaxHeaders/trimrfg.f900000644000000000000000000000013214760372377014233 xustar0030 mtime=1740764415.019362794 30 atime=1740764413.862356787 30 ctime=1740764415.019362794 elk-10.4.5/src/trimrfg.f900000644002504400250440000000107614760372377016761 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine trimrfg(rfir) use modmain implicit none ! arguments real(8), intent(inout) :: rfir(ngtot) ! automatic arrays complex(8) zfft(nfgrz) ! Fourier transform function to G-space call rzfftifc(3,ngridg,-1,rfir,zfft) ! zero the components for |G| > 2 gkmax where(igrzf(1:nfgrz) > ngvc) zfft(1:nfgrz)=0.d0 ! Fourier transform back to real-space call rzfftifc(3,ngridg,1,rfir,zfft) end subroutine elk-10.4.5/src/PaxHeaders/writemix.f900000644000000000000000000000013214760372377014431 xustar0030 mtime=1740764415.020362799 30 atime=1740764413.864356798 30 ctime=1740764415.020362799 elk-10.4.5/src/writemix.f900000644002504400250440000000072714760372377017161 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 Eddie Harris-Lee, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writemix(nwork,work) use modmain implicit none ! arguments integer, intent(in) :: nwork real(8), intent(in) :: work(nwork) open(80,file='MIXWORK'//trim(filext),form='UNFORMATTED',action='WRITE') write(80) iscl write(80) nwork write(80) work close(80) end subroutine elk-10.4.5/src/PaxHeaders/readmix.f900000644000000000000000000000013214760372377014212 xustar0030 mtime=1740764415.021362804 30 atime=1740764413.865356803 30 ctime=1740764415.021362804 elk-10.4.5/src/readmix.f900000644002504400250440000000161114760372377016733 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 Eddie Harris-Lee, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readmix(iscl0,nwork,work) use modmain implicit none ! arguments integer, intent(out) :: iscl0 integer, intent(in) :: nwork real(8), intent(out) :: work(nwork) ! local variables integer ios,nwork_ open(80,file='MIXWORK'//trim(filext),form='UNFORMATTED',action='READ', & status='OLD',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readmix): error opening ",A)') 'MIXWORK'//trim(filext) write(*,*) stop end if read(80) iscl0 read(80) nwork_ if (nwork /= nwork_) then write(*,*) write(*,'("Error(readmix): differing nwork")') write(*,'(" current : ",I12)') nwork write(*,'(" MIXWORK.OUT : ",I12)') nwork_ write(*,*) stop end if read(80) work close(80) end subroutine elk-10.4.5/src/PaxHeaders/phdisp.f900000644000000000000000000000013214760372377014050 xustar0030 mtime=1740764415.023362815 30 atime=1740764413.867356813 30 ctime=1740764415.023362815 elk-10.4.5/src/phdisp.f900000644002504400250440000000316714760372377016601 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine phdisp use modmain use modphonon implicit none ! local variables integer iq,i,iv real(8) wmin,wmax,t1 ! allocatable arrays real(8), allocatable :: wq(:,:) complex(8), allocatable :: dq(:,:),ev(:,:) ! initialise universal variables call init0 call init2 call initph ! allocate local arrays allocate(wq(nbph,npp1d),dq(nbph,nbph),ev(nbph,nbph)) ! generate a set of q-point vectors along a path in the Brillouin zone call plotpt1d(bvec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) ! compute the phonon frequencies along the path do iq=ip01d,npp1d ! compute the dynamical matrix at this particular q-point call dynrtoq(vplp1d(:,iq),dynr,dq) ! find the phonon frequencies and eigenvectors call dynev(dq,wq(:,iq),ev) end do ! find the minimum and maximum phonon frequencies wmin=minval(wq(1,:)) wmax=maxval(wq(nbph,:)) t1=(wmax-wmin)*0.5d0 wmin=wmin-t1 wmax=wmax+t1 ! output the vertex location lines open(50,file='PHDLINES.OUT',form='FORMATTED') do iv=1,nvp1d write(50,'(2G18.10)') dvp1d(iv),wmin write(50,'(2G18.10)') dvp1d(iv),wmax write(50,*) end do close(50) ! output the phonon dispersion open(50,file='PHDISP.OUT',form='FORMATTED') do i=1,nbph do iq=ip01d,npp1d write(50,'(2G18.10)') dpp1d(iq),wq(i,iq) end do write(50,*) end do close(50) write(*,*) write(*,'("Info(phdisp):")') write(*,'(" phonon dispersion written to PHDISP.OUT")') write(*,'(" vertex location lines written to PHDLINES.OUT")') deallocate(dq,ev) end subroutine elk-10.4.5/src/PaxHeaders/phdos.f900000644000000000000000000000013014760372377013674 xustar0029 mtime=1740764415.02436282 30 atime=1740764413.868356818 29 ctime=1740764415.02436282 elk-10.4.5/src/phdos.f900000644002504400250440000000743014760372377016424 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine phdos use modmain use modphonon use modtest implicit none ! local variables integer iq,i,iw integer i1,i2,i3 real(8) wmin,wmax,wd,dw real(8) tmax,temp(ntemp),s(ntemp) real(8) v(3),t1,t2 ! allocatable arrays real(8), allocatable :: wq(:),w(:),gw(:),f(:) complex(8), allocatable :: dq(:,:),ev(:,:) ! external functions real(8), external :: splint ! initialise universal variables call init0 call init2 call initph allocate(wq(nbph),w(nwplot),gw(nwplot),f(nwplot)) allocate(dq(nbph,nbph),ev(nbph,nbph)) ! find the minimum and maximum frequencies wmin=0.d0 wmax=0.d0 do iq=1,nqpt call dynev(dynq(:,:,iq),wq,ev) wmin=min(wmin,wq(1)) wmax=max(wmax,wq(nbph)) end do t1=(wmax-wmin)*0.1d0 wmin=wmin-t1 wmax=wmax+t1 wd=wmax-wmin if (wd < 1.d-8) wd=1.d0 dw=wd/dble(nwplot) ! generate energy grid do iw=1,nwplot w(iw)=dw*dble(iw-1)+wmin end do gw(:)=0.d0 do i1=0,ngrkf-1 v(1)=dble(i1)/dble(ngrkf) do i2=0,ngrkf-1 v(2)=dble(i2)/dble(ngrkf) do i3=0,ngrkf-1 v(3)=dble(i3)/dble(ngrkf) ! compute the dynamical matrix at this particular q-point call dynrtoq(v,dynr,dq) ! find the phonon frequencies call dynev(dq,wq,ev) do i=1,nbph t1=(wq(i)-wmin)/dw+1.d0 iw=nint(t1) if ((iw >= 1).and.(iw <= nwplot)) then gw(iw)=gw(iw)+1.d0 end if end do end do end do end do t1=1.d0/(dw*dble(ngrkf)**3) gw(:)=t1*gw(:) ! smooth phonon DOS if required if (nswplot > 0) call fsmooth(nswplot,nwplot,gw) ! write phonon DOS to file open(50,file='PHDOS.OUT',form='FORMATTED') do iw=1,nwplot write(50,'(2G18.10)') w(iw),gw(iw) end do close(50) write(*,*) write(*,'("Info(phdos):")') write(*,'(" phonon density of states written to PHDOS.OUT")') !-------------------------------------------! ! thermodynamic properties from DOS ! !-------------------------------------------! ! maximum temperature tmax=wmax/kboltz ! temperature grid do i=1,ntemp temp(i)=tmax*dble(i)/dble(ntemp) end do open(50,file='THERMO.OUT',form='FORMATTED') write(50,*) write(50,'("(All quantities are per unit cell)")') ! zero point energy do iw=1,nwplot f(iw)=gw(iw)*w(iw) end do t1=splint(nwplot,w,f) t1=0.5d0*t1 write(50,*) write(50,'("Zero-point energy : ",G18.10)') t1 ! vibrational energy write(50,*) write(50,'("Vibrational energy vs. temperature :")') do i=1,ntemp do iw=1,nwplot t1=w(iw)/(2.d0*kboltz*temp(i)) if (t1 > 0.d0) then f(iw)=gw(iw)*w(iw)*cosh(t1)/sinh(t1) else f(iw)=0.d0 end if end do t1=splint(nwplot,w,f) t1=0.5d0*t1 write(50,'(2G18.10)') temp(i),t1 s(i)=t1 end do ! free energy write(50,*) write(50,'("Free energy vs. temperature :")') do i=1,ntemp do iw=1,nwplot t1=2.d0*sinh(w(iw)/(2.d0*kboltz*temp(i))) if (t1 > 0.d0) then f(iw)=gw(iw)*log(t1) else f(iw)=0.d0 end if end do t1=splint(nwplot,w,f) t1=kboltz*temp(i)*t1 write(50,'(2G18.10)') temp(i),t1 ! compute entropy from S = (F-E)/T s(i)=(s(i)-t1)/temp(i) end do ! entropy write(50,*) write(50,'("Entropy vs. temperature :")') do i=1,ntemp write(50,'(2G18.10)') temp(i),s(i) end do ! heat capacity write(50,*) write(50,'("Heat capacity vs. temperature :")') do i=1,ntemp do iw=1,nwplot t1=w(iw)/(kboltz*temp(i)) t2=exp(t1)-1.d0 if (abs(t2) > 1.d-14) then f(iw)=gw(iw)*(t1**2)*(t2+1.d0)/t2**2 else f(iw)=0.d0 end if end do t1=splint(nwplot,w,f) t1=kboltz*t1 write(50,'(2G18.10)') temp(i),t1 end do close(50) write(*,'(" thermodynamic properties written to THERMO.OUT")') ! write phonon DOS to test file call writetest(210,'phonon DOS',nv=nwplot,tol=1.d-2,rva=gw) deallocate(wq,w,gw,f,dq,ev) end subroutine elk-10.4.5/src/PaxHeaders/dynqtor.f900000644000000000000000000000013014760372377014257 xustar0029 mtime=1740764415.02636283 30 atime=1740764413.870356829 29 ctime=1740764415.02636283 elk-10.4.5/src/dynqtor.f900000644002504400250440000000415714760372377017012 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynqtor(dq,dr) use modmain use modphonon implicit none ! arguments complex(8), intent(in) :: dq(nbph,nbph,nqpt) real(8), intent(out) :: dr(nbph,nbph,nqptnr) ! local variables integer intr(2,3),iq,n integer isym,lspl,ir integer i1,i2,i3,j1,j2,j3 real(8) v1(3),v2(3),s(3,3),t1 complex(8) z1 ! automatic arrays complex(8) dqs(nbph,nbph) intr(2,:)=ngridq(:)/2 intr(1,:)=intr(2,:)-ngridq(:)+1 dr(:,:,:)=0.d0 ! loop over q-vectors do j1=0,ngridq(1)-1 v1(1)=dble(j1)/dble(ngridq(1)) do j2=0,ngridq(2)-1 v1(2)=dble(j2)/dble(ngridq(2)) do j3=0,ngridq(3)-1 v1(3)=dble(j3)/dble(ngridq(3)) iq=ivqiq(j1,j2,j3) ! map v1 to the first Brillouin zone call vecfbz(epslat,bvec,v1) ! rotate and add the dynamical matrix of the reduced q-point with all symmetries n=0 dqs(:,:)=0.d0 do isym=1,nsymcrys lspl=lsplsymc(isym) s(:,:)=dble(symlat(:,:,lspl)) call r3mtv(s,vql(:,iq),v2) call vecfbz(epslat,bvec,v2) t1=abs(v1(1)-v2(1))+abs(v1(2)-v2(2))+abs(v1(3)-v2(3)) if (t1 < epslat) then call dynsymapp(isym,vql(:,iq),dq(:,:,iq),dqs) n=n+1 end if end do if (n == 0) then write(*,*) write(*,'("Error(dynqtor): vector ",3G18.10)') v1 write(*,'(" cannot be mapped to reduced q-point set")') write(*,*) stop end if t1=1.d0/dble(n) dqs(:,:)=t1*dqs(:,:) ! subtract the non-analytic term if required if (tphnat) call dynqnat(-1,v1,dqs) ! loop over R-vectors ir=0 do i3=intr(1,3),intr(2,3) do i2=intr(1,2),intr(2,2) do i1=intr(1,1),intr(2,1) ir=ir+1 t1=twopi*(v1(1)*dble(i1)+v1(2)*dble(i2)+v1(3)*dble(i3)) z1=cmplx(cos(t1),sin(t1),8) dr(:,:,ir)=dr(:,:,ir)+dble(z1*dqs(:,:)) end do end do end do end do end do end do t1=1.d0/dble(nqptnr) dr(:,:,:)=t1*dr(:,:,:) end subroutine elk-10.4.5/src/PaxHeaders/dynrtoq.f900000644000000000000000000000013214760372377014261 xustar0030 mtime=1740764415.027362835 30 atime=1740764413.872356839 30 ctime=1740764415.027362835 elk-10.4.5/src/dynrtoq.f900000644002504400250440000000307314760372377017006 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynrtoq(vpl,dr,dq) use modmain use modphonon implicit none ! arguments real(8), intent(in) :: vpl(3) real(8), intent(in) :: dr(nbph,nbph,nqptnr) complex(8), intent(out) :: dq(nbph,nbph) ! local variables integer isym,lspl,ilspl integer i1,i2,i3,ir real(8) s(3,3),v(3),t1 complex(8) z1 ! automatic arrays complex(8) d(nbph,nbph) dq(:,:)=0.d0 ! loop over crystal symmetries do isym=1,nsymcrys ! index to spatial rotation in lattice point group lspl=lsplsymc(isym) ! the inverse of the spatial symmetry ilspl=isymlat(lspl) ! symmetry matrix in lattice coordinates s(:,:)=dble(symlat(:,:,ilspl)) ! operate with inverse symmetry matrix on vpl call r3mtv(s,vpl,v) ! construct dynamical matrix for rotated vpl d(:,:)=0.d0 ! loop over R-vectors ir=0 do i3=ngridq(3)/2-ngridq(3)+1,ngridq(3)/2 do i2=ngridq(2)/2-ngridq(2)+1,ngridq(2)/2 do i1=ngridq(1)/2-ngridq(1)+1,ngridq(1)/2 ir=ir+1 t1=-twopi*(v(1)*dble(i1)+v(2)*dble(i2)+v(3)*dble(i3)) z1=cmplx(cos(t1),sin(t1),8) d(:,:)=d(:,:)+z1*dr(:,:,ir) end do end do end do ! apply symmetry operation to dynamical matrix and add to total call dynsymapp(isym,v,d,dq) ! end loop over symmetries end do ! normalise by the number of symmetry operations t1=1.d0/dble(nsymcrys) dq(:,:)=t1*dq(:,:) ! add the non-analytic term if required if (tphnat) call dynqnat(1,vpl,dq) end subroutine elk-10.4.5/src/PaxHeaders/sumrule.f900000644000000000000000000000013214760372377014255 xustar0030 mtime=1740764415.028362841 30 atime=1740764413.873356844 30 ctime=1740764415.028362841 elk-10.4.5/src/sumrule.f900000644002504400250440000000313514760372377017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: sumrule ! !INTERFACE: subroutine sumrule ! !DESCRIPTION: ! Applies the same correction to all the dynamical matrices such that the ! matrix for ${\bf q}=0$ satisfies the acoustic sum rule. In other words, the ! matrices are updated with ! $$ D_{ij}^{\bf q}\rightarrow D_{ij}^{\bf q}-\sum_{k=1}^3 \omega_k^0 ! v_{k;i}^0 v_{k;j}^0 $$ ! for all ${\bf q}$, where $\omega_k^0$ is the $k$th eigenvalue of the ! ${\bf q}=0$ dynamical matrix and $v_{k;i}^0$ the $i$th component of its ! eigenvector. The eigenvalues are assumed to be arranged in ascending order. ! This ensures that the ${\bf q}=0$ dynamical matrix has 3 zero eigenvalues, ! which the uncorrected matrix may not have due to the finite ! exchange-correlation grid. ! ! !REVISION HISTORY: ! Created May 2005 (JKD) !EOP !BOC use modmain use modphonon implicit none ! local variables integer iq,i,j,k ! automatic arrays real(8) wq0(nbph) complex(8) ev(nbph,nbph) ! compute the eigenvalues and vectors of the q = 0 dynamical matrix do i=1,nbph do j=i,nbph ev(i,j)=0.5d0*(dynq(i,j,1)+conjg(dynq(j,i,1))) end do end do call eveqnzh(nbph,nbph,ev,wq0) ! subtract outer products of 3 lowest eigenvectors for q = 0 from all the ! dynamical matrices do iq=1,nqpt do i=1,nbph do j=1,nbph do k=1,3 dynq(i,j,iq)=dynq(i,j,iq)-wq0(k)*ev(i,k)*conjg(ev(j,k)) end do end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/readdyn.f900000644000000000000000000000013214760372377014207 xustar0030 mtime=1740764415.029362846 30 atime=1740764413.874356849 30 ctime=1740764415.029362846 elk-10.4.5/src/readdyn.f900000644002504400250440000000234514760372377016735 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readdyn use modmain use modphonon implicit none ! local variables logical exist integer iq,is,js,ia,ja integer ip,jp,i,j real(8) a,b character(256) fext do iq=1,nqpt i=0 do is=1,nspecies do ia=1,natoms(is) do ip=1,3 i=i+1 call dynfext(iq,is,ia,ip,fext) inquire(file='DYN'//trim(fext),exist=exist) if (.not.exist) then write(*,*) write(*,'("Error(readdyn): file not found :")') write(*,'(A)') ' DYN'//trim(fext) write(*,*) stop end if open(50,file='DYN'//trim(fext),status='OLD',form='FORMATTED') j=0 do js=1,nspecies do ja=1,natoms(js) do jp=1,3 j=j+1 read(50,*) a,b dynq(i,j,iq)=cmplx(a,b,8) end do end do end do close(50) end do ! end loops over atoms and species end do end do ! symmetrise the dynamical matrix call dynsym(vql(:,iq),dynq(:,:,iq)) ! end loop over q-vectors end do end subroutine elk-10.4.5/src/PaxHeaders/ephcouple.f900000644000000000000000000000013114760372377014544 xustar0030 mtime=1740764415.031362856 29 atime=1740764413.87635686 30 ctime=1740764415.031362856 elk-10.4.5/src/ephcouple.f900000644002504400250440000001256214760372377017275 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine ephcouple use modmain use modphonon use modmpi use modomp implicit none ! local variables integer iq,ik,jk,jkq integer ist,jst,isym,ip integer is,ia,ias,js,jas integer nr,nri,np,i,n,nthd real(8) vl(3),de,x real(8) t1,t2,t3,t4 ! allocatable arrays real(8), allocatable :: gq(:,:),y(:) complex(8), allocatable :: ev(:,:),a(:,:) complex(8), allocatable :: dvmt(:,:,:),dvir(:,:) complex(8), allocatable :: zfmt(:),gzfmt(:,:,:) complex(8), allocatable :: ephmat(:,:,:) ! external functions real(8), external :: sdelta ! increase the angular momentum cut-off on the inner part of the muffin-tin lmaxi0=lmaxi lmaxi=max(lmaxi,4) ! initialise universal variables call init0 call init1 call init2 call initph ! allocate global arrays if (allocated(dvsbs)) deallocate(dvsbs) n=npmtmax*natmtot allocate(dvsbs(n)) dvsmt(1:npmtmax,1:natmtot) => dvsbs(1:) if (allocated(dvsir)) deallocate(dvsir) allocate(dvsir(ngtot)) ! allocate local arrays allocate(gq(nbph,nqpt),y(nbph)) allocate(ev(nbph,nbph),a(nbph,nbph)) allocate(dvmt(npcmtmax,natmtot,nbph),dvir(ngtc,nbph)) allocate(zfmt(npmtmax),gzfmt(npmtmax,3,natmtot)) ! read in the density and potentials from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! set the speed of light >> 1 (non-relativistic approximation) solsc=sol*100.d0 ! new file extension for eigenvector files with c >> 1 filext='_EPH.OUT' ! generate the first- and second-variational eigenvectors and eigenvalues call linengy call genapwlofr call gensocfr call genevfsv ! precise determination of the Fermi energy swidth0=swidth swidth=1.d-5 call occupy swidth=swidth0 ! restore the speed of light solsc=sol ! compute the gradients of the Kohn-Sham potential for the rigid-ion term do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) call rtozfmt(nr,nri,vsmt(:,ias),zfmt) call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),zfmt,npmtmax,gzfmt(:,:,ias)) end do ! energy window for calculating the electron-phonon matrix elements if (task == 240) then de=4.d0*swidth else de=1.d6 end if ! loop over phonon q-points do iq=1,nqpt if (mp_mpi) write(*,'("Info(ephcouple): ",I6," of ",I6," q-points")') iq,nqpt ! diagonalise the dynamical matrix call dynev(dynq(:,:,iq),wphq(:,iq),ev) ! generate the matrix for converting between Cartesian and phonon coordinates call genmcph(wphq(:,iq),ev,a) i=0 do is=1,nspecies nr=nrmt(is) nri=nrmti(is) np=npmt(is) do ia=1,natoms(is) ias=idxas(ia,is) do ip=1,3 i=i+1 ! read in the Cartesian change in Kohn-Sham potential call readdvs(iq,is,ia,ip,dvsmt,dvsir) ! add the rigid-ion term dvsmt(1:np,ias)=dvsmt(1:np,ias)-gzfmt(1:np,ip,ias) do jas=1,natmtot js=idxis(jas) ! convert to coarse radial mesh call zfmtftoc(nrcmt(js),nrcmti(js),dvsmt(:,jas),dvmt(:,jas,i)) ! apply the radial integration weights call zfmtwr(nrcmt(js),nrcmti(js),wr2cmt(:,js),dvmt(:,jas,i)) end do ! multiply the interstitial potential with the characteristic function and ! convert to coarse grid call zfirftoc(dvsir,dvir(:,i)) end do end do end do y(1:nbph)=0.d0 call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ephmat,jk,vl,isym,jkq) & !$OMP PRIVATE(t1,t2,t3,t4,ist,jst,x,i) & !$OMP REDUCTION(+:y) & !$OMP NUM_THREADS(nthd) allocate(ephmat(nstsv,nstsv,nbph)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! compute the electron-phonon coupling matrix elements call genephmat(iq,ik,de,a,dvmt,dvir,ephmat) ! write the matrix elements to file if required if (task == 241) call putephmat(iq,ik,ephmat) ! k+q-vector in lattice coordinates vl(1:3)=vkl(1:3,ik)+vql(1:3,iq) ! index to k+q-vector call findkpt(vl,isym,jkq) t1=pi*wkptnr*occmax ! loop over second-variational states do ist=1,nstsv x=(evalsv(ist,jkq)-efermi)/swidth t2=t1*sdelta(stype,x)/swidth do jst=1,nstsv ! loop over phonon branches do i=1,nbph x=(wphq(i,iq)+evalsv(jst,jk)-evalsv(ist,jkq))/swidth t3=t2*sdelta(stype,x)/swidth t4=dble(ephmat(ist,jst,i))**2+aimag(ephmat(ist,jst,i))**2 y(i)=y(i)+wphq(i,iq)*t3*t4 end do end do end do ! end loop over k-points end do !$OMP END DO deallocate(ephmat) !$OMP END PARALLEL call freethd(nthd) ! store in phonon linewidths array gq(1:nbph,iq)=y(1:nbph) ! end loop over phonon q-points end do ! add gq from each MPI process if (np_mpi > 1) then n=nbph*nqpt call mpi_allreduce(mpi_in_place,gq,n,mpi_double_precision,mpi_sum,mpicom, & ierror) end if ! restore the default file extension filext='.OUT' if (mp_mpi) then ! write the phonon linewidths to file call writegamma(gq) ! write electron-phonon coupling constants to file call writelambda(gq) if (task == 241) then write(*,*) write(*,'("Info(ephcouple):")') write(*,'(" wrote electron-phonon matrix elements to EPHMAT.OUT")') end if end if ! deallocate global arrays deallocate(dvsbs) ! deallocate local arrays deallocate(gq,y,ev,a,dvmt,dvir,zfmt,gzfmt) ! restore original input parameters lmaxi=lmaxi0 end subroutine elk-10.4.5/src/PaxHeaders/alpha2f.f900000644000000000000000000000013114760372377014075 xustar0030 mtime=1740764415.032362861 29 atime=1740764413.87835687 30 ctime=1740764415.032362861 elk-10.4.5/src/alpha2f.f900000644002504400250440000001067014760372377016624 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine alpha2f use modmain use modphonon use modtest implicit none ! local variables integer iq,i,j,i1,i2,i3,iw real(8) wmin,wmax,wd,dw real(8) wlog,wrms,lambda,tc real(8) v(3),t1 ! allocatable arrays real(8), allocatable :: gq(:,:),wq(:),w(:) real(8), allocatable :: a2fmr(:,:,:),a2fp(:),a2f(:) complex(8), allocatable :: dq(:,:),ev(:,:),b(:,:) complex(8), allocatable :: a2fmq(:,:,:),a2fmp(:,:) ! initialise universal variables call init0 call init1 call init2 call initph ! allocate local arrays allocate(gq(nbph,nqpt),wq(nbph),w(nwplot)) allocate(a2fmr(nbph,nbph,nqptnr),a2fp(nbph),a2f(nwplot)) allocate(dq(nbph,nbph),ev(nbph,nbph),b(nbph,nbph)) allocate(a2fmq(nbph,nbph,nqpt),a2fmp(nbph,nbph)) ! get the eigenvalues from file call readevalsv ! compute the density of states at the Fermi energy call occupy ! read in the phonon linewidths for each q-point call readgamma(gq) ! loop over phonon q-points do iq=1,nqpt ! find the eigenvalues and eigenvectors of the dynamical matrix call dynev(dynq(:,:,iq),wphq(:,iq),ev) ! construct a complex matrix from the phonon eigenvectors such that its ! eigenvalues squared are the phonon linewidths divided by the frequency do i=1,nbph if (wphq(i,iq) > 1.d-8) then t1=sqrt(abs(gq(i,iq)/wphq(i,iq))) else t1=0.d0 end if do j=1,nbph b(i,j)=t1*conjg(ev(j,i)) end do end do call zgemm('N','N',nbph,nbph,nbph,zone,ev,nbph,b,nbph,zzero,a2fmq(:,:,iq), & nbph) end do ! Fourier transform the matrices to real-space call dynqtor(a2fmq,a2fmr) ! find the minimum and maximum phonon frequencies wmin=minval(wphq(1,:)) wmax=maxval(wphq(nbph,:)) t1=(wmax-wmin)*0.1d0 wmin=wmin-t1 wmax=wmax+t1 wd=wmax-wmin if (wd < 1.d-8) wd=1.d0 dw=wd/dble(nwplot) ! generate energy grid do iw=1,nwplot w(iw)=dw*dble(iw-1)+wmin end do a2f(:)=0.d0 do i1=0,ngrkf-1 v(1)=dble(i1)/dble(ngrkf) do i2=0,ngrkf-1 v(2)=dble(i2)/dble(ngrkf) do i3=0,ngrkf-1 v(3)=dble(i3)/dble(ngrkf) ! compute the dynamical matrix at this particular q-point call dynrtoq(v,dynr,dq) ! find the phonon eigenvalues and eigenvectors call dynev(dq,wq,ev) ! compute the α²F matrix at this particular q-point call dynrtoq(v,a2fmr,a2fmp) ! diagonalise the α²F matrix simultaneously with the dynamical matrix ! (thanks to Matthieu Verstraete and Ryotaro Arita for correcting this) call dynevs(ev,a2fmp,a2fp) ! square the eigenvalues to recover the linewidths divided by the frequency a2fp(:)=a2fp(:)**2 do i=1,nbph t1=(wq(i)-wmin)/dw+1.d0 iw=nint(t1) if ((iw >= 1).and.(iw <= nwplot)) then a2f(iw)=a2f(iw)+a2fp(i) end if end do end do end do end do t1=twopi*(fermidos/2.d0)*dw*dble(ngrkf)**3 if (t1 > 1.d-8) then t1=1.d0/t1 else t1=0.d0 end if a2f(:)=t1*a2f(:) ! smooth Eliashberg function if required if (nswplot > 0) call fsmooth(nswplot,nwplot,a2f) ! write Eliashberg function to file open(50,file='ALPHA2F.OUT',form='FORMATTED') do iw=1,nwplot write(50,'(2G18.10)') w(iw),a2f(iw) end do close(50) write(*,*) write(*,'("Info(alpha2f):")') write(*,'(" Eliashberg function α²F written to ALPHA2F.OUT")') ! compute lambda, logarithmic average frequency, RMS average frequency and ! McMillan-Allen-Dynes superconducting critical temperature call mcmillan(w,a2f,lambda,wlog,wrms,tc) open(50,file='MCMILLAN.OUT',form='FORMATTED') write(50,*) write(50,'("Electron-phonon coupling constant, λ : ",G18.10)') lambda write(50,*) write(50,'("Logarithmic average frequency : ",G18.10)') wlog write(50,*) write(50,'("RMS average frequency : ",G18.10)') wrms write(50,*) write(50,'("Coulomb pseudopotential, μ* : ",G18.10)') mustar write(50,*) write(50,'("McMillan-Allen-Dynes superconducting critical temperature")') write(50,'(" [Eq. 34, Phys. Rev. B 12, 905 (1975)] (kelvin) : ",G18.10)') tc write(50,*) close(50) write(*,*) write(*,'("Info(alpha2f):")') write(*,'(" Electron-phonon coupling constant, λ,")') write(*,'(" logarithmic and RMS average frequencies,")') write(*,'(" and McMillan-Allen-Dynes superconducting critical temperature")') write(*,'(" written to MCMILLAN.OUT")') ! write lambda to test file call writetest(251,'electron-phonon coupling constant, lambda',tol=5.d-2, & rv=lambda) deallocate(gq,wq,w,dq,ev,b) deallocate(a2fmr,a2fp,a2f) deallocate(a2fmq,a2fmp) end subroutine elk-10.4.5/src/PaxHeaders/phlwidth.f900000644000000000000000000000013214760372377014404 xustar0030 mtime=1740764415.034362872 30 atime=1740764413.879356876 30 ctime=1740764415.034362872 elk-10.4.5/src/phlwidth.f900000644002504400250440000000526514760372377017136 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine phlwidth use modmain use modphonon implicit none ! local variables integer iq,i,j,iv real(8) gmin,gmax,t1 ! allocatable arrays real(8), allocatable :: wq(:),gmr(:,:,:),gq(:,:),gp(:,:) complex(8), allocatable :: dq(:,:),ev(:,:),b(:,:) complex(8), allocatable :: gmq(:,:,:),gmp(:,:) ! initialise universal variables call init0 call init2 call initph allocate(wq(nbph),gmr(nbph,nbph,nqptnr),gq(nbph,nqpt),gp(nbph,npp1d)) allocate(dq(nbph,nbph),ev(nbph,nbph),b(nbph,nbph)) allocate(gmq(nbph,nbph,nqpt),gmp(nbph,nbph)) ! read in the phonon linewidths for each q-point call readgamma(gq) ! loop over phonon q-points do iq=1,nqpt ! find the eigenvalues and eigenvectors of the dynamical matrix call dynev(dynq(:,:,iq),wq,ev) ! construct a complex matrix from the phonon eigenvectors such that its ! eigenvalues squared are the phonon linewidths do i=1,nbph t1=sqrt(abs(gq(i,iq))) do j=1,nbph b(i,j)=t1*conjg(ev(j,i)) end do end do call zgemm('N','N',nbph,nbph,nbph,zone,ev,nbph,b,nbph,zzero,gmq(:,:,iq),nbph) end do ! Fourier transform the gamma matrices to real-space call dynqtor(gmq,gmr) ! generate a set of q-point vectors along a path in the Brillouin zone call plotpt1d(bvec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) gmin=1.d8 gmax=0.d0 ! compute the linewidths along the path do iq=ip01d,npp1d ! compute the dynamical matrix at this particular q-point call dynrtoq(vplp1d(:,iq),dynr,dq) ! find the phonon eigenvalues and eigenvectors call dynev(dq,wq,ev) ! compute the gamma matrix at this particular q-point call dynrtoq(vplp1d(:,iq),gmr,gmp) ! diagonalise the gamma matrix simultaneously with the dynamical matrix call dynevs(ev,gmp,gp(:,iq)) ! square the eigenvalues to recover the linewidths gp(:,iq)=gp(:,iq)**2 do i=1,nbph t1=gp(i,iq) if (t1 < gmin) gmin=t1 if (t1 > gmax) gmax=t1 end do end do t1=(gmax-gmin)*0.5d0 gmin=gmin-t1 gmax=gmax+t1 ! output the vertex location lines open(50,file='PHLWLINES.OUT',form='FORMATTED') do iv=1,nvp1d write(50,'(2G18.10)') dvp1d(iv),gmin write(50,'(2G18.10)') dvp1d(iv),gmax write(50,*) end do close(50) ! output the phonon linewidth dispersion open(50,file='PHLWIDTH.OUT',form='FORMATTED') do i=1,nbph do iq=ip01d,npp1d write(50,'(2G18.10)') dpp1d(iq),gp(i,iq) end do write(50,*) end do close(50) write(*,*) write(*,'("Info(phlwidth):")') write(*,'(" phonon linewidth dispersion written to PHLWIDTH.OUT")') write(*,'(" vertex location lines written to PHLWLINES.OUT")') deallocate(wq,gmr,gq,gp,dq,ev,b,gmq,gmp) end subroutine elk-10.4.5/src/PaxHeaders/writephn.f900000644000000000000000000000013214760372377014421 xustar0030 mtime=1740764415.035362877 30 atime=1740764413.881356886 30 ctime=1740764415.035362877 elk-10.4.5/src/writephn.f900000644002504400250440000000255214760372377017147 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writephn use modmain use modphonon implicit none ! local variables integer iq,i,j,is,ia,ip ! allocatable arrays real(8), allocatable :: wq(:) complex(8), allocatable :: dq(:,:),ev(:,:) ! initialise universal variables call init0 call init2 call initph allocate(wq(nbph),dq(nbph,nbph),ev(nbph,nbph)) open(50,file='PHONON.OUT',form='FORMATTED') do iq=1,nphwrt call dynrtoq(vqlwrt(:,iq),dynr,dq) call dynev(dq,wq,ev) write(50,*) write(50,'(I6,3G18.10," : q-point, vqlwrt")') iq,vqlwrt(:,iq) do j=1,nbph write(50,*) write(50,'(I6,G18.10," : mode, frequency")') j,wq(j) i=0 do is=1,nspecies do ia=1,natoms(is) do ip=1,3 i=i+1 if (i == 1) then write(50,'(3I4,2G18.10," : species, atom, polarisation, & &eigenvector")') is,ia,ip,ev(i,j) else write(50,'(3I4,2G18.10)') is,ia,ip,ev(i,j) end if end do end do end do end do write(50,*) end do close(50) write(*,*) write(*,'("Info(writephn): phonon frequencies and eigenvectors written to & &PHONON.OUT")') write(*,'(" for all q-vectors in the phwrite list")') deallocate(wq,dq,ev) end subroutine elk-10.4.5/src/PaxHeaders/initeph.f900000644000000000000000000000013214760372377014221 xustar0030 mtime=1740764415.036362882 30 atime=1740764413.883356896 30 ctime=1740764415.036362882 elk-10.4.5/src/initeph.f900000644002504400250440000000624114760372377016746 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine initeph use modmain use modphonon use modbog implicit none ! local variables integer iq,ik,n,i ! automatic arrays complex(8) u(nstsv,nstsv),v(nstsv,nstsv) complex(8) w(nbph,nbph),x(nbph,nbph),y(nbph) complex(8) ev(nbph,nbph) ! allocatable arrays complex(8), allocatable :: ephmat(:,:,:) ! combined target array for fermionic and bosonic density matrices if (allocated(duvwx)) deallocate(duvwx) n=2*nstsv*nstsv*nkpt+2*nbph*nbph*nqpt allocate(duvwx(n)) !------------------------------! ! electronic variables ! !------------------------------! if (allocated(evaluv)) deallocate(evaluv) allocate(evaluv(nstsv,nkpt)) if (allocated(vnorm)) deallocate(vnorm) allocate(vnorm(nstsv,nkpt)) ! associate the electronic density matrices with target dvv(1:nstsv,1:nstsv,1:nkpt) => duvwx(1:) i=nstsv*nstsv*nkpt+1 duv(1:nstsv,1:nstsv,1:nkpt) => duvwx(i:) i=i+nstsv*nstsv*nkpt if (task == 270) then ! initialise the density matrices to random numbers dvv(:,:,:)=0.d0 duv(:,:,:)=0.d0 do ik=1,nkpt call rndevsv(1.d0,dvv(:,:,ik)) call rndevsv(1.d0,duv(:,:,ik)) end do else do ik=1,nkpt ! get the eigenvalues from file call getevaluv(ik,evaluv(:,ik)) ! get the eigenvectors from file call getevecuv(ik,vkl(:,ik),u,v) ! calculate the density matrices call dmatuv(nstsv,efermi,evalsv(:,ik),u,v,dvv(:,:,ik),duv(:,:,ik), & vnorm(:,ik)) end do end if !----------------------------! ! phononic variables ! !----------------------------! ! initialise the phonon dynamical matrices call initph ! find the eigenvalues of the dynamical matrices and store in global array do iq=1,nqpt call dynev(dynq(:,:,iq),wphq(:,iq),ev) end do if (allocated(evalwx)) deallocate(evalwx) allocate(evalwx(nbph,nqpt)) if (allocated(xnorm)) deallocate(xnorm) allocate(xnorm(nbph,nqpt)) ! associate the phononic density matrices with target dxx(1:nbph,1:nbph,1:nqpt) => duvwx(i:) i=i+nbph*nbph*nqpt dwx(1:nbph,1:nbph,1:nqpt) => duvwx(i:) if (task == 270) then ! zero the density matrices dxx(:,:,:)=0.d0 dwx(:,:,:)=0.d0 else do iq=1,nqpt ! get the eigenvalues from file call getevalwx(iq,evalwx(:,iq)) ! get the eigenvectors from file call getevecwxy(iq,w,x,y) ! calculate the density matrices call dmatwx(nbph,w,x,dxx(:,:,iq),dwx(:,:,iq),xnorm(:,iq)) end do end if !-----------------------------------! ! electron-phonon variables ! !-----------------------------------! if (any(task == [270,271])) then ! allocate the electron-phonon matrix elements array if (allocated(ephmkq)) deallocate(ephmkq) allocate(ephmkq(nstsv,nstsv,nbph,nkptnr,nqpt)) ! read the matrix elements from file and store in global array allocate(ephmat(nstsv,nstsv,nbph)) do iq=1,nqpt do ik=1,nkptnr call getephmat(iq,ik,ephmat) ephmkq(:,:,:,ik,iq)=ephmat(:,:,:) end do ! zero the electron-phonon coupling for phonon small phonon frequencies do i=1,nbph if (wphq(i,iq) < wphcut) ephmkq(:,:,i,:,iq)=0.d0 end do end do deallocate(ephmat) end if end subroutine elk-10.4.5/src/PaxHeaders/dynsymapp.f900000644000000000000000000000013214760372377014605 xustar0030 mtime=1740764415.037362887 30 atime=1740764413.885356907 30 ctime=1740764415.037362887 elk-10.4.5/src/dynsymapp.f900000644002504400250440000000357114760372377017335 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2005-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynsymapp(isym,vpl,dq,dqs) use modmain use modphonon implicit none ! arguments integer, intent(in) :: isym real(8), intent(in) :: vpl(3) complex(8), intent(in) :: dq(nbph,nbph) complex(8), intent(inout) :: dqs(nbph,nbph) ! local variables integer is,ia,ja,ias,jas integer lspl,ilspl,i,j,k,l,m,n real(8) sl(3,3),sic(3,3),v(3),t1 real(8) a(3,3),b(3,3),c(3,3) complex(8) z1 ! automatic arrays integer map(natmtot) complex(8) zph(natmtot) ! index to spatial rotation in lattice point group lspl=lsplsymc(isym) ! the inverse of the spatial symmetry ilspl=isymlat(lspl) ! symmetry matrix in lattice coordinates sl(:,:)=dble(symlat(:,:,lspl)) ! inverse symmetry matrix in Cartesian coordinates sic(:,:)=symlatc(:,:,ilspl) ! operate with symmetry matrix on vpl call r3mtv(sl,vpl,v) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) ! equivalent atom with this symmetry ja=ieqatom(ia,is,isym) jas=idxas(ja,is) map(ias)=jas ! phase factor t1=twopi*dot_product(vpl(:),atposl(:,ia,is)) z1=cmplx(cos(t1),sin(t1),8) zph(ias)=z1 t1=-twopi*dot_product(v(:),atposl(:,ja,is)) zph(ias)=z1*cmplx(cos(t1),sin(t1),8) end do end do ! rotate and phase-shift dynamical matrix with symmetry do ias=1,natmtot i=3*(ias-1) k=3*(map(ias)-1) do jas=1,natmtot j=3*(jas-1) l=3*(map(jas)-1) do m=1,3 do n=1,3 a(m,n)=dble(dq(i+m,j+n)) b(m,n)=aimag(dq(i+m,j+n)) end do end do call r3mm(sic,a,c) call r3mmt(c,sic,a) call r3mm(sic,b,c) call r3mmt(c,sic,b) z1=zph(ias)*conjg(zph(jas)) do m=1,3 do n=1,3 dqs(k+m,l+n)=dqs(k+m,l+n)+z1*cmplx(a(m,n),b(m,n),8) end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/dynsym.f900000644000000000000000000000013214760372377014104 xustar0030 mtime=1740764415.039362898 30 atime=1740764413.887356917 30 ctime=1740764415.039362898 elk-10.4.5/src/dynsym.f900000644002504400250440000000232014760372377016623 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynsym(vpl,dq) use modmain use modphonon implicit none ! arguments real(8), intent(in) :: vpl(3) complex(8), intent(inout) :: dq(nbph,nbph) ! local variables integer isym,lspl,i,j,n real(8) v1(3),v2(3),s(3,3),t1 ! automatic arrays complex(8) dqs(nbph,nbph) ! map input vector to first Brillouin zone v1(:)=vpl(:) call vecfbz(epslat,bvec,v1) n=0 dqs(:,:)=0.d0 ! use the symmetries which leave vpl invariant do isym=1,nsymcrys if (.not.tv0symc(isym)) cycle lspl=lsplsymc(isym) s(:,:)=dble(symlat(:,:,lspl)) call r3mtv(s,v1,v2) t1=abs(v1(1)-v2(1))+abs(v1(2)-v2(2))+abs(v1(3)-v2(3)) if (t1 < epslat) then call dynsymapp(isym,v1,dq,dqs) n=n+1 end if end do if (n == 0) then write(*,*) write(*,'("Error(dynsym): no symmetries leave vpl invariant")') write(*,*) stop end if t1=1.d0/dble(n) dq(:,:)=t1*dqs(:,:) ! make the dynamical matrix Hermitian do j=1,nbph do i=1,j-1 dq(i,j)=0.5d0*(dq(i,j)+conjg(dq(j,i))) dq(j,i)=conjg(dq(i,j)) end do dq(j,j)=dble(dq(j,j)) end do end subroutine elk-10.4.5/src/PaxHeaders/dynev.f900000644000000000000000000000013214760372377013706 xustar0030 mtime=1740764415.040362903 30 atime=1740764413.888356922 30 ctime=1740764415.040362903 elk-10.4.5/src/dynev.f900000644002504400250440000000236014760372377016431 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynev(dq,wq,ev) use modmain use modphonon implicit none ! arguments complex(8), intent(in) :: dq(nbph,nbph) real(8), intent(out) :: wq(nbph) complex(8), intent(out) :: ev(nbph,nbph) ! local variables integer is,ia,js,ja integer ip,jp,i,j real(8) t1 ev(:,:)=0.d0 i=0 do is=1,nspecies do ia=1,natoms(is) do ip=1,3 i=i+1 j=0 do js=1,nspecies ! mass factor if ((spmass(is) <= 0.d0).or.(spmass(js) <= 0.d0)) then ! infinite mass t1=0.d0 else t1=1.d0/sqrt(spmass(is)*spmass(js)) end if do ja=1,natoms(js) do jp=1,3 j=j+1 if (i <= j) then ! use Hermitian average of dynamical matrix ev(i,j)=0.5d0*t1*(dq(i,j)+conjg(dq(j,i))) end if end do end do end do end do end do end do ! find the eigenvalues and eigenvectors of the dynamical matrix call eveqnzh(nbph,nbph,ev,wq) do i=1,nbph if (wq(i) >= 0.d0) then wq(i)=sqrt(wq(i)) else wq(i)=-sqrt(abs(wq(i))) end if end do end subroutine elk-10.4.5/src/PaxHeaders/dynevs.f900000644000000000000000000000013214760372377014071 xustar0030 mtime=1740764415.041362908 30 atime=1740764413.890356932 30 ctime=1740764415.041362908 elk-10.4.5/src/dynevs.f900000644002504400250440000000154214760372377016615 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynevs(ev,dq,wq) use modmain use modphonon implicit none ! arguments complex(8), intent(in) :: ev(nbph,nbph) complex(8), intent(inout) :: dq(nbph,nbph) real(8), intent(out) :: wq(nbph) ! local variables integer i,j,k real(8) t1,t2 complex(8) z1 ! automatic arrays real(8) wt(nbph) ! find the eigenvalues and eigenvectors of the matrix dq call eveqnzh(nbph,nbph,dq,wq) ! reorder eigenvalues so that the eigenvectors maximally overlap with ev wt(:)=wq(:) do i=1,nbph j=1 t1=0.d0 do k=1,nbph z1=dot_product(ev(:,i),dq(:,k)) t2=dble(z1)**2+aimag(z1)**2 if (t2 > t1) then j=k t1=t2 end if end do wq(i)=wt(j) end do end subroutine elk-10.4.5/src/PaxHeaders/readbec.f900000644000000000000000000000013214760372377014146 xustar0030 mtime=1740764415.043362918 30 atime=1740764413.892356943 30 ctime=1740764415.043362918 elk-10.4.5/src/readbec.f900000644002504400250440000000151614760372377016673 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readbec use modmain use modphonon implicit none ! local variables logical exist integer is,ia,ias,ip,jp character(256) fext do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) do ip=1,3 call becfext(is,ia,ip,fext) inquire(file='BEC'//trim(fext),exist=exist) if (.not.exist) then write(*,*) write(*,'("Error(readbec): file not found :")') write(*,'(A)') ' BEC'//trim(fext) write(*,*) stop end if open(50,file='BEC'//trim(fext),status='OLD',form='FORMATTED') do jp=1,3 read(50,*) bec(ip,jp,ias) end do close(50) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/initph.f900000644000000000000000000000013214760372377014054 xustar0030 mtime=1740764415.044362924 30 atime=1740764413.894356953 30 ctime=1740764415.044362924 elk-10.4.5/src/initph.f900000644002504400250440000000161614760372377016602 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine initph use modmain use modphonon implicit none ! allocate global arrays if (allocated(dynq)) deallocate(dynq) allocate(dynq(nbph,nbph,nqpt)) if (allocated(dynr)) deallocate(dynr) allocate(dynr(nbph,nbph,nqptnr)) if (allocated(wphq)) deallocate(wphq) allocate(wphq(nbph,nqpt)) ! read in the dynamical matrices call readdyn ! apply the acoustic sum rule call sumrule ! if the non-analytic term is required then read in the Born effective charge ! tensor for each atom as well as the static dielectric tensor if (allocated(bec)) deallocate(bec) if (tphnat) then allocate(bec(3,3,natmtot)) call readbec call readepsw0 end if ! Fourier transform the dynamical matrices to real-space call dynqtor(dynq,dynr) end subroutine elk-10.4.5/src/PaxHeaders/olpaloq.f900000644000000000000000000000013214760372377014230 xustar0030 mtime=1740764415.045362929 30 atime=1740764413.896356964 30 ctime=1740764415.045362929 elk-10.4.5/src/olpaloq.f900000644002504400250440000000170514760372377016755 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine olpaloq(is,ias,ngp,ngpq,apwalm,apwalmq,ld,oq) use modmain implicit none ! arguments integer, intent(in) :: is,ias integer, intent(in) :: ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: oq(ld,*) ! local variables integer ilo,io,l,lm integer i0,j0,i,j real(8) t1 do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 i=idxlo(lm,ilo,ias) i0=ngpq+i j0=ngp+i do io=1,apword(l,is) t1=oalo(io,ilo,ias) do i=1,ngpq oq(i,j0)=oq(i,j0)+t1*conjg(apwalmq(i,io,lm)) end do do j=1,ngp oq(i0,j)=oq(i0,j)+t1*apwalm(j,io,lm) end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/hmlaloq.f900000644000000000000000000000013214760372377014216 xustar0030 mtime=1740764415.047362939 30 atime=1740764413.897356969 30 ctime=1740764415.047362939 elk-10.4.5/src/hmlaloq.f900000644002504400250440000000261214760372377016741 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmlaloq(is,ias,ngp,ngpq,apwalm,apwalmq,ld,hq) use modmain implicit none ! arguments integer, intent(in) :: is,ias integer, intent(in) :: ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: hq(ld,*) ! local variables integer io,ilo integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb integer i0,j0,i,j complex(8) z1 do ilo=1,nlorb(is) l1=lorbl(ilo,is) do lm1=l1**2+1,(l1+1)**2 i=idxlo(lm1,ilo,ias) i0=ngpq+i j0=ngp+i do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do io=1,apword(l3,is) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*hloa(lma:lmb,io,l3,ilo,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-14) then do i=1,ngpq hq(i,j0)=hq(i,j0)+conjg(z1*apwalmq(i,io,lm3)) end do do j=1,ngp hq(i0,j)=hq(i0,j)+z1*apwalm(j,io,lm3) end do end if end do end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/gendcfun.f900000644000000000000000000000013214760372377014352 xustar0030 mtime=1740764415.048362945 30 atime=1740764413.899356979 30 ctime=1740764415.048362945 elk-10.4.5/src/gendcfun.f900000644002504400250440000000121114760372377017067 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendcfun use modmain use modphonon implicit none ! local variables integer ig real(8) v1,v2,v3,t1,t2 complex(8) z1 v1=atposc(1,iaph,isph); v2=atposc(2,iaph,isph); v3=atposc(3,iaph,isph) do ig=1,ngvec t1=vgqc(1,ig)*v1+vgqc(2,ig)*v2+vgqc(3,ig)*v3 t2=ffacgq(ig,isph)*vgqc(ipph,ig) z1=t2*cmplx(sin(t1),cos(t1),8) dcfunig(ig)=z1 dcfunir(igfft(ig))=z1 end do dcfunir(igfft(ngvec+1:ngtot))=0.d0 call zfftifc(3,ngridg,1,dcfunir) end subroutine elk-10.4.5/src/PaxHeaders/dmatch.f900000644000000000000000000000012714760372377014025 xustar0029 mtime=1740764415.04936295 29 atime=1740764413.90135699 29 ctime=1740764415.04936295 elk-10.4.5/src/dmatch.f900000644002504400250440000000137714760372377016553 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dmatch(ias,ip,ngp,vgpc,apwalm,dapwalm) use modmain implicit none ! arguments integer, intent(in) :: ias,ip,ngp real(8), intent(in) :: vgpc(3,ngkmax) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) complex(8), intent(out) :: dapwalm(ngkmax,apwordmax,lmmaxapw) ! local variables integer is,l,lm,io ! take derivative with respect to atomic displacement is=idxis(ias) do l=0,lmaxapw do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) dapwalm(1:ngp,io,lm)=vgpc(ip,1:ngp)*zi*apwalm(1:ngp,io,lm,ias) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/dolpistl.f900000644000000000000000000000013014760372377014411 xustar0029 mtime=1740764415.05136296 30 atime=1740764413.902356995 29 ctime=1740764415.05136296 elk-10.4.5/src/dolpistl.f900000644002504400250440000000126514760372377017141 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dolpistl(ngp,ngpq,igpig,igpqig,ld,od) use modmain use modphonon implicit none ! arguments integer, intent(in) :: ngp,ngpq integer, intent(in) :: igpig(ngkmax),igpqig(ngkmax) integer, intent(in) :: ld complex(8), intent(out) :: od(ld,*) ! local variables integer ig,j1,j2,j3,i,j do j=1,ngp ig=igpig(j) j1=ivg(1,ig); j2=ivg(2,ig); j3=ivg(3,ig) do i=1,ngpq ig=igpqig(i) ig=ivgig(ivg(1,ig)-j1,ivg(2,ig)-j2,ivg(3,ig)-j3) od(i,j)=dcfunig(ig) end do end do end subroutine elk-10.4.5/src/PaxHeaders/gendvsig.f900000644000000000000000000000013214760372377014367 xustar0030 mtime=1740764415.052362965 30 atime=1740764413.904357005 30 ctime=1740764415.052362965 elk-10.4.5/src/gendvsig.f900000644002504400250440000000111414760372377017106 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendvsig use modmain use modphonon implicit none ! allocatable arrays complex(8), allocatable :: zfft(:) allocate(zfft(ngtot)) zfft(1:ngtot)=dvsir(1:ngtot)*cfunir(1:ngtot) zfft(1:ngtot)=zfft(1:ngtot)+vsir(1:ngtot)*dcfunir(1:ngtot) ! Fourier transform to G+q-space call zfftifc(3,ngridg,-1,zfft) ! store in global array dvsig(1:ngvc)=zfft(igfft(1:ngvc)) deallocate(zfft) end subroutine elk-10.4.5/src/PaxHeaders/drhomagsh.f900000644000000000000000000000013014760372377014533 xustar0029 mtime=1740764415.05336297 30 atime=1740764413.906357016 29 ctime=1740764415.05336297 elk-10.4.5/src/drhomagsh.f900000644002504400250440000000157214760372377017264 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine drhomagsh use modmain use modphonon use modomp implicit none ! local variables integer idm,is,ias,nthd call holdthd(2*natmtot,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(is,idm) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ! convert the density derivative to spherical harmonics call zfshtip(nrcmt(is),nrcmti(is),drhomt(:,ias)) end do !$OMP END DO NOWAIT do idm=1,ndmag !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) ! convert the magnetisation derivative to spherical harmonics call zfshtip(nrcmt(is),nrcmti(is),dmagmt(:,ias,idm)) end do !$OMP END DO end do !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/dpotcoul.f900000644000000000000000000000013214760372377014412 xustar0030 mtime=1740764415.054362976 30 atime=1740764413.908357026 30 ctime=1740764415.054362976 elk-10.4.5/src/dpotcoul.f900000644002504400250440000000164114760372377017136 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dpotcoul use modmain use modphonon implicit none ! local variables integer np ! allocatable arrays complex(8), allocatable :: gzfmt(:,:) ! solve the complex Poisson's equation in the muffin-tins call genzvclmt(nrmt,nrmti,nrmtmax,rlmt,wprmt,npmtmax,drhomt,dvclmt) ! calculate the gradient of the nuclear potential allocate(gzfmt(npmtmax,3)) call gradzvcln(isph,gzfmt) ! subtract gradient component corresponding to the phonon polarisation np=npmt(isph) dvclmt(1:np,iasph)=dvclmt(1:np,iasph)-gzfmt(1:np,ipph) deallocate(gzfmt) ! solve Poisson's equation in the entire unit cell call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gqc,gclgq, & ngvec,jlgqrmt,ylmgq,sfacgq,drhoir,npmtmax,dvclmt,dvclir) end subroutine elk-10.4.5/src/PaxHeaders/dpotks.f900000644000000000000000000000013214760372377014065 xustar0030 mtime=1740764415.056362986 30 atime=1740764413.909357031 30 ctime=1740764415.056362986 elk-10.4.5/src/dpotks.f900000644002504400250440000000260414760372377016611 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dpotks use modmain use modphonon use modomp implicit none ! local variables integer is,ias,np,nthd ! convert density derivative to spherical coordinates call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call zbshtip(nrmt(is),nrmti(is),drhomt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! compute the exchange-correlation potential derivative call dpotxc ! convert density derivative to spherical harmonics call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call zfshtip(nrmt(is),nrmti(is),drhomt(:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! generate the Coulomb potential derivative call dpotcoul ! add to the Kohn-Sham potential derivative do ias=1,natmtot is=idxis(ias) np=npmt(is) dvsmt(1:np,ias)=dvsmt(1:np,ias)+dvclmt(1:np,ias) end do dvsir(1:ngtot)=dvsir(1:ngtot)+dvclir(1:ngtot) ! remove the gradient part of the potential derivative for displaced muffin-tin np=npmt(isph) dvsmt(1:np,iasph)=dvsmt(1:np,iasph)+gvsmt(1:np) end subroutine elk-10.4.5/src/PaxHeaders/dhmlistl.f900000644000000000000000000000013214760372377014401 xustar0030 mtime=1740764415.057362991 30 atime=1740764413.911357042 30 ctime=1740764415.057362991 elk-10.4.5/src/dhmlistl.f900000644002504400250440000000171114760372377017123 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dhmlistl(ngp,ngpq,igpig,igpqig,vgpc,vgpqc,ld,dh) use modmain use modphonon implicit none ! arguments integer, intent(in) :: ngp,ngpq integer, intent(in) :: igpig(ngkmax),igpqig(ngkmax) real(8), intent(in) :: vgpc(3,ngkmax),vgpqc(3,ngkmax) integer, intent(in) :: ld complex(8), intent(out) :: dh(ld,*) ! local variables integer j1,j2,j3,ig,i,j real(8) v1,v2,v3,t1 do j=1,ngp ig=igpig(j) j1=ivg(1,ig); j2=ivg(2,ig); j3=ivg(3,ig) v1=0.5d0*vgpc(1,j); v2=0.5d0*vgpc(2,j); v3=0.5d0*vgpc(3,j) do i=1,ngpq ig=igpqig(i) ig=ivgig(ivg(1,ig)-j1,ivg(2,ig)-j2,ivg(3,ig)-j3) if (ig <= ngvc) then t1=vgpqc(1,i)*v1+vgpqc(2,i)*v2+vgpqc(3,i)*v3 dh(i,j)=dvsig(ig)+t1*dcfunig(ig) else dh(i,j)=0.d0 end if end do end do end subroutine elk-10.4.5/src/PaxHeaders/dolpalo.f900000644000000000000000000000013214760372377014213 xustar0030 mtime=1740764415.059363002 30 atime=1740764413.913357052 30 ctime=1740764415.059363002 elk-10.4.5/src/dolpalo.f900000644002504400250440000000165014760372377016737 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dolpalo(is,ias,ngp,ngpq,dapwalm,dapwalmq,ld,od) use modmain use modphonon implicit none ! arguments integer, intent(in) :: is,ias,ngp,ngpq complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: od(ld,*) ! local variables integer ilo,io,l,lm,i,j,k real(8) t1 if (ias /= iasph) return do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 k=idxlo(lm,ilo,ias) i=ngpq+k j=ngp+k do io=1,apword(l,is) t1=oalo(io,ilo,ias) od(1:ngpq,j)=od(1:ngpq,j)+t1*conjg(dapwalmq(1:ngpq,io,lm)) od(i,1:ngp)=od(i,1:ngp)+t1*dapwalm(1:ngp,io,lm) end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/dhmlalo.f900000644000000000000000000000013214760372377014201 xustar0030 mtime=1740764415.060363007 30 atime=1740764413.915357062 30 ctime=1740764415.060363007 elk-10.4.5/src/dhmlalo.f900000644002504400250440000000432614760372377016730 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dhmlalo(is,ias,ngp,ngpq,apwalm,apwalmq,dapwalm,dapwalmq,ld,dh) use modmain use modphonon implicit none ! arguments integer, intent(in) :: is,ias,ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: dh(ld,*) ! local variables integer io,ilo integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb integer i0,j0,i,j complex(8) z1 do ilo=1,nlorb(is) l1=lorbl(ilo,is) do lm1=l1**2+1,(l1+1)**2 i=idxlo(lm1,ilo,ias) i0=ngpq+i j0=ngp+i do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do io=1,apword(l3,is) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyyy(lma:lmb,lm3,lm1)*dhloa(lma:lmb,io,l3,ilo,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-14) then do i=1,ngpq dh(i,j0)=dh(i,j0)+conjg(z1*apwalmq(i,io,lm3)) end do do j=1,ngp dh(i0,j)=dh(i0,j)+z1*apwalm(j,io,lm3) end do end if end do end do end do if (ias == iasph) then do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do io=1,apword(l3,is) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*hloa(lma:lmb,io,l3,ilo,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-14) then do i=1,ngpq dh(i,j0)=dh(i,j0)+conjg(z1*dapwalmq(i,io,lm3)) end do do j=1,ngp dh(i0,j)=dh(i0,j)+z1*dapwalm(j,io,lm3) end do end if end do end do end do end if end do end do end subroutine elk-10.4.5/src/PaxHeaders/dhmllolo.f900000644000000000000000000000013214760372377014373 xustar0030 mtime=1740764415.062363017 30 atime=1740764413.916357067 30 ctime=1740764415.062363017 elk-10.4.5/src/dhmllolo.f900000644002504400250440000000177114760372377017123 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dhmllolo(is,ias,ngp,ngpq,ld,dh) use modmain use modphonon implicit none ! arguments integer, intent(in) :: is,ias integer, intent(in) :: ngp,ngpq integer, intent(in) :: ld complex(8), intent(out) :: dh(ld,*) ! local variables integer ilo,jlo,i,j integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb complex(8) z1 do jlo=1,nlorb(is) l3=lorbl(jlo,is) do lm3=l3**2+1,(l3+1)**2 j=ngp+idxlo(lm3,jlo,ias) do ilo=1,nlorb(is) l1=lorbl(ilo,is) if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm1=l1**2+1,(l1+1)**2 i=ngpq+idxlo(lm1,ilo,ias) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=(l2+1)**2 z1=z1+sum(gntyyy(lma:lmb,lm3,lm1)*dhlolo(lma:lmb,jlo,ilo,ias)) end do dh(i,j)=z1 end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/olpaaq.f900000644000000000000000000000013214760372377014036 xustar0030 mtime=1740764415.063363022 30 atime=1740764413.918357078 30 ctime=1740764415.063363022 elk-10.4.5/src/olpaaq.f900000644002504400250440000000151314760372377016560 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine olpaaq(is,ngp,ngpq,apwalm,apwalmq,ld,oq) use modmain implicit none ! arguments integer, intent(in) :: is,ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: oq(*) ! local variables integer io,l,lm,i ! automatic arrays complex(8) a(lmoapw(is),ngpq),b(lmoapw(is),ngp) i=0 do l=0,lmaxapw do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) i=i+1 a(i,1:ngpq)=apwalmq(1:ngpq,io,lm) b(i,1:ngp)=apwalm(1:ngp,io,lm) end do end do end do call zmmab(lmoapw(is),ngpq,ngp,a,b,ld,oq) end subroutine elk-10.4.5/src/PaxHeaders/dolpaa.f900000644000000000000000000000013214760372377014021 xustar0030 mtime=1740764415.064363028 30 atime=1740764413.920357088 30 ctime=1740764415.064363028 elk-10.4.5/src/dolpaa.f900000644002504400250440000000240114760372377016540 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dolpaa(is,ias,ngp,ngpq,apwalm,apwalmq,dapwalm,dapwalmq,ld,od) use modmain use modphonon implicit none ! arguments integer, intent(in) :: is,ias integer, intent(in) :: ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: od(*) ! local variables integer io,l,lm,i ! automatic arrays complex(8) a(lmoapw(is),ngpq),b(lmoapw(is),ngp) if (ias /= iasph) return i=0 do l=0,lmaxapw do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) i=i+1 a(i,1:ngpq)=apwalmq(1:ngpq,io,lm) b(i,1:ngp)=dapwalm(1:ngp,io,lm) end do end do end do call zmmab(lmoapw(is),ngpq,ngp,a,b,ld,od) i=0 do l=0,lmaxapw do lm=l**2+1,(l+1)**2 do io=1,apword(l,is) i=i+1 a(i,1:ngpq)=dapwalmq(1:ngpq,io,lm) b(i,1:ngp)=apwalm(1:ngp,io,lm) end do end do end do call zmmab(lmoapw(is),ngpq,ngp,a,b,ld,od) end subroutine elk-10.4.5/src/PaxHeaders/dhmlaa.f900000644000000000000000000000013214760372377014007 xustar0030 mtime=1740764415.066363038 30 atime=1740764413.921357093 30 ctime=1740764415.066363038 elk-10.4.5/src/dhmlaa.f900000644002504400250440000000472014760372377016534 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dhmlaa(is,ias,ngp,ngpq,apwalm,apwalmq,dapwalm,dapwalmq,ld,dh) use modmain use modphonon implicit none ! arguments integer, intent(in) :: is,ias integer, intent(in) :: ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: dh(*) ! local variables integer io,jo,i integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb complex(8) z1 ! automatic arrays complex(8) y1(ngp),a1(lmoapw(is),ngpq),b1(lmoapw(is),ngp) complex(8) y2(ngp),a2(lmoapw(is),ngpq),b2(lmoapw(is),ngp) i=0 do l1=0,lmaxapw do lm1=l1**2+1,(l1+1)**2 do io=1,apword(l1,is) i=i+1 y1(1:ngp)=0.d0 do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do jo=1,apword(l3,is) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyyy(lma:lmb,lm3,lm1)*dhaa(lma:lmb,jo,l3,io,l1,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-12) then call zaxpy(ngp,z1,apwalm(:,jo,lm3),1,y1,1) end if end do end do end do if (ias == iasph) then y2(1:ngp)=0.d0 do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do jo=1,apword(l3,is) z1=0.d0 do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*haa(lma:lmb,jo,l3,io,l1,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-12) then call zaxpy(ngp,z1,dapwalm(:,jo,lm3),1,y1,1) call zaxpy(ngp,z1,apwalm(:,jo,lm3),1,y2,1) end if end do end do end do a2(i,1:ngpq)=dapwalmq(1:ngpq,io,lm1) b2(i,1:ngp)=y2(1:ngp) end if a1(i,1:ngpq)=apwalmq(1:ngpq,io,lm1) b1(i,1:ngp)=y1(1:ngp) end do end do end do call zmmab(lmoapw(is),ngpq,ngp,a1,b1,ld,dh) if (ias == iasph) then call zmmab(lmoapw(is),ngpq,ngp,a2,b2,ld,dh) end if end subroutine elk-10.4.5/src/PaxHeaders/hmlaaq.f900000644000000000000000000000013214760372377014024 xustar0030 mtime=1740764415.067363043 30 atime=1740764413.923357104 30 ctime=1740764415.067363043 elk-10.4.5/src/hmlaaq.f900000644002504400250440000000267114760372377016554 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hmlaaq(is,ias,ngp,ngpq,apwalm,apwalmq,ld,hq) use modmain implicit none integer, intent(in) :: is,ias,ngp,ngpq complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) integer, intent(in) :: ld complex(8), intent(inout) :: hq(*) ! local variables integer io,jo,i integer l0,l1,l2,l3 integer lm1,lm3,lma,lmb complex(8) z1 ! automatic arrays complex(8) y(ngp),a(lmoapw(is),ngpq),b(lmoapw(is),ngp) i=0 do l1=0,lmaxapw do lm1=l1**2+1,(l1+1)**2 do io=1,apword(l1,is) i=i+1 y(:)=0.d0 do l3=0,lmaxapw if (mod(l1+l3,2) == 0) then; l0=0; else; l0=1; end if do lm3=l3**2+1,(l3+1)**2 do jo=1,apword(l3,is) z1=0.d0 ! kinetic and potential contribution do l2=l0,lmaxo,2 lma=l2**2+1; lmb=lma+2*l2 z1=z1+sum(gntyry(lma:lmb,lm3,lm1)*haa(lma:lmb,jo,l3,io,l1,ias)) end do if (abs(dble(z1))+abs(aimag(z1)) > 1.d-14) then call zaxpy(ngp,z1,apwalm(:,jo,lm3),1,y,1) end if end do end do end do a(i,1:ngpq)=apwalmq(1:ngpq,io,lm1) b(i,1:ngp)=y(1:ngp) end do end do end do call zmmab(lmoapw(is),ngpq,ngp,a,b,ld,hq) end subroutine elk-10.4.5/src/PaxHeaders/dengyeph.f900000644000000000000000000000013214760372377014364 xustar0030 mtime=1740764415.068363048 30 atime=1740764413.925357114 30 ctime=1740764415.068363048 elk-10.4.5/src/dengyeph.f900000644002504400250440000000134314760372377017107 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine dengyeph use modmain use modphonon use modbog implicit none ! local variables integer ik,iq,i real(8) w ! change in electron energy per unit cell dengye=0.d0 do ik=1,nkpt w=wkpt(ik) do i=1,nstsv dengye=dengye+w*abs((evalsv(i,ik)-efermi)*dble(dvv(i,i,ik))) end do end do dengye=abs(occmax*dengye) ! change in phonon energy per unit cell dengyph=0.d0 do iq=1,nqpt w=wqpt(iq) do i=1,nbph dengyph=dengyph+w*abs(wphq(i,iq)*dble(dxx(i,i,iq))) end do end do ! sum of both dengy=dengye+dengyph end subroutine elk-10.4.5/src/PaxHeaders/gndsteph.f900000644000000000000000000000013214760372377014375 xustar0030 mtime=1740764415.070363059 30 atime=1740764413.927357125 30 ctime=1740764415.070363059 elk-10.4.5/src/gndsteph.f900000644002504400250440000001061414760372377017121 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine gndsteph use modmain use modphonon use modbog use modmpi use modomp implicit none ! local variables integer nmix,nwork real(8) dv character(64) str ! allocatable arrays real(8), allocatable :: work(:) ! initialise universal variables call init0 call init1 call init2 call readstate call genvsig call gencore call linengy call genapwlofr call gensocfr call genevfsv ! precise determination of the Fermi energy swidth0=swidth swidth=1.d-5 call occupy swidth=swidth0 ! initialise electron-phonon variables call initeph ! size of mixing vector for electron and phonon density matrices (complex array) nmix=2*size(duvwx) ! determine the size of the mixer work array nwork=-1 call mixerifc(mixtype,nmix,duvwx,dv,nwork,work) allocate(work(nwork)) ! initialise the mixer iscl=0 call mixerifc(mixtype,nmix,duvwx,dv,nwork,work) ! set the stop signal to .false. tstop=.false. ! set last self-consistent loop flag tlast=.false. ! only the MPI master process should write files if (mp_mpi) then ! open EPH_INFO.OUT file open(60,file='EPH_INFO.OUT',form='FORMATTED') call writebox(60,"Self-consistent loop started") ! open EPHGAP.OUT open(64,file='EPHGAP.OUT',form='FORMATTED') ! open RMSDVS.OUT open(65,file='RMSDVS.OUT',form='FORMATTED') ! open FACE.OUT open(67,file='FACE.OUT',form='FORMATTED') end if if (mp_mpi) write(*,*) ! begin the self-consistent loop do iscl=1,maxscl if (mp_mpi) then write(str,'("Loop number : ",I0)') iscl call writebox(60,trim(str)) flush(60) write(*,'("Info(gndsteph): self-consistent loop number : ",I4)') iscl end if if (iscl >= maxscl) then if (mp_mpi) then write(60,*) write(60,'("Reached self-consistent loops maximum")') end if tlast=.true. end if ! determine change in electron and phonon energies call dengyeph ! solve the electron and phonon eigenvalue equations call eveqneph ! update the Fermi energy call occupyuv if (mp_mpi) then ! write the electronic eigenvalues to file call writeevaluv ! write the phononic eigenvalues to file call writeevalwx ! write the Fermi energy to file call writefermi write(60,*) write(60,'("Energies :")') write(60,'(" Fermi",T30,": ",G22.12)') efermi write(60,'(" electronic change",T30,": ",G22.12)') dengye write(60,'(" phononic change",T30,": ",G22.12)') dengyph write(60,'(" sum of changes",T30,": ",G22.12)') dengy write(60,*) write(60,'("Estimated indirect band gap : ",G18.10)') bandgap(1) write(60,'(" from k-point ",I6," to k-point ",I6)') ikgap(1),ikgap(2) write(60,'("Estimated direct band gap : ",G18.10)') bandgap(2) write(60,'(" at k-point ",I6)') ikgap(3) write(60,*) write(60,'("Fermionic anomalous correlation entropy : ",G18.10)') face write(60,*) write(60,'("Electron-phonon scaling factor : ",G18.10)') ephscf(1) ! write estimated indirect band gap write(64,'(G22.12)') bandgap(1) flush(64) ! write the fermionic anomalous correlation entropy write(67,'(G18.10)') face flush(67) end if ! mix the old and new electron and phonon density matrices call mixerifc(mixtype,nmix,duvwx,dv,nwork,work) ! adjust the electron-phonon term scale factor towards 1 ephscf(1)=(1.d0-ephscf(2))*ephscf(1)+ephscf(2) ! exit self-consistent loop if required if (tlast) goto 10 ! check for convergence if (iscl >= 2) then if (mp_mpi) then write(60,*) write(60,'("RMS change in density matrices (target) : ",G18.10," (",& &G18.10,")")') dv,epspot write(65,'(G18.10)') dv flush(65) if (dv < epspot) then write(60,*) write(60,'("Convergence targets achieved")') tlast=.true. end if end if end if ! check for STOP file call checkstop if (tstop) tlast=.true. ! broadcast tlast from master process to all other processes call mpi_bcast(tlast,1,mpi_logical,0,mpicom,ierror) ! reset the OpenMP thread variables call omp_reset end do 10 continue if (mp_mpi) then call writebox(60,"Self-consistent loop stopped") ! close the EPH_INFO.OUT file close(60) ! close the EPHGAP.OUT file close(64) ! close the RMSDVS.OUT file close(65) ! close the FACE.OUT file close(67) end if deallocate(work) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/eveqneph.f900000644000000000000000000000013214760372377014374 xustar0030 mtime=1740764415.071363064 30 atime=1740764413.929357135 30 ctime=1740764415.071363064 elk-10.4.5/src/eveqneph.f900000644002504400250440000000702314760372377017120 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine eveqneph use modmain use modphonon use modbog use modmpi use modomp implicit none ! local variables integer iq,ik integer n,lp,nthd ! allocatable arrays complex(8), allocatable :: dw(:,:,:),ex(:,:,:),fy(:,:) complex(8), allocatable :: au(:,:,:),bv(:,:,:) !------------------------------------! ! phonon eigenvalue equation ! !------------------------------------! allocate(dw(nbph,nbph,nqpt),ex(nbph,nbph,nqpt),fy(nbph,nqpt)) ! parallel loop over reduced q-point set call holdthd(nqpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do iq=1,nqpt ! distribute among MPI processes if (mod(iq-1,np_mpi) /= lp_mpi) cycle ! generate the matrices D and E call hmlephde(iq,dw(:,:,iq),ex(:,:,iq)) ! zero the vector F fy(:,iq)=0.d0 ! solve the phononic Bogoliubov equation call eveqnwxy(nbph,pwxpsn,dw(:,:,iq),ex(:,:,iq),fy(:,iq),evalwx(:,iq)) end do !$OMP END DO !$OMP DO SCHEDULE(DYNAMIC) do iq=1,nqpt ! distribute among MPI processes if (mod(iq-1,np_mpi) /= lp_mpi) cycle ! compute the density matrices call dmatwx(nbph,dw(:,:,iq),ex(:,:,iq),dxx(:,:,iq),dwx(:,:,iq),xnorm(:,iq)) ! write the eigenvalues, eigenvectors and X-norms to file if (tlast) then call putevalwx(iq,evalwx(:,iq)) call putevecwxy(iq,dw(:,:,iq),ex(:,:,iq),fy(:,iq)) end if end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) deallocate(dw,ex,fy) ! broadcast arrays to every MPI process if (np_mpi > 1) then n=nbph*nbph do iq=1,nqpt lp=mod(iq-1,np_mpi) call mpi_bcast(evalwx(:,iq),nbph,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(xnorm(:,iq),nbph,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(dxx(:,:,iq),n,mpi_double_complex,lp,mpicom,ierror) call mpi_bcast(dwx(:,:,iq),n,mpi_double_complex,lp,mpicom,ierror) end do end if !--------------------------------------! ! electron eigenvalue equation ! !--------------------------------------! allocate(au(nstsv,nstsv,nkpt),bv(nstsv,nstsv,nkpt)) ! parallel loop over reduced k-point set call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! generate the matrix A call hmlepha(ik,au(:,:,ik)) ! generate the matrix B call hmlephb(ik,bv(:,:,ik)) ! solve the electronic Bogoliubov equation call eveqnuv(nstsv,au(:,:,ik),bv(:,:,ik),evaluv(:,ik)) end do !$OMP END DO !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! compute the density matrices call dmatuv(nstsv,efermi,evalsv(:,ik),au(:,:,ik),bv(:,:,ik),dvv(:,:,ik), & duv(:,:,ik),vnorm(:,ik)) ! write the eigenvalues and eigenvectors to file if (tlast) then call putevaluv(ik,evaluv(:,ik)) call putevecuv(ik,au(:,:,ik),bv(:,:,ik)) end if end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) deallocate(au,bv) ! broadcast arrays to every MPI process if (np_mpi > 1) then n=nstsv*nstsv do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(evaluv(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(vnorm(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(dvv(:,:,ik),n,mpi_double_complex,lp,mpicom,ierror) call mpi_bcast(duv(:,:,ik),n,mpi_double_complex,lp,mpicom,ierror) end do end if end subroutine elk-10.4.5/src/PaxHeaders/hmlepha.f900000644000000000000000000000013114760372377014176 xustar0030 mtime=1740764415.072363069 29 atime=1740764413.93035714 30 ctime=1740764415.072363069 elk-10.4.5/src/hmlepha.f900000644002504400250440000000406314760372377016724 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine hmlepha(ik,a) use modmain use modphonon use modbog use modomp implicit none ! arguments integer, intent(in) :: ik complex(8), intent(out) :: a(nstsv,nstsv) ! local variables integer iq,jq,ikq,isym,nthd integer i1,i2,j1,j2,l1,l2 real(8) vl(3),t0 complex(8) z1,z2 ! automatic arrays complex(4) ephmat(nstsv,nstsv,nbph) complex(8) x(nbph,nstsv),y(nstsv,nbph) ! prefactor t0=-2.d0*wqptnr*ephscf(1)**2/dengy a(:,:)=0.d0 if (anomalous) goto 10 ! parallel loop over non-reduced q-points call holdthd(nqptnr,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ephmat,x,y,jq,vl,isym,ikq) & !$OMP PRIVATE(i1,i2,j1,j2,l1,l2,z1,z2) & !$OMP REDUCTION(+:a) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iq=1,nqptnr ! equivalent reduced q-point jq=ivqiq(ivq(1,iq),ivq(2,iq),ivq(3,iq)) ! k+q-vector in lattice coordinates vl(:)=vkl(:,ik)+vql(:,iq) ! index to reduced k+q-vector call findkpt(vl,isym,ikq) ! read in the electron-phonon matrix elements from file call getephmkq(iq,ik,ephmat) ! perform the contraction do i2=1,nstsv do j2=1,nstsv do l2=1,nbph z1=0.d0 do j1=1,nstsv ! swap indices of VV† to get the density matrix at k+q z1=z1+ephmat(j1,i2,l2)*dvv(j2,j1,ikq) end do x(l2,j2)=z1 end do end do do l1=1,nbph do j2=1,nstsv z1=0.d0 do l2=1,nbph z2=dxx(l2,l1,jq)+dwx(l2,l1,jq) z1=z1+z2*x(l2,j2) end do y(j2,l1)=z1 end do end do do i1=1,i2 z1=0.d0 do l1=1,nbph do j2=1,nstsv z1=z1+conjg(ephmat(j2,i1,l1))*y(j2,l1) end do end do a(i1,i2)=a(i1,i2)+t0*z1 end do end do end do !$OMP END PARALLEL DO call freethd(nthd) 10 continue ! add the second-variational eigenvalues minus the Fermi energy do i1=1,nstsv a(i1,i1)=dble(a(i1,i1))+evalsv(i1,ik)-efermi end do end subroutine elk-10.4.5/src/PaxHeaders/hmlephb.f900000644000000000000000000000013014760372377014176 xustar0029 mtime=1740764415.07436308 30 atime=1740764413.932357151 29 ctime=1740764415.07436308 elk-10.4.5/src/hmlephb.f900000644002504400250440000000377314760372377016734 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine hmlephb(ik,b) use modmain use modphonon use modbog use modomp implicit none ! arguments integer, intent(in) :: ik complex(8), intent(out) :: b(nstsv,nstsv) ! local variables integer iq,jq,ikq,isym,nthd integer i1,i2,j1,j2,l1,l2 real(8) vl(3),t0 complex(8) z1,z2 ! automatic arrays complex(4) ephmat(nstsv,nstsv,nbph) complex(8) x(nbph,nstsv),y(nstsv,nbph) ! prefactor t0=-2.d0*wqptnr*ephscf(1)**2/dengy b(:,:)=0.d0 if (.not.anomalous) return ! parallel loop over non-reduced q-points call holdthd(nqptnr,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ephmat,x,y,jq,vl,isym,ikq) & !$OMP PRIVATE(i1,i2,j1,j2,l1,l2,z1,z2) & !$OMP REDUCTION(+:b) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iq=1,nqptnr ! equivalent reduced q-point jq=ivqiq(ivq(1,iq),ivq(2,iq),ivq(3,iq)) ! k+q-vector in lattice coordinates vl(:)=vkl(:,ik)+vql(:,iq) ! index to reduced k+q-vector call findkpt(vl,isym,ikq) ! read in the electron-phonon matrix elements from file call getephmkq(iq,ik,ephmat) ! perform the contraction do i2=1,nstsv if (abs(evalsv(i2,ik)-efermi) > ecutb) cycle do j1=1,nstsv do l2=1,nbph z1=0.d0 do j2=1,nstsv z1=z1+ephmat(j2,i2,l2)*duv(j1,j2,ikq) end do x(l2,j1)=z1 end do end do do l1=1,nbph do j1=1,nstsv z1=0.d0 do l2=1,nbph z2=dxx(l2,l1,jq)+dwx(l2,l1,jq) z1=z1+z2*x(l2,j1) end do y(j1,l1)=z1 end do end do do i1=1,nstsv if (bdiag.and.(i1 /= i2)) cycle if (abs(evalsv(i1,ik)-efermi) > ecutb) cycle z1=0.d0 do l1=1,nbph do j1=1,nstsv z1=z1+conjg(ephmat(j1,i1,l1))*y(j1,l1) end do end do b(i1,i2)=b(i1,i2)+t0*z1 end do end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/hmlephde.f900000644000000000000000000000013214760372377014347 xustar0030 mtime=1740764415.075363085 30 atime=1740764413.934357161 30 ctime=1740764415.075363085 elk-10.4.5/src/hmlephde.f900000644002504400250440000000557214760372377017102 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine hmlephde(iq,d,e) use modmain use modphonon use modbog use modomp implicit none ! arguments integer, intent(in) :: iq complex(8), intent(out) :: d(nbph,nbph),e(nbph,nbph) ! local variables integer ik,jk,ikq,isym,nthd integer i1,i2,j1,j2,l1,l2 real(8) vl(3),t0 complex(8) z1 ! automatic arrays complex(4) ephmat(nstsv,nstsv,nbph) complex(8) x(nstsv,nstsv),y(nstsv,nstsv) ! prefactor t0=-occmax*wkptnr*ephscf(1)**2/dengy e(:,:)=0.d0 ! parallel loop over non-reduced k-points call holdthd(nkptnr,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ephmat,x,y,jk,vl,isym,ikq) & !$OMP PRIVATE(l1,l2,j1,j2,i1,i2,z1) & !$OMP REDUCTION(+:e) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! k+q-vector in lattice coordinates vl(:)=vkl(:,ik)+vql(:,iq) ! index to reduced k+q-vector call findkpt(vl,isym,ikq) ! read in the electron-phonon matrix elements from file call getephmkq(iq,ik,ephmat) ! perform the contraction if (anomalous) then do l2=1,nbph do j1=1,nstsv do i2=1,nstsv z1=0.d0 do j2=1,nstsv z1=z1+ephmat(j2,i2,l2)*duv(j1,j2,ikq) end do x(i2,j1)=z1 end do end do do i1=1,nstsv do j1=1,nstsv z1=0.d0 do i2=1,nstsv z1=z1-conjg(duv(i1,i2,jk))*x(i2,j1) end do y(j1,i1)=z1 end do end do do l1=1,nbph if (ediag.and.(l1 /= l2)) cycle z1=0.d0 do i1=1,nstsv do j1=1,nstsv z1=z1+conjg(ephmat(j1,i1,l1))*y(j1,i1) end do end do e(l1,l2)=e(l1,l2)+t0*z1 end do end do else do l2=1,nbph do j2=1,nstsv do i2=1,nstsv z1=0.d0 do j1=1,nstsv ! swap indices of VV† to get the density matrix at k+q z1=z1+ephmat(j1,i2,l2)*dvv(j2,j1,ikq) end do x(i2,j2)=z1 end do end do do j2=1,nstsv do i1=1,nstsv z1=0.d0 do i2=1,nstsv ! swap indices of VV† to get density matrix at k z1=z1+dvv(i2,i1,jk)*x(i2,j2) end do y(i1,j2)=z1 end do end do do l1=1,nbph if (ediag.and.(l1 /= l2)) cycle z1=0.d0 do j2=1,nstsv do i1=1,nstsv z1=z1+conjg(ephmat(j2,i1,l1))*y(i1,j2) end do end do e(l1,l2)=e(l1,l2)+t0*z1 end do end do end if end do !$OMP END PARALLEL DO call freethd(nthd) ! determine the matrix D = D0 or D = D0 + E if (tephde) then d(:,:)=e(:,:) else d(:,:)=0.d0 end if do l1=1,nbph d(l1,l1)=d(l1,l1)+wphq(l1,iq) end do end subroutine elk-10.4.5/src/PaxHeaders/getephmkq.f900000644000000000000000000000013014760372377014544 xustar0029 mtime=1740764415.07636309 30 atime=1740764413.936357171 29 ctime=1740764415.07636309 elk-10.4.5/src/getephmkq.f900000644002504400250440000000135314760372377017272 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getephmkq(iqp,ikp,ephmat) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iqp,ikp complex(4), intent(out) :: ephmat(nstsv,nstsv,nbph) ! local variables integer isym,lspl,iq,ik,iv(3) if (iqp <= nqpt) then ! q-point is in the reduced set iq=iqp ik=ikp else ! q-point is not in the reduced set call findqpt(vql(:,iqp),isym,iq) lspl=lsplsymc(isym) call i3mtv(symlat(:,:,lspl),ivk(:,ikp),iv) iv(:)=modulo(iv(:),ngridk(:)) ik=ivkiknr(iv(1),iv(2),iv(3)) end if ephmat(:,:,:)=ephmkq(:,:,:,ik,iq) end subroutine elk-10.4.5/src/PaxHeaders/ephdos.f900000644000000000000000000000013214760372377014043 xustar0030 mtime=1740764415.077363095 30 atime=1740764413.937357177 30 ctime=1740764415.077363095 elk-10.4.5/src/ephdos.f900000644002504400250440000000475014760372377016573 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine ephdos use modmain use modphonon use modbog implicit none ! local variables integer nsk(3),ik,ist,iw real(8) v(3),dw,vn,t1 ! allocatable arrays integer, allocatable :: idx(:) real(8), allocatable :: w(:),f(:,:),g(:) ! initialise universal variables call init0 call init1 call init2 call initeph allocate(idx(nstsv),w(nstsv)) do ik=1,nkpt ! get the eigenvalues from file call getevaluv(ik,evaluv(:,ik)) ! negate eigenvalues corresponding to V-norm > 1/2 do ist=1,nstsv if (vnorm(ist,ik) > 0.5d0) evaluv(ist,ik)=-evaluv(ist,ik) end do ! arrange in ascending order w(:)=evaluv(:,ik) call sortidx(nstsv,w,idx) evaluv(:,ik)=w(idx(:)) ! put the V-norm into the same order as the eigenvalues w(:)=vnorm(:,ik) vnorm(:,ik)=w(idx(:)) end do deallocate(idx,w) ! generate the partial and total DOS and write to file allocate(w(nwplot),f(nstsv,nkptnr),g(nwplot)) ! generate frequency grid dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot w(iw)=dw*dble(iw-1)+wplot(1) end do ! number of subdivisions used for interpolation in the Brillouin zone nsk(:)=max(ngrkf/ngridk(:),1) ! set the weight array f(:,:)=occmax ! integrate over the Brillouin zone call brzint(nswplot,ngridk,nsk,ivkik,nwplot,wplot,nstsv,nstsv,evaluv,f,g) ! output the total electronic DOS to file open(50,file='TDOS_EPH.OUT.OUT',form='FORMATTED',action='WRITE') do iw=1,nwplot write(50,'(2G18.10)') w(iw),g(iw) end do close(50) ! output the FACE vs energy histogram to file open(50,file='FACEEH.OUT',form='FORMATTED',action='WRITE') do ik=1,nkpt ! map k-vector to first Brillouin zone v(:)=vkc(:,ik) call vecfbz(epslat,bvec,v) do ist=1,nstsv vn=vnorm(ist,ik) if ((vn > 0.d0).and.(vn < 1.d0)) then t1=-(vn*log(vn)+(1.d0-vn)*log(1.d0-vn)) else t1=0.d0 end if if (t1 < 1.d-4) cycle write(50,'(5G18.10)') evaluv(ist,ik),t1,v end do end do close(50) write(*,*) write(*,'("Info(ephdos):")') write(*,'(" Total electronic density of states for the electron-phonon")') write(*,'(" system written to TDOS_EPH.OUT.OUT")') write(*,*) write(*,'(" Fermionic anomalous correlation entropy vs energy histogram")') write(*,'(" written to FACEEH.OUT")') write(*,*) write(*,'(" Fermi energy is at zero in plots")') write(*,*) write(*,'(" DOS units are states/Hartree/unit cell")') deallocate(w,f,g) end subroutine elk-10.4.5/src/PaxHeaders/gradrhomt.f900000644000000000000000000000013214760372377014550 xustar0030 mtime=1740764415.079363105 30 atime=1740764413.939357187 30 ctime=1740764415.079363105 elk-10.4.5/src/gradrhomt.f900000644002504400250440000000164714760372377017302 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gradrhomt use modmain use modphonon implicit none ! local variables integer nr,nri,np ! allocatable arrays complex(8), allocatable :: zfmt(:),grhomt(:,:) allocate(zfmt(npmtmax),grhomt(npmtmax,3)) ! add gradient contribution from rigid shift of muffin-tin nr=nrmt(isph) nri=nrmti(isph) np=npmt(isph) ! convert the density to complex spherical harmonic expansion call rtozfmt(nr,nri,rhomt(:,iasph),zfmt) ! compute the gradient call gradzfmt(nr,nri,rlmt(:,-1,isph),wcrmt(:,:,isph),zfmt,npmtmax,grhomt) ! store density derivative for displaced atom if (tlast) drhomt(1:np,natmtot+1)=drhomt(1:np,iasph) ! subtract from the density derivative drhomt(1:np,iasph)=drhomt(1:np,iasph)-grhomt(1:np,ipph) deallocate(zfmt,grhomt) end subroutine elk-10.4.5/src/PaxHeaders/doccupy.f900000644000000000000000000000013214760372377014227 xustar0030 mtime=1740764415.080363111 30 atime=1740764413.941357197 30 ctime=1740764415.080363111 elk-10.4.5/src/doccupy.f900000644002504400250440000000217514760372377016756 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine doccupy use modmain use modphonon implicit none ! local variables integer, parameter :: maxit=1000 integer ik,jk,ist,it real(8) de0,de1,de real(8) dchg,x,dx,t1 ! external functions real(8), external :: sdelta if (.not.tphq0) return de0=1.d6 de1=-1.d6 do ik=1,nkptnr do ist=1,nstsv de=devalsv(ist,ik) if (de < de0) de0=de if (de > de1) de1=de end do end do t1=1.d0/swidth do it=1,maxit defermi=0.5d0*(de0+de1) dchg=0.d0 do ik=1,nkptnr jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) do ist=1,nstsv x=(efermi-evalsv(ist,jk))*t1 dx=(defermi-devalsv(ist,ik))*t1 doccsv(ist,ik)=occmax*sdelta(stype,x)*dx dchg=dchg+wkptnr*doccsv(ist,ik) end do end do if (dchg < 0.d0) then de0=defermi else de1=defermi end if if ((de1-de0) < 1.d-12) return end do write(*,*) write(*,'("Warning(doccupy): could not find Fermi energy derivative")') write(*,'(" for s.c. loop ",I5)') iscl end subroutine elk-10.4.5/src/PaxHeaders/dhmlrad.f900000644000000000000000000000013214760372377014174 xustar0030 mtime=1740764415.081363116 30 atime=1740764413.943357208 30 ctime=1740764415.081363116 elk-10.4.5/src/dhmlrad.f900000644002504400250440000000715114760372377016722 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dhmlrad use modmain use modphonon implicit none ! local variables integer is,ias integer nr,nri,iro,i0,i1 integer l1,l2,l3,lm2 integer io,jo,ilo,jlo complex(8) zsm ! begin loops over atoms and species do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 !---------------------------! ! APW-APW integrals ! !---------------------------! do l1=0,lmaxapw do io=1,apword(l1,is) do l3=0,lmaxapw do jo=1,apword(l3,is) do l2=0,lmaxi do lm2=l2**2+1,(l2+1)**2 i1=lmmaxi*(nri-1)+lm2 zsm=sum(apwfr(1:nri,1,io,l1,ias)*apwfr(1:nri,1,jo,l3,ias) & *wr2mt(1:nri,is)*dvsmt(lm2:i1:lmmaxi,ias)) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zsm=zsm+sum(apwfr(iro:nr,1,io,l1,ias)*apwfr(iro:nr,1,jo,l3,ias) & *wr2mt(iro:nr,is)*dvsmt(i0:i1:lmmaxo,ias)) dhaa(lm2,jo,l3,io,l1,ias)=zsm end do end do do l2=lmaxi+1,lmaxo do lm2=l2**2+1,(l2+1)**2 i0=lmmaxi*nri+lm2 i1=lmmaxo*(nr-iro)+i0 zsm=sum(apwfr(iro:nr,1,io,l1,ias)*apwfr(iro:nr,1,jo,l3,ias) & *wr2mt(iro:nr,is)*dvsmt(i0:i1:lmmaxo,ias)) dhaa(lm2,jo,l3,io,l1,ias)=zsm end do end do end do end do end do end do !-------------------------------------! ! local-orbital-APW integrals ! !-------------------------------------! do ilo=1,nlorb(is) l1=lorbl(ilo,is) do l3=0,lmaxapw do io=1,apword(l3,is) do l2=0,lmaxi do lm2=l2**2+1,(l2+1)**2 i1=lmmaxi*(nri-1)+lm2 zsm=sum(lofr(1:nri,1,ilo,ias)*apwfr(1:nri,1,io,l3,ias) & *wr2mt(1:nri,is)*dvsmt(lm2:i1:lmmaxi,ias)) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zsm=zsm+sum(lofr(iro:nr,1,ilo,ias)*apwfr(iro:nr,1,io,l3,ias) & *wr2mt(iro:nr,is)*dvsmt(i0:i1:lmmaxo,ias)) dhloa(lm2,io,l3,ilo,ias)=zsm end do end do do l2=lmaxi+1,lmaxo do lm2=l2**2+1,(l2+1)**2 i0=lmmaxi*nri+lm2 i1=lmmaxo*(nr-iro)+i0 zsm=sum(lofr(iro:nr,1,ilo,ias)*apwfr(iro:nr,1,io,l3,ias) & *wr2mt(iro:nr,is)*dvsmt(i0:i1:lmmaxo,ias)) dhloa(lm2,io,l3,ilo,ias)=zsm end do end do end do end do end do !-----------------------------------------------! ! local-orbital-local-orbital integrals ! !-----------------------------------------------! do ilo=1,nlorb(is) l1=lorbl(ilo,is) do jlo=1,nlorb(is) l3=lorbl(jlo,is) do l2=0,lmaxi do lm2=l2**2+1,(l2+1)**2 i1=lmmaxi*(nri-1)+lm2 zsm=sum(lofr(1:nri,1,ilo,ias)*lofr(1:nri,1,jlo,ias)*wr2mt(1:nri,is) & *dvsmt(lm2:i1:lmmaxi,ias)) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zsm=zsm+sum(lofr(iro:nr,1,ilo,ias)*lofr(iro:nr,1,jlo,ias) & *wr2mt(iro:nr,is)*dvsmt(i0:i1:lmmaxo,ias)) dhlolo(lm2,jlo,ilo,ias)=zsm end do end do do l2=lmaxi+1,lmaxo do lm2=l2**2+1,(l2+1)**2 i0=lmmaxi*nri+lm2 i1=lmmaxo*(nr-iro)+i0 zsm=sum(lofr(iro:nr,1,ilo,ias)*lofr(iro:nr,1,jlo,ias) & *wr2mt(iro:nr,is)*dvsmt(i0:i1:lmmaxo,ias)) dhlolo(lm2,jlo,ilo,ias)=zsm end do end do end do end do ! end loops over atoms and species end do end subroutine elk-10.4.5/src/PaxHeaders/gendwfsv.f900000644000000000000000000000013214760372377014404 xustar0030 mtime=1740764415.082363121 30 atime=1740764413.945357218 30 ctime=1740764415.082363121 elk-10.4.5/src/gendwfsv.f900000644002504400250440000001250314760372377017127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendwfsv(tsh,tgp,nst,idx,ngp,ngpq,igpqig,apwalmq,dapwalm,evecfv, & devecfv,evecsv,devecsv,dwfmt,ld,dwfir) use modmain implicit none ! arguments logical, intent(in) :: tsh,tgp integer, intent(in) :: nst,idx(*) integer, intent(in) :: ngp(nspnfv),ngpq(nspnfv),igpqig(ngkmax,nspnfv) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv) complex(8), intent(in) :: devecfv(nmatmax,nstfv,nspnfv) complex(8), intent(in) :: evecsv(nstsv,nstsv),devecsv(nstsv,nstsv) complex(8), intent(out) :: dwfmt(npcmtmax,natmtot,nspinor,nst) integer, intent(in) :: ld complex(8), intent(out) :: dwfir(ld,nspinor,nst) ! local variables integer ist,ispn,jspn integer is,ia,ias,nrc,nrci integer npc,igp,ifg,i,j,k real(8) t0 complex(8) z1 ! automatic arrays logical done(nstfv),ddone(nstfv) ! allocatable arrays complex(8), allocatable :: wfmt1(:,:),wfmt2(:),dwfmt1(:,:) !---------------------------------------------! ! muffin-tin wavefunction derivatives ! !---------------------------------------------! if (tevecsv) then allocate(wfmt1(npcmtmax,nstfv),dwfmt1(npcmtmax,nstfv)) end if if (.not.tsh) allocate(wfmt2(npcmtmax)) do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) do ia=1,natoms(is) ias=idxas(ia,is) done(:)=.false. do j=1,nst k=idx(j) if (tevecsv) then i=0 do ispn=1,nspinor jspn=jspnfv(ispn) dwfmt(1:npc,ias,ispn,j)=0.d0 do ist=1,nstfv i=i+1 z1=devecsv(i,k) !***** check if tq0 is needed here if (abs(dble(z1))+abs(aimag(z1)) > epsocc) then if (.not.done(ist)) then if (tsh) then call wfmtfv(ias,ngp(jspn),apwalmq(:,:,:,ias,jspn), & evecfv(:,ist,jspn),wfmt1(:,ist)) else call wfmtfv(ias,ngp(jspn),apwalmq(:,:,:,ias,jspn), & evecfv(:,ist,jspn),wfmt2) call zbsht(nrc,nrci,wfmt2,wfmt1(:,ist)) end if done(ist)=.true. end if call zaxpy(npc,z1,wfmt1(:,ist),1,dwfmt(:,ias,ispn,j),1) end if z1=evecsv(i,k) if (abs(dble(z1))+abs(aimag(z1)) > epsocc) then if (.not.ddone(ist)) then if (tsh) then call dwfmtfv(ias,ngp(jspn),ngpq(jspn), & apwalmq(:,:,:,ias,jspn),dapwalm(:,:,:,jspn), & evecfv(:,ist,jspn),devecfv(:,ist,jspn),dwfmt1(:,ist)) else call dwfmtfv(ias,ngp(jspn),ngpq(jspn), & apwalmq(:,:,:,ias,jspn),dapwalm(:,:,:,jspn), & evecfv(:,ist,jspn),devecfv(:,ist,jspn),wfmt2) call zbsht(nrc,nrci,wfmt2,dwfmt1(:,ist)) end if ddone(ist)=.true. end if call zaxpy(npc,z1,dwfmt1(:,ist),1,dwfmt(:,ias,ispn,j),1) end if end do end do else if (tsh) then call dwfmtfv(ias,ngp,ngpq,apwalmq(:,:,:,ias,1),dapwalm,evecfv(:,k,1),& devecfv(:,k,1),dwfmt(:,ias,1,j)) else call dwfmtfv(ias,ngp,ngpq,apwalmq(:,:,:,ias,1),dapwalm,evecfv(:,k,1),& devecfv(:,k,1),wfmt2) call zbsht(nrc,nrci,wfmt2,dwfmt(:,ias,1,j)) end if end if end do end do end do if (tevecsv) deallocate(wfmt1,dwfmt1) if (.not.tsh) deallocate(wfmt2) !-----------------------------------------------! ! interstitial wavefunction derivatives ! !-----------------------------------------------! t0=1.d0/sqrt(omega) do j=1,nst k=idx(j) dwfir(1:ld,1:nspinor,j)=0.d0 if (tevecsv) then i=0 do ispn=1,nspinor jspn=jspnfv(ispn) do ist=1,nstfv i=i+1 z1=devecsv(i,k) !***** check if tq0 is needed here if (abs(dble(z1))+abs(aimag(z1)) > epsocc) then if (tgp) then do igp=1,ngp(jspn) dwfir(igp,ispn,j)=dwfir(igp,ispn,j)+z1*evecfv(igp,ist,jspn) end do else z1=t0*z1 do igp=1,ngp(jspn) ifg=igfc(igpqig(igp,jspn)) dwfir(ifg,ispn,j)=dwfir(ifg,ispn,j)+z1*evecfv(igp,ist,jspn) end do end if end if z1=evecsv(i,k) if (abs(dble(z1))+abs(aimag(z1)) > epsocc) then if (tgp) then do igp=1,ngpq(jspn) dwfir(igp,ispn,j)=dwfir(igp,ispn,j)+z1*devecfv(igp,ist,jspn) end do else z1=t0*z1 do igp=1,ngpq(jspn) ifg=igfc(igpqig(igp,jspn)) dwfir(ifg,ispn,j)=dwfir(ifg,ispn,j)+z1*devecfv(igp,ist,jspn) end do end if end if end do end do else if (tgp) then do igp=1,ngpq(1) dwfir(igp,1,j)=devecfv(igp,k,1) end do else do igp=1,ngpq(1) ifg=igfc(igpqig(igp,1)) dwfir(ifg,1,j)=t0*devecfv(igp,k,1) end do end if end if if (.not.tgp) then do ispn=1,nspinor call zfftifc(3,ngdgc,1,dwfir(:,ispn,j)) end do end if end do end subroutine elk-10.4.5/src/PaxHeaders/dwfmtfv.f900000644000000000000000000000013214760372377014236 xustar0030 mtime=1740764415.084363131 30 atime=1740764413.947357228 30 ctime=1740764415.084363131 elk-10.4.5/src/dwfmtfv.f900000644002504400250440000000406414760372377016764 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dwfmtfv(ias,ngp,ngpq,apwalmq,dapwalm,evecfv,devecfv,dwfmt) use modmain use modphonon implicit none ! arguments integer, intent(in) :: ias,ngp,ngpq complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: evecfv(nmatmax),devecfv(nmatmax) complex(8), intent(out) :: dwfmt(*) ! local variables integer is,io,ilo integer nrci,nrco,iro integer l,lm,npci,i complex(8) z1 ! external functions complex(8), external :: zdotu is=idxis(ias) iro=nrmti(is)+lradstp nrci=nrcmti(is) nrco=nrcmt(is)-nrci npci=npcmti(is) ! zero the wavefunction derivative dwfmt(1:npcmt(is))=0.d0 !-----------------------! ! APW functions ! !-----------------------! do l=0,lmaxo do lm=l**2+1,(l+1)**2 i=npci+lm do io=1,apword(l,is) z1=zdotu(ngpq,devecfv,1,apwalmq(:,io,lm),1) if (ias == iasph) then z1=z1+zdotu(ngp,evecfv,1,dapwalm(:,io,lm),1) end if if (l <= lmaxi) then call zfzrf(nrci,z1,lradstp,apwfr(1,1,io,l,ias),lmmaxi,dwfmt(lm)) end if call zfzrf(nrco,z1,lradstp,apwfr(iro,1,io,l,ias),lmmaxo,dwfmt(i)) end do end do end do !---------------------------------! ! local-orbital functions ! !---------------------------------! do ilo=1,nlorb(is) l=lorbl(ilo,is) do lm=l**2+1,(l+1)**2 i=npci+lm z1=devecfv(ngpq+idxlo(lm,ilo,ias)) if (l <= lmaxi) then call zfzrf(nrci,z1,lradstp,lofr(1,1,ilo,ias),lmmaxi,dwfmt(lm)) end if call zfzrf(nrco,z1,lradstp,lofr(iro,1,ilo,ias),lmmaxo,dwfmt(i)) end do end do return contains pure subroutine zfzrf(n,z,ld1,rf,ld2,zf) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: z integer, intent(in) :: ld1 real(8), intent(in) :: rf(ld1,n) integer, intent(in) :: ld2 complex(8), intent(inout) :: zf(ld2,n) zf(1,:)=zf(1,:)+z*rf(1,:) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/gengqvec.f900000644000000000000000000000013214760372377014360 xustar0030 mtime=1740764415.085363137 30 atime=1740764413.948357234 30 ctime=1740764415.085363137 elk-10.4.5/src/gengqvec.f900000644002504400250440000000154714760372377017111 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengqvec(iq) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq ! local variables integer ig do ig=1,ngvec ! G+q-vector in Cartesian coordinates vgqc(1:3,ig)=vgc(1:3,ig)+vqc(1:3,iq) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! compute the spherical Bessel functions j_l(|G+q|R_mt) call genjlgprmt(lnpsd,ngvec,gqc,ngvec,jlgqrmt) ! structure factors for G+q call gensfacgp(ngvec,vgqc,ngvec,sfacgq) ! generate the smooth step function form factors for G+q call genffacgp(ngvec,gqc,ngvec,ffacgq) end subroutine elk-10.4.5/src/PaxHeaders/writedvs.f900000644000000000000000000000013214760372377014430 xustar0030 mtime=1740764415.087363147 30 atime=1740764413.950357244 30 ctime=1740764415.087363147 elk-10.4.5/src/writedvs.f900000644002504400250440000000147214760372377017156 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writedvs(fext) use modmain use modphonon implicit none ! arguments character(*), intent(in) :: fext ! local variables integer is,ias ! allocatable arrays complex(8), allocatable :: zfmt(:,:,:) allocate(zfmt(lmmaxo,nrmtmax,natmtot)) open(150,file='DVS'//trim(fext),form='UNFORMATTED',action='WRITE') write(150) version write(150) nspecies write(150) lmmaxo do is=1,nspecies write(150) natoms(is) write(150) nrmt(is) end do write(150) ngridg do ias=1,natmtot is=idxis(ias) call zfmtpack(.false.,nrmt(is),nrmti(is),dvsmt(:,ias),zfmt(:,:,ias)) end do write(150) zfmt,dvsir close(150) deallocate(zfmt) end subroutine elk-10.4.5/src/PaxHeaders/dyntask.f900000644000000000000000000000013214760372377014236 xustar0030 mtime=1740764415.088363152 30 atime=1740764413.952357255 30 ctime=1740764415.088363152 elk-10.4.5/src/dyntask.f900000644002504400250440000000270114760372377016760 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dyntask(fnum,fext) use modmain use modphonon use modmpi implicit none ! arguments integer, intent(in) :: fnum character(*), intent(out) :: fext ! local variables logical exist ! only master process should search for file if (.not.mp_mpi) goto 10 do ipph=1,3 do isph=1,nspecies do iaph=1,natoms(isph) do iqph=1,nqpt ! construct the dynamical matrix file extension call dynfext(iqph,isph,iaph,ipph,fext) ! determine if the DYN file with this extension exists inquire(file='DYN'//trim(fext),exist=exist) if (.not.exist) then open(fnum,file='DYN'//trim(fext),form='FORMATTED') iasph=idxas(iaph,isph) goto 10 end if end do end do end do end do iqph=0; isph=0; iaph=0; iasph=0; ipph=0 write(*,'("Info(dyntask): nothing more to do")') 10 continue ! broadcast to all other MPI processes call mpi_bcast(iqph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(isph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(iaph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(iasph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(ipph,1,mpi_integer,0,mpicom,ierror) if (iqph == 0) then fext='.OUT' else call dynfext(iqph,isph,iaph,ipph,fext) end if ! set the q = 0 flag tphq0=(iqph == 1) end subroutine elk-10.4.5/src/PaxHeaders/dpotxc.f900000644000000000000000000000013114760372377014061 xustar0030 mtime=1740764415.089363157 29 atime=1740764413.95335726 30 ctime=1740764415.089363157 elk-10.4.5/src/dpotxc.f900000644002504400250440000001106314760372377016605 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dpotxc use modmain use modphonon implicit none ! local variables integer idm,is,ias integer nr,nri,nrc,nrci integer ir,np ! allocatable arrays real(8), allocatable :: fxcmt(:,:,:,:),fxcir(:,:,:) complex(8), allocatable :: dvmt(:),dbmt(:,:) ! compute the exchange-correlation kernel if (spinpol) then allocate(fxcmt(npmtmax,natmtot,4,4),fxcir(ngtot,4,4)) call genspfxcr(.false.,fxcmt,fxcir) else allocate(fxcmt(npmtmax,natmtot,1,1),fxcir(ngtot,1,1)) call genfxcr(.false.,fxcmt,fxcir) end if allocate(dvmt(npmtmax)) if (spinpol) allocate(dbmt(npmtmax,3)) !---------------------------------------! ! muffin-tin potential and field ! !---------------------------------------! ! note: muffin-tin functions are in spherical coordinates do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) nrc=nrcmt(is) nrci=nrcmti(is) np=npmt(is) ! charge-charge contribution to potential derivative dvmt(1:np)=fxcmt(1:np,ias,1,1)*drhomt(1:np,ias) ! spin-polarised case if (spinpol) then if (ncmag) then ! non-collinear ! add charge-spin contribution to potential derivative dvmt(1:np)=dvmt(1:np) & +fxcmt(1:np,ias,1,2)*dmagmt(1:np,ias,1) & +fxcmt(1:np,ias,1,3)*dmagmt(1:np,ias,2) & +fxcmt(1:np,ias,1,4)*dmagmt(1:np,ias,3) ! spin-charge contribution to B-field derivative dbmt(1:np,1)=fxcmt(1:np,ias,1,2)*drhomt(1:np,ias) dbmt(1:np,2)=fxcmt(1:np,ias,1,3)*drhomt(1:np,ias) dbmt(1:np,3)=fxcmt(1:np,ias,1,4)*drhomt(1:np,ias) ! add spin-spin contribution to B-field derivative ! (note: fxc is stored as an upper triangular matrix) dbmt(1:np,1)=dbmt(1:np,1) & +fxcmt(1:np,ias,2,2)*dmagmt(1:np,ias,1) & +fxcmt(1:np,ias,2,3)*dmagmt(1:np,ias,2) & +fxcmt(1:np,ias,2,4)*dmagmt(1:np,ias,3) dbmt(1:np,2)=dbmt(1:np,2) & +fxcmt(1:np,ias,2,3)*dmagmt(1:np,ias,1) & +fxcmt(1:np,ias,3,3)*dmagmt(1:np,ias,2) & +fxcmt(1:np,ias,3,4)*dmagmt(1:np,ias,3) dbmt(1:np,3)=dbmt(1:np,3) & +fxcmt(1:np,ias,2,4)*dmagmt(1:np,ias,1) & +fxcmt(1:np,ias,3,4)*dmagmt(1:np,ias,2) & +fxcmt(1:np,ias,4,4)*dmagmt(1:np,ias,3) else ! collinear ! add charge-spin contribution to potential derivative dvmt(1:np)=dvmt(1:np)+fxcmt(1:np,ias,1,4)*dmagmt(1:np,ias,1) ! spin-charge contribution to B-field derivative dbmt(1:np,1)=fxcmt(1:np,ias,1,4)*drhomt(1:np,ias) ! add spin-spin contribution to B-field derivative dbmt(1:np,1)=dbmt(1:np,1)+fxcmt(1:np,ias,4,4)*dmagmt(1:np,ias,1) end if end if ! convert potential derivative to spherical harmonics call zfsht(nr,nri,dvmt,dvsmt(:,ias)) ! convert magnetic field derivative to spherical harmonics on coarse mesh do idm=1,ndmag call zfmtftoc(nrc,nrci,dbmt(:,idm),dbsmt(:,ias,idm)) call zfshtip(nrc,nrci,dbsmt(:,ias,idm)) end do end do !------------------------------------------! ! interstitial potential and field ! !------------------------------------------! ! charge-charge contribution to potential derivative do ir=1,ngtot dvsir(ir)=fxcir(ir,1,1)*drhoir(ir) end do ! spin-polarised case if (spinpol) then if (ncmag) then ! non-collinear do ir=1,ngtot ! add charge-spin contribution to potential derivative dvsir(ir)=dvsir(ir) & +fxcir(ir,1,2)*dmagir(ir,1) & +fxcir(ir,1,3)*dmagir(ir,2) & +fxcir(ir,1,4)*dmagir(ir,3) ! spin-charge contribution to B-field derivative dbsir(ir,1)=fxcir(ir,1,2)*drhoir(ir) dbsir(ir,2)=fxcir(ir,1,3)*drhoir(ir) dbsir(ir,3)=fxcir(ir,1,4)*drhoir(ir) ! add spin-spin contribution to B-field derivative dbsir(ir,1)=dbsir(ir,1) & +fxcir(ir,2,2)*dmagir(ir,1) & +fxcir(ir,2,3)*dmagir(ir,2) & +fxcir(ir,2,4)*dmagir(ir,3) dbsir(ir,2)=dbsir(ir,2) & +fxcir(ir,2,3)*dmagir(ir,1) & +fxcir(ir,3,3)*dmagir(ir,2) & +fxcir(ir,3,4)*dmagir(ir,3) dbsir(ir,3)=dbsir(ir,3) & +fxcir(ir,2,4)*dmagir(ir,1) & +fxcir(ir,3,4)*dmagir(ir,2) & +fxcir(ir,4,4)*dmagir(ir,3) end do else ! collinear do ir=1,ngtot ! add charge-spin contribution to potential derivative dvsir(ir)=dvsir(ir)+fxcir(ir,1,4)*dmagir(ir,1) ! spin-charge contribution to B-field derivative dbsir(ir,1)=fxcir(ir,1,4)*drhoir(ir) ! add spin-spin contribution to B-field derivative dbsir(ir,1)=dbsir(ir,1)+fxcir(ir,4,4)*dmagir(ir,1) end do end if end if deallocate(fxcmt,fxcir,dvmt) if (spinpol) deallocate(dbmt) end subroutine elk-10.4.5/src/PaxHeaders/deveqnfv.f900000644000000000000000000000013114760372377014376 xustar0030 mtime=1740764415.091363168 29 atime=1740764413.95535727 30 ctime=1740764415.091363168 elk-10.4.5/src/deveqnfv.f900000644002504400250440000000722514760372377017127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine deveqnfv(ngp,ngpq,igpig,igpqig,vgpc,vgpqc,evalfv,apwalm,apwalmq, & dapwalm,dapwalmq,evecfv,devalfvp,devecfv) use modmain use modphonon use modomp implicit none ! arguments integer, intent(in) :: ngp,ngpq integer, intent(in) :: igpig(ngkmax),igpqig(ngkmax) real(8), intent(in) :: vgpc(3,ngkmax),vgpqc(3,ngkmax) real(8), intent(in) :: evalfv(nstfv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw,natmtot) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: dapwalmq(ngkmax,apwordmax,lmmaxapw) complex(8), intent(in) :: evecfv(nmatmax,nstfv) real(8), intent(out) :: devalfvp(nstfv) complex(8), intent(out) :: devecfv(nmatmax,nstfv) ! local variables integer nm,nmq,is,ias,jst,i integer lwork,info,nthd real(8) t1 complex(8) z1 ! allocatable arrays real(8), allocatable :: w(:),rwork(:) complex(8), allocatable :: h(:,:),o(:,:),dh(:,:),od(:,:) complex(8), allocatable :: x(:),y(:),work(:) ! external functions real(8), external :: ddot ! matrix sizes for k and k+q nm=ngp+nlotot nmq=ngpq+nlotot allocate(h(nmq,nmq),o(nmq,nmq)) ! compute the Hamiltonian and overlap matrices at p+q call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP NUM_THREADS(nthd) !$OMP SECTION call hmlfv(nmq,ngpq,igpqig,vgpqc,apwalmq,h) !$OMP SECTION call olpfv(nmq,ngpq,igpqig,apwalmq,o) !$OMP END PARALLEL SECTIONS call freethd(nthd) ! solve the generalised eigenvalue problem (H - eⱼ O)|vⱼ> = 0 ! (note: these are also the eigenvalues/vectors of O⁻¹ H ) lwork=2*nmq allocate(w(nmq),rwork(3*nmq),work(lwork)) call zhegv(1,'V','U',nmq,h,nmq,o,nmq,w,work,lwork,rwork,info) if (info /= 0) then write(*,*) write(*,'("Error(deveqnfv): diagonalisation failed")') write(*,'(" ZHEGV returned INFO = ",I8)') info write(*,*) stop end if deallocate(rwork,o,work) ! compute the Hamiltonian and overlap matrix derivatives allocate(dh(nmq,nm),od(nmq,nm)) call holdthd(2,nthd) !$OMP PARALLEL SECTIONS DEFAULT(SHARED) & !$OMP PRIVATE(ias,is) & !$OMP NUM_THREADS(nthd) !$OMP SECTION call dhmlistl(ngp,ngpq,igpig,igpqig,vgpc,vgpqc,nmq,dh) dh(ngpq+1:nmq,1:ngp)=0.d0 dh(1:nmq,ngp+1:nm)=0.d0 do ias=1,natmtot is=idxis(ias) call dhmlaa(is,ias,ngp,ngpq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),dapwalm, & dapwalmq,nmq,dh) call dhmlalo(is,ias,ngp,ngpq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),dapwalm, & dapwalmq,nmq,dh) call dhmllolo(is,ias,ngp,ngpq,nmq,dh) end do !$OMP SECTION call dolpistl(ngp,ngpq,igpig,igpqig,nmq,od) od(ngpq+1:nmq,1:ngp)=0.d0 od(1:nmq,ngp+1:nm)=0.d0 do ias=1,natmtot is=idxis(ias) call dolpaa(is,ias,ngp,ngpq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),dapwalm, & dapwalmq,nmq,od) call dolpalo(is,ias,ngp,ngpq,dapwalm,dapwalmq,nmq,od) end do !$OMP END PARALLEL SECTIONS call freethd(nthd) allocate(x(nmq),y(nmq)) ! loop over states do jst=1,nstfv ! compute |dvⱼ> = V (eⱼ - D)⁻¹ V† (dH - eⱼ dO)|vⱼ> z1=-evalfv(jst) call zgemv('N',nmq,nm,z1,od,nmq,evecfv(:,jst),1,zzero,x,1) call zgemv('N',nmq,nm,zone,dh,nmq,evecfv(:,jst),1,zone,x,1) ! compute the first-order change in eigenvalue if (tphq0) then devalfvp(jst)=ddot(2*nmq,evecfv(:,jst),1,x,1) else devalfvp(jst)=0.d0 end if call zgemv('C',nmq,nmq,zone,h,nmq,x,1,zzero,y,1) do i=1,nmq t1=evalfv(jst)-w(i) if (abs(t1) > epsdev) then y(i)=y(i)/t1 else y(i)=0.d0 end if end do call zgemv('N',nmq,nmq,zone,h,nmq,y,1,zzero,devecfv(:,jst),1) end do deallocate(w,h,dh,od,x,y) end subroutine elk-10.4.5/src/PaxHeaders/drhomagk.f900000644000000000000000000000013114760372377014354 xustar0030 mtime=1740764415.092363173 29 atime=1740764413.95735728 30 ctime=1740764415.092363173 elk-10.4.5/src/drhomagk.f900000644002504400250440000001523114760372377017101 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine drhomagk(ngp,ngpq,igpig,igpqig,occsvp,doccsvp,apwalm,apwalmq, & dapwalm,evecfv,devecfv,evecsv,devecsv) use modmain use modphonon implicit none ! arguments integer, intent(in) :: ngp(nspnfv),ngpq(nspnfv) integer, intent(in) :: igpig(ngkmax,nspnfv),igpqig(ngkmax,nspnfv) real(8), intent(in) :: occsvp(nstsv),doccsvp(nstsv) complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: apwalmq(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv) complex(8), intent(in) :: dapwalm(ngkmax,apwordmax,lmmaxapw,nspnfv) complex(8), intent(in) :: evecfv(nmatmax,nstfv,nspnfv) complex(8), intent(in) :: devecfv(nmatmax,nstfv,nspnfv) complex(8), intent(in) :: evecsv(nstsv,nstsv),devecsv(nstsv,nstsv) ! local variables integer nst,ist,jst integer is,ias,npc real(8) wo,dwo ! automatic arrays integer idx(nstsv) ! allocatable arrays complex(8), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(8), allocatable :: dwfmt(:,:,:,:),dwfir(:,:,:) ! count and index the occupied states nst=0 do ist=1,nstsv if (abs(occsvp(ist)) < epsocc) cycle nst=nst+1 idx(nst)=ist end do ! generate the wavefunctions allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfir(ngtc,nspinor,nst)) call genwfsv(.false.,.false.,nst,idx,ngdgc,igfc,ngp,igpig,apwalm,evecfv,evecsv,& wfmt,ngtc,wfir) ! generate the wavefunction derivatives allocate(dwfmt(npcmtmax,natmtot,nspinor,nst),dwfir(ngtc,nspinor,nst)) call gendwfsv(.false.,.false.,nst,idx,ngp,ngpq,igpqig,apwalmq,dapwalm,evecfv, & devecfv,evecsv,devecsv,dwfmt,ngtc,dwfir) ! loop over occupied states do ist=1,nst jst=idx(ist) wo=2.d0*wkptnr*occsvp(jst) dwo=wkptnr*doccsvp(jst) !----------------------------------------------! ! muffin-tin density and magnetisation ! !----------------------------------------------! do ias=1,natmtot is=idxis(ias) npc=npcmt(is) !$OMP CRITICAL(drhomagk_1) if (spinpol) then ! spin-polarised if (ncmag) then ! non-collinear call drmk1(npc,wo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & dwfmt(:,ias,1,jst),dwfmt(:,ias,2,jst),drhomt(:,ias),dmagmt(:,ias,1), & dmagmt(:,ias,2),dmagmt(:,ias,3)) if (tphq0) then call drmk01(npc,dwo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & drhomt(:,ias),dmagmt(:,ias,1),dmagmt(:,ias,2),dmagmt(:,ias,3)) end if else ! collinear call drmk2(npc,wo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & dwfmt(:,ias,1,jst),dwfmt(:,ias,2,jst),drhomt(:,ias),dmagmt(:,ias,1)) if (tphq0) then call drmk02(npc,dwo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & drhomt(:,ias),dmagmt(:,ias,1)) end if end if else ! spin-unpolarised call drmk3(npc,wo,wfmt(:,ias,1,jst),dwfmt(:,ias,1,jst),drhomt(:,ias)) if (tphq0) then call drmk03(npc,dwo,wfmt(:,ias,1,jst),drhomt(:,ias)) end if end if !$OMP END CRITICAL(drhomagk_1) !****** use lock end do !------------------------------------------------! ! interstitial density and magnetisation ! !------------------------------------------------! !$OMP CRITICAL(drhomagk_2) if (spinpol) then ! spin-polarised if (ncmag) then call drmk1(ngtc,wo,wfir(:,1,jst),wfir(:,2,jst),dwfir(:,1,jst), & dwfir(:,2,jst),drhoir,dmagir,dmagir(:,2),dmagir(:,3)) if (tphq0) then call drmk01(ngtc,dwo,wfir(:,1,jst),wfir(:,2,jst),drhoir,dmagir, & dmagir(:,2),dmagir(:,3)) end if else ! collinear call drmk2(ngtc,wo,wfir(:,1,jst),wfir(:,2,jst),dwfir(:,1,jst), & dwfir(:,2,jst),drhoir,dmagir) if (tphq0) then call drmk02(ngtc,dwo,wfir(:,1,jst),wfir(:,2,jst),drhoir,dmagir) end if end if else ! spin-unpolarised call drmk3(ngtc,wo,wfir(:,1,jst),dwfir(:,1,jst),drhoir) if (tphq0) then call drmk03(ngtc,dwo,wfir(:,1,jst),drhoir) end if end if !$OMP END CRITICAL(drhomagk_2) ! end loop over states end do deallocate(wfmt,wfir,dwfmt,dwfir) return contains pure subroutine drmk1(n,wo,wf1,wf2,dwf1,dwf2,drho,dmag1,dmag2,dmag3) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wo complex(8), intent(in) :: wf1(n),wf2(n) complex(8), intent(in) :: dwf1(n),dwf2(n) complex(8), intent(inout) :: drho(n) complex(8), intent(inout) :: dmag1(n),dmag2(n),dmag3(n) ! local variables integer i complex(8) z1,z2,z3,z4,z5,z6 do i=1,n z1=conjg(wf1(i)) z2=conjg(wf2(i)) z3=dwf1(i) z4=dwf2(i) z5=z1*z3 z6=z2*z4 drho(i)=drho(i)+wo*(z5+z6) dmag3(i)=dmag3(i)+wo*(z5-z6) z5=z1*z4 z6=z2*z3 dmag1(i)=dmag1(i)+wo*(z5+z6) z5=z5-z6 dmag2(i)=dmag2(i)+wo*zmi*z5 end do end subroutine pure subroutine drmk01(n,dwo,wf1,wf2,drho,dmag1,dmag2,dmag3) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: dwo complex(8), intent(in) :: wf1(n),wf2(n) complex(8), intent(inout) :: drho(n) complex(8), intent(inout) :: dmag1(n),dmag2(n),dmag3(n) ! local variables integer i real(8) t1,t2 complex(8) z1,z2 do i=1,n z1=wf1(i) z2=wf2(i) t1=dble(z1)**2+aimag(z1)**2 t2=dble(z2)**2+aimag(z2)**2 z1=conjg(z1)*z2 drho(i)=drho(i)+dwo*(t1+t2) dmag1(i)=dmag1(i)+dwo*2.d0*dble(z1) dmag2(i)=dmag2(i)+dwo*2.d0*aimag(z1) dmag3(i)=dmag3(i)+dwo*(t1-t2) end do end subroutine pure subroutine drmk2(n,wo,wf1,wf2,dwf1,dwf2,drho,dmag) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wo complex(8), intent(in) :: wf1(n),wf2(n) complex(8), intent(in) :: dwf1(n),dwf2(n) complex(8), intent(inout) :: drho(n),dmag(n) ! local variables integer i complex(8) z1,z2 do i=1,n z1=conjg(wf1(i))*dwf1(i) z2=conjg(wf2(i))*dwf2(i) drho(i)=drho(i)+wo*(z1+z2) dmag(i)=dmag(i)+wo*(z1-z2) end do end subroutine pure subroutine drmk02(n,dwo,wf1,wf2,drho,dmag) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: dwo complex(8), intent(in) :: wf1(n),wf2(n) complex(8), intent(inout) :: drho(n),dmag(n) ! local variables integer i real(8) t1,t2 do i=1,n t1=dble(wf1(i))**2+aimag(wf1(i))**2 t2=dble(wf2(i))**2+aimag(wf2(i))**2 drho(i)=drho(i)+dwo*(t1+t2) dmag(i)=dmag(i)+dwo*(t1-t2) end do end subroutine pure subroutine drmk3(n,wo,wf,dwf,drho) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: wo complex(8), intent(in) :: wf(n),dwf(n) complex(8), intent(inout) :: drho(n) drho(1:n)=drho(1:n)+wo*conjg(wf(1:n))*dwf(1:n) end subroutine pure subroutine drmk03(n,dwo,wf,drho) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: dwo complex(8), intent(in) :: wf(n) complex(8), intent(inout) :: drho(n) drho(1:n)=drho(1:n)+dwo*(dble(wf(1:n))**2+aimag(wf(1:n))**2) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/gengvsmt.f900000644000000000000000000000013214760372377014413 xustar0030 mtime=1740764415.093363178 30 atime=1740764413.958357286 30 ctime=1740764415.093363178 elk-10.4.5/src/gengvsmt.f900000644002504400250440000000135614760372377017142 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengvsmt use modmain use modphonon implicit none ! local variables integer nr,nri,np ! allocatable arrays complex(8), allocatable :: zfmt(:),gzfmt(:,:) allocate(zfmt(npmtmax),gzfmt(npmtmax,3)) nr=nrmt(isph) nri=nrmti(isph) np=npmt(isph) ! convert potential to complex spherical harmonics call rtozfmt(nr,nri,vsmt(:,iasph),zfmt) ! calculate the gradient call gradzfmt(nr,nri,rlmt(:,-1,isph),wcrmt(:,:,isph),zfmt,npmtmax,gzfmt) ! copy current polarisation component to global array gvsmt(1:np)=gzfmt(1:np,ipph) deallocate(zfmt,gzfmt) end subroutine elk-10.4.5/src/PaxHeaders/dforce.f900000644000000000000000000000013214760372377014023 xustar0030 mtime=1740764415.095363188 30 atime=1740764413.960357296 30 ctime=1740764415.095363188 elk-10.4.5/src/dforce.f900000644002504400250440000001251714760372377016553 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dforce(dyn) use modmain use modphonon use modmpi use modomp implicit none ! arguments complex(8), intent(out) :: dyn(3,natmtot) ! local variables integer ik,is,ias,jas,ip integer nr,nri,nthd complex(8) z1 ! automatic arrays complex(8) dynibs(3,natmtot) ! allocatable arrays complex(8), allocatable :: zrhomt(:,:),zrhoir(:) complex(8), allocatable :: grhomt(:,:,:),grhoir(:,:) complex(8), allocatable :: zvclmt(:,:),zvclir(:) complex(8), allocatable :: gvclmt(:,:,:),gvclir(:,:) complex(8), allocatable :: zfmt(:),gvcln(:,:),gzfmt(:,:) ! external functions complex(8), external :: zfmtinp allocate(zrhomt(npmtmax,natmtot),zrhoir(ngtot)) allocate(grhomt(npmtmax,natmtot,3),grhoir(ngtot,3)) allocate(zvclmt(npmtmax,natmtot+1),zvclir(ngtot)) allocate(gvclmt(npmtmax,natmtot,3),gvclir(ngtot,3)) allocate(zfmt(npmtmax),gvcln(npmtmax,3),gzfmt(npmtmax,3)) ! make complex copy of the density do ias=1,natmtot is=idxis(ias) call rtozfmt(nrmt(is),nrmti(is),rhomt(:,ias),zrhomt(:,ias)) end do zrhoir(1:ngtot)=rhoir(1:ngtot) ! compute the gradient of the density call gradzf(zrhomt,zrhoir,grhomt,grhoir) !--------------------------------------------------------------! ! Hellmann-Feynman force derivative for displaced atom ! !--------------------------------------------------------------! ! calculate the gradient of the nuclear potential call gradzvcln(isph,gvcln) do ip=1,3 ! compute the q-dependent nuclear Coulomb potential derivative zvclmt(1:npmtmax,1:natmtot)=0.d0 zvclmt(1:npmt(isph),iasph)=gvcln(1:npmt(isph),ip) ! zero the interstitial density zrhoir(1:ngtot)=0.d0 if (ip == ipph) then; jas=iasph; else; jas=0; endif call zpotcoul(jas,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gqc,gclgq, & ngvec,jlgqrmt,ylmgq,sfacgq,zrhoir,npmtmax,zvclmt,zvclir) ! multiply with density derivative and integrate z1=sum(cfunir(1:ngtot)*conjg(zvclir(1:ngtot))*drhoir(1:ngtot)) z1=z1*omega/dble(ngtot) do ias=1,natmtot is=idxis(ias) z1=z1+zfmtinp(nrmt(is),nrmti(is),wr2mt(:,is),zvclmt(:,ias),drhomt(:,ias)) end do dyn(ip,iasph)=-z1 ! nuclear-nuclear term if (ip == ipph) then; jas=natmtot+1; else; jas=iasph; end if call gradzfmt(nrmt(isph),nrmti(isph),rlmt(:,-1,isph),wcrmt(:,:,isph), & zvclmt(:,jas),npmtmax,gzfmt) z1=spzn(isph)*gzfmt(1,ipph)*y00 dyn(ip,iasph)=dyn(ip,iasph)-z1 end do ! compute the lattice-periodic nuclear Coulomb potential derivative zvclmt(1:npmtmax,1:natmtot)=0.d0 zvclmt(1:npmt(isph),iasph)=gvcln(1:npmt(isph),ipph) call zpotcoul(iasph,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gc,gclg, & ngvec,jlgrmt,ylmg,sfacg,zrhoir,npmtmax,zvclmt,zvclir) do ip=1,3 ! multiply with density gradient and integrate z1=sum(cfunir(1:ngtot)*zvclir(1:ngtot)*grhoir(1:ngtot,ip)) z1=z1*omega/dble(ngtot) do ias=1,natmtot is=idxis(ias) z1=z1+zfmtinp(nrmt(is),nrmti(is),wr2mt(:,is),grhomt(:,ias,ip),zvclmt(:,ias)) end do dyn(ip,iasph)=dyn(ip,iasph)-z1 end do ! nuclear-nuclear term do ip=1,3 do ias=1,natmtot is=idxis(ias) if (ias == iasph) then; jas=natmtot+1; else; jas=ias; end if call gradzfmt(nrmt(is),nrmti(is),rlmt(:,-1,is),wcrmt(:,:,is),zvclmt(:,jas),& npmtmax,gzfmt) z1=spzn(is)*gzfmt(1,ip)*y00 dyn(ip,iasph)=dyn(ip,iasph)+z1 end do end do !-------------------------------------------------------------------! ! Hellmann-Feynman force derivative for non-displaced atoms ! !-------------------------------------------------------------------! do ias=1,natmtot if (ias == iasph) cycle is=idxis(ias) nr=nrmt(is) nri=nrmti(is) ! compute the gradient of the Coulomb potential derivative at the nucleus call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),dvclmt(:,ias),npmtmax,gzfmt) do ip=1,3 dyn(ip,ias)=spzn(is)*gzfmt(1,ip)*y00 end do end do !--------------------------------------------! ! IBS correction to force derivative ! !--------------------------------------------! dynibs(:,:)=0.d0 ! k-point dependent part call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP REDUCTION(+:dynibs) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call dforcek(ik,dynibs) end do !$OMP END PARALLEL DO call freethd(nthd) ! add IBS force derivatives from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,dynibs,3*natmtot,mpi_double_complex,mpi_sum, & mpicom,ierror) end if ! k-point independent part do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) do ip=1,3 z1=zfmtinp(nr,nri,wr2mt(:,is),grhomt(:,ias,ip),dvsmt(:,ias)) dynibs(ip,ias)=dynibs(ip,ias)-z1 end do ! compute the gradient of the density derivative if (ias == iasph) then; jas=natmtot+1; else; jas=ias; end if call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),drhomt(:,jas),npmtmax,gzfmt) ! convert Kohn-Sham potential to complex spherical harmonics call rtozfmt(nr,nri,vsmt(:,ias),zfmt) do ip=1,3 z1=zfmtinp(nr,nri,wr2mt(:,is),zfmt,gzfmt(:,ip)) dynibs(ip,ias)=dynibs(ip,ias)-z1 end do end do ! add the IBS force derivatives to the total dyn(:,:)=dyn(:,:)+dynibs(:,:) deallocate(zrhomt,zrhoir,grhomt,grhoir) deallocate(zvclmt,zvclir,gvclmt,gvclir,zfmt,gzfmt) end subroutine elk-10.4.5/src/PaxHeaders/dforcek.f900000644000000000000000000000013214760372377014176 xustar0030 mtime=1740764415.096363194 30 atime=1740764413.962357306 30 ctime=1740764415.096363194 elk-10.4.5/src/dforcek.f900000644002504400250440000002330514760372377016723 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dforcek(ik,dynibs) use modmain use modphonon use modpw implicit none ! arguments integer, intent(in) :: ik complex(8), intent(inout) :: dynibs(3,natmtot) ! local variables integer ispn0,ispn1,ispn,jspn integer n,nq,nm,nmq integer is,ias,ist,jst,jk integer iv(3),ig,i,j,l real(8) t1 complex(8) z1,z2,dt1,dz1,dz2 ! automatic arrays real(8) evalfv(nstfv,nspnfv) complex(8) vh(nmatmax),vo(nmatmax),dvh(nmatmax),dvo(nmatmax) complex(8) ffv(nstfv,nstfv),dffv(nstfv,nstfv),y(nstfv),dy(nstfv) ! allocatable arrays integer, allocatable :: ijg(:,:),ijgq(:,:) real(8), allocatable :: dp(:,:),dpq(:,:) complex(8), allocatable :: apwalm(:,:,:,:),apwalmq(:,:,:,:),dapwalm(:,:,:) complex(8), allocatable :: evecfv(:,:,:),devecfv(:,:,:) complex(8), allocatable :: evecsv(:,:),devecsv(:,:) complex(8), allocatable :: h(:,:),o(:,:),dlh(:,:),dlo(:,:) complex(8), allocatable :: hq(:,:),oq(:,:),dh(:,:),od(:,:) complex(8), allocatable :: dlhq(:,:),dloq(:,:),ddlh(:,:),ddlo(:,:) ! external functions complex(8), external :: zdotc ! allocate local arrays allocate(ijg(nmatmax,nmatmax),ijgq(nmatmax,nmatmax)) allocate(dp(nmatmax,nmatmax),dpq(nmatmax,nmatmax)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(apwalmq(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(dapwalm(ngkmax,apwordmax,lmmaxapw)) allocate(evecfv(nmatmax,nstfv,nspnfv)) allocate(devecfv(nmatmax,nstfv,nspnfv)) allocate(h(nmatmax,nmatmax),o(nmatmax,nmatmax)) allocate(dlh(nmatmax,nmatmax),dlo(nmatmax,nmatmax)) allocate(hq(nmatmax,nmatmax),oq(nmatmax,nmatmax)) allocate(dh(nmatmax,nmatmax),od(nmatmax,nmatmax)) allocate(dlhq(nmatmax,nmatmax),dloq(nmatmax,nmatmax)) allocate(ddlh(nmatmax,nmatmax),ddlo(nmatmax,nmatmax)) ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! get the eigenvalues/vectors from file call getevalfv(filext,0,vkl(:,ik),evalfv) call getevecfv(filext,0,vkl(:,ik),vgkl(:,:,:,ik),evecfv) ! get the eigenvalue/vector derivatives from file call getdevecfv(ik,iqph,isph,iaph,ipph,devecfv) if (tevecsv) then allocate(evecsv(nstsv,nstsv),devecsv(nstsv,nstsv)) call getevecsv(filext,0,vkl(:,ik),evecsv) call getdevecsv(ik,iqph,isph,iaph,ipph,devecsv) end if ! loop over first-variational spin components do jspn=1,nspnfv if (spinsprl) then ispn0=jspn; ispn1=jspn else ispn0=1; ispn1=nspinor end if n=ngk(jspn,ik) nq=ngkq(jspn,ik) nm=n+nlotot nmq=nq+nlotot do j=1,n do i=1,n iv(:)=ivg(:,igkig(i,jspn,ik))-ivg(:,igkig(j,jspn,ik)) iv(:)=modulo(iv(:)-intgv(1,:),ngridg(:))+intgv(1,:) ijg(i,j)=ivgig(iv(1),iv(2),iv(3)) dp(i,j)=0.5d0*dot_product(vgkc(1:3,i,jspn,ik),vgkc(1:3,j,jspn,ik)) end do end do do j=1,n do i=1,nq iv(:)=ivg(:,igkqig(i,jspn,ik))-ivg(:,igkig(j,jspn,ik)) iv(:)=modulo(iv(:)-intgv(1,:),ngridg(:))+intgv(1,:) ijgq(i,j)=ivgig(iv(1),iv(2),iv(3)) dpq(i,j)=0.5d0*dot_product(vgkqc(1:3,i,jspn,ik),vgkc(1:3,j,jspn,ik)) end do end do ! find the matching coefficients call match(n,vgkc(:,:,jspn,ik),gkc(:,jspn,ik),sfacgk(:,:,jspn,ik),apwalm) call match(nq,vgkqc(:,:,jspn,ik),gkqc(:,jspn,ik),sfacgkq(:,:,jspn,ik), & apwalmq) ! find the matching coefficient derivatives call dmatch(iasph,ipph,n,vgkc(:,:,jspn,ik),apwalm,dapwalm) ! loop over species and atoms do ias=1,natmtot is=idxis(ias) ! Hamiltonian and overlap matrices do j=1,nm h(1:j,j)=0.d0 end do call hmlaa(.false.,is,ias,n,apwalm(:,:,:,ias),nmatmax,h) call hmlalo(is,ias,n,apwalm(:,:,:,ias),nmatmax,h) do j=1,nm o(1:j,j)=0.d0 end do call olpaa(.false.,is,n,apwalm(:,:,:,ias),nmatmax,o) call olpalo(is,ias,n,apwalm(:,:,:,ias),nmatmax,o) hq(:,:)=0.d0 call hmlaaq(is,ias,n,nq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),nmatmax,hq) call hmlaloq(is,ias,n,nq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),nmatmax,hq) oq(:,:)=0.d0 call olpaaq(is,n,nq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),nmatmax,oq) call olpaloq(is,ias,n,nq,apwalm(:,:,:,ias),apwalmq(:,:,:,ias),nmatmax,oq) ! Hamiltonian and overlap derivatives dh(:,:)=0.d0 call dhmlaa(is,ias,n,n,apwalm(:,:,:,ias),apwalm(:,:,:,ias),dapwalm,dapwalm,& nmatmax,dh) call dhmlalo(is,ias,n,n,apwalm(:,:,:,ias),apwalm(:,:,:,ias),dapwalm, & dapwalm,nmatmax,dh) od(:,:)=0.d0 call dolpaa(is,ias,n,n,apwalm(:,:,:,ias),apwalm(:,:,:,ias),dapwalm,dapwalm,& nmatmax,od) call dolpalo(is,ias,n,n,dapwalm,dapwalm,nmatmax,od) ! loop over Cartesian directions do l=1,3 ! APW-APW contribution do j=1,n do i=1,j ig=ijg(i,j) t1=vgc(l,ig) z1=-ffacg(ig,is)*conjg(sfacg(ig,ias)) z2=t1*(dp(i,j)*z1+h(i,j)) dlh(i,j)=zi*z2 z2=t1*(z1+o(i,j)) dlo(i,j)=zi*z2 end do end do do j=n+1,nm ! APW-local-orbital contribution do i=1,n t1=vgkc(l,i,jspn,ik) z1=t1*h(i,j) dlh(i,j)=zi*z1 z1=t1*o(i,j) dlo(i,j)=zi*z1 end do ! zero the local-orbital-local-orbital contribution do i=n+1,j dlh(i,j)=0.d0 dlo(i,j)=0.d0 end do end do ! non-square H/O(G+k+q,G'+k) matrices ! APW-APW contribution do j=1,n do i=1,nq ig=ijgq(i,j) t1=vgqc(l,ig) z1=-ffacgq(ig,is)*conjg(sfacgq(ig,ias)) z2=t1*(dpq(i,j)*z1+hq(i,j)) dlhq(i,j)=zi*z2 z2=t1*(z1+oq(i,j)) dloq(i,j)=zi*z2 end do ! local-orbital-APW derivative t1=-vgkc(l,j,jspn,ik) do i=nq+1,nmq z1=t1*hq(i,j) dlhq(i,j)=zi*z1 z1=t1*oq(i,j) dloq(i,j)=zi*z1 end do end do do j=n+1,nm ! APW-local-orbital contribution do i=1,nq t1=vgkqc(l,i,jspn,ik) z1=t1*hq(i,j) dlhq(i,j)=zi*z1 z1=t1*oq(i,j) dloq(i,j)=zi*z1 end do ! zero the local-orbital-local-orbital contribution do i=nq+1,nmq dlhq(i,j)=0.d0 dloq(i,j)=0.d0 end do end do ! APW-APW derivative do j=1,n do i=1,n ig=ijg(i,j) t1=vgc(l,ig) if (ias == iasph) then z1=-ffacg(ig,is)*conjg(sfacg(ig,ias)) dz1=vgc(ipph,ig)*zmi*z1 else dz1=0.d0 end if z2=t1*(dp(i,j)*dz1+dh(i,j)) ddlh(i,j)=zi*z2 z2=t1*(dz1+od(i,j)) ddlo(i,j)=zi*z2 end do ! local-orbital-APW derivative t1=-vgkc(l,j,jspn,ik) do i=n+1,nm z1=t1*dh(i,j) ddlh(i,j)=zi*z1 z1=t1*od(i,j) ddlo(i,j)=zi*z1 end do end do ! APW-local-orbital derivative do j=n+1,nm do i=1,n t1=vgkc(l,i,jspn,ik) z1=t1*dh(i,j) ddlh(i,j)=zi*z1 z1=t1*od(i,j) ddlo(i,j)=zi*z1 end do ! zero the local-orbital-local-orbital derivative do i=n+1,nm ddlh(i,j)=0.d0 ddlo(i,j)=0.d0 end do end do if (tphq0) then ! compute the force matrix elements in the first-variational basis do jst=1,nstfv call zhemv('U',nm,zone,dlh,nmatmax,evecfv(:,jst,jspn),1,zzero,vh,1) call zhemv('U',nm,zone,dlo,nmatmax,evecfv(:,jst,jspn),1,zzero,vo,1) t1=evalfv(jst,jspn) do ist=1,nstfv z1=zdotc(nm,evecfv(:,ist,jspn),1,vh,1) z2=zdotc(nm,evecfv(:,ist,jspn),1,vo,1) ffv(ist,jst)=z1-t1*z2 end do end do end if ! compute the force derivative matrix elements in the first-variational basis dffv(:,:)=0.d0 do jst=1,nstfv call zhemv('U',nm,zone,dlo,nmatmax,evecfv(:,jst,jspn),1,zzero,vo,1) call zgemv('N',nm,nm,zone,ddlh,nmatmax,evecfv(:,jst,jspn),1,zzero,dvh,1) call zgemv('N',nm,nm,zone,ddlo,nmatmax,evecfv(:,jst,jspn),1,zzero,dvo,1) t1=evalfv(jst,jspn) dt1=devalfv(jst,jspn,ik) do ist=1,nstfv z2=zdotc(nm,evecfv(:,ist,jspn),1,vo,1) dz1=zdotc(nm,evecfv(:,ist,jspn),1,dvh,1) dz2=zdotc(nm,evecfv(:,ist,jspn),1,dvo,1) dffv(ist,jst)=dffv(ist,jst)+dz1-dt1*z2-t1*dz2 end do call zgemv('C',nmq,nm,zone,dlhq,nmatmax,devecfv(:,jst,jspn),1,zzero, & dvh,1) call zgemv('C',nmq,nm,zone,dloq,nmatmax,devecfv(:,jst,jspn),1,zzero, & dvo,1) do ist=1,nstfv dz1=2.d0*zdotc(nm,evecfv(:,ist,jspn),1,dvh,1) dz2=2.d0*zdotc(nm,evecfv(:,ist,jspn),1,dvo,1) dffv(ist,jst)=dffv(ist,jst)+dz1-t1*dz2 end do end do z1=0.d0 if (tevecsv) then ! spin-polarised case do j=1,nstsv do ispn=ispn0,ispn1 i=(ispn-1)*nstfv+1 call zgemv('N',nstfv,nstfv,zone,ffv,nstfv,evecsv(i,j),1,zzero,y,1) call zgemv('N',nstfv,nstfv,zone,dffv,nstfv,evecsv(i,j),1,zzero,dy,1) call zgemv('N',nstfv,nstfv,zone,ffv,nstfv,devecsv(i,j),1,zone,dy,1) dz1=zdotc(nstfv,evecsv(i,j),1,dy,1) dz1=dz1+zdotc(nstfv,devecsv(i,j),1,y,1) z1=z1+occsv(j,jk)*dz1 !******** doccsv end do end do else ! spin-unpolarised case do j=1,nstsv z1=z1+occsv(j,jk)*dffv(j,j) if (tphq0) then z1=z1+doccsv(j,ik)*dble(ffv(j,j)) end if end do end if dynibs(l,ias)=dynibs(l,ias)-wkptnr*z1 ! end loop over Cartesian components end do ! end loop over atoms and species end do ! end loop over first-variational spins end do deallocate(ijg,ijgq,dp,dpq) deallocate(apwalm,apwalmq,dapwalm) deallocate(evecfv,devecfv) deallocate(h,o,dlh,dlo,hq,oq,dh,od) deallocate(dlhq,dloq,ddlh,ddlo) if (tevecsv) deallocate(evecsv,devecsv) end subroutine elk-10.4.5/src/PaxHeaders/phonon.f900000644000000000000000000000013214760372377014062 xustar0030 mtime=1740764415.098363204 30 atime=1740764413.964357317 30 ctime=1740764415.098363204 elk-10.4.5/src/phonon.f900000644002504400250440000002351414760372377016611 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine phonon use modmain use modphonon use modpw use modmpi use modomp use moddelf implicit none ! local variables integer ik,jk,iv(3),jspn,idm integer is,ia,ias,ip,nthd integer nmix,nwork,n,lp ! use Broyden mixing only integer, parameter :: mtype=3 real(8) ddv,a,b character(256) fext ! allocatable arrays real(8), allocatable :: evalfv(:,:),work(:) complex(8), allocatable :: dyn(:,:) complex(8), allocatable :: apwalm(:,:,:,:,:),apwalmq(:,:,:,:,:) complex(8), allocatable :: dapwalm(:,:,:,:),dapwalmq(:,:,:,:) complex(8), allocatable :: evecfv(:,:,:),devecfv(:,:,:) complex(8), allocatable :: evecsv(:,:),devecsv(:,:) ! initialise universal variables call init0 call init1 call init2 call init4 ! check k-point grid is commensurate with q-point grid iv(:)=mod(ngridk(:),ngridq(:)) if ((iv(1) /= 0).or.(iv(2) /= 0).or.(iv(3) /= 0)) then write(*,*) write(*,'("Error(phonon): k-point grid incommensurate with q-point grid")') write(*,'(" ngridk : ",3I6)') ngridk write(*,'(" ngridq : ",3I6)') ngridq write(*,*) stop end if if (lmaxi < 2) then write(*,*) write(*,'("Error(phonon): lmaxi too small for calculating DFPT phonons : ",& &I4)') lmaxi write(*,'(" Run the ground-state calculation again with lmaxi >= 2")') write(*,*) stop end if if (spinpol) then write(*,*) write(*,'("Error(phonon): spin-polarised phonons not yet available")') write(*,*) stop end if ! check spin-spiral de-phasing is not used if (ssdph) then write(*,*) write(*,'("Error(phonon): ssdph should be .false. for DFPT phonons")') write(*,*) stop end if ! check for zero atoms if (natmtot == 0) return ! read in the density and potentials call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! get the eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! size of mixing vector (complex array) nmix=2*size(dvsbs) ! determine the size of the mixer work array nwork=-1 call mixerifc(mtype,nmix,dvsbs,ddv,nwork,work) allocate(work(nwork)) ! allocate dynamical matrix column allocate(dyn(3,natmtot)) ! begin new dynamical matrix task 10 continue call dyntask(80,fext) ! if nothing more to do then return if (iqph == 0) return if (mp_mpi) then write(*,'("Info(phonon): working on ",A)') 'DYN'//trim(fext) ! open RMSDDVS.OUT open(65,file='RMSDDVS'//trim(fext),form='FORMATTED') end if ! zero the dynamical matrix row dyn(:,:)=0.d0 ! check to see if mass is considered infinite if (spmass(isph) <= 0.d0) goto 20 ! generate the G+k+q-vectors and related quantities call gengkqvec(iqph) ! generate the G+q-vectors and related quantities call gengqvec(iqph) ! generate the Coulomb Green's function in G+q-space call gengclgq(.false.,iqph,ngvec,gqc,gclgq) ! generate the characteristic function derivative call gendcfun ! generate the gradient of the Kohn-Sham potential call gengvsmt ! initialise the potential derivative drhomt(:,:)=0.d0 drhoir(:)=0.d0 if (spinpol) then dmagmt(:,:,:)=0.d0 dmagir(:,:)=0.d0 end if call dpotks call gendvsig ! initialise the mixer iscl=0 call mixerifc(mtype,nmix,dvsbs,ddv,nwork,work) ! initialise the Fermi energy and occupancy derivatives defermi=0.d0 doccsv(:,:)=0.d0 ! set last self-consistent loop flag tlast=.false. ! begin the self-consistent loop do iscl=1,maxscl ! compute the Hamiltonian radial integral derivatives call dhmlrad ! zero the density and magnetisation derivatives drhomt(:,:)=0.d0 drhoir(:)=0.d0 if (spinpol) then dmagmt(:,:,:)=0.d0 dmagir(:,:)=0.d0 end if ! parallel loop over k-points call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evalfv,apwalm,apwalmq,dapwalm,dapwalmq) & !$OMP PRIVATE(evecfv,devecfv,evecsv,devecsv,jk,jspn) & !$OMP NUM_THREADS(nthd) allocate(evalfv(nstfv,nspnfv)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(apwalmq(ngkmax,apwordmax,lmmaxapw,natmtot,nspnfv)) allocate(dapwalm(ngkmax,apwordmax,lmmaxapw,nspnfv)) allocate(dapwalmq(ngkmax,apwordmax,lmmaxapw,nspnfv)) allocate(evecfv(nmatmax,nstfv,nspnfv),devecfv(nmatmax,nstfv,nspnfv)) allocate(evecsv(nstsv,nstsv),devecsv(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! compute the matching coefficients and derivatives do jspn=1,nspnfv call match(ngk(jspn,ik),vgkc(:,:,jspn,ik),gkc(:,jspn,ik), & sfacgk(:,:,jspn,ik),apwalm(:,:,:,:,jspn)) call dmatch(iasph,ipph,ngk(jspn,ik),vgkc(:,:,jspn,ik), & apwalm(:,:,:,:,jspn),dapwalm(:,:,:,jspn)) call match(ngkq(jspn,ik),vgkqc(:,:,jspn,ik),gkqc(:,jspn,ik), & sfacgkq(:,:,jspn,ik),apwalmq(:,:,:,:,jspn)) call dmatch(iasph,ipph,ngkq(jspn,ik),vgkqc(:,:,jspn,ik), & apwalmq(:,:,:,:,jspn),dapwalmq(:,:,:,jspn)) end do ! get the first- and second-variational eigenvalues and eigenvectors from file call getevalfv(filext,jk,vkl(:,ik),evalfv) call getevecfv(filext,0,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,0,vkl(:,ik),evecsv) ! solve the first-variational eigenvalue equation derivative do jspn=1,nspnfv call deveqnfv(ngk(jspn,ik),ngkq(jspn,ik),igkig(:,jspn,ik), & igkqig(:,jspn,ik),vgkc(:,:,jspn,ik),vgkqc(:,:,jspn,ik),evalfv(:,jspn), & apwalm(:,:,:,:,jspn),apwalmq(:,:,:,:,jspn),dapwalm(:,:,:,jspn), & dapwalmq(:,:,:,jspn),evecfv(:,:,jspn),devalfv(:,jspn,ik), & devecfv(:,:,jspn)) end do if (spinsprl) then ! solve the spin-spiral second-variational eigenvalue equation derivative ! call deveqnss(ngk(:,ik),ngkq(:,ik),igkig(:,:,ik),igkqig(:,:,ik),apwalm, & ! dapwalm,devalfv,evecfv,evecfvq,devecfv,evalsv(:,jk),evecsv,devecsv) else ! solve the second-variational eigenvalue equation derivative ! call deveqnsv(ngk(1,ik),ngkq(1,ik),igkig(:,1,ik),igkqig(:,1,ik), & ! vgkqc(:,:,1,ik),apwalm,dapwalm,devalfv,evecfv,evecfvq,devecfv, & ! evalsv(:,jk),evecsv,devecsv) end if !******* devalsv(:,ik)=devalfv(:,1,ik) !******* ! write the eigenvalue/vector derivatives to file call putdevecfv(ik,devecfv) if (tevecsv) call putdevecsv(ik,devecsv) ! add to the density and magnetisation derivatives call drhomagk(ngk(:,ik),ngkq(:,ik),igkig(:,:,ik),igkqig(:,:,ik), & occsv(:,jk),doccsv(:,ik),apwalm,apwalmq,dapwalm,evecfv,devecfv,evecsv, & devecsv) end do !$OMP END DO deallocate(evalfv,apwalm,apwalmq,dapwalm,dapwalmq) deallocate(evecfv,devecfv,evecsv,devecsv) !$OMP END PARALLEL call freethd(nthd) ! broadcast eigenvalue derivative arrays to every process n=nstfv*nspnfv do ik=1,nkptnr lp=mod(ik-1,np_mpi) call mpi_bcast(devalfv(:,:,ik),n,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(devalsv(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) end do ! convert muffin-tin density/magnetisation derivatives to spherical harmonics call drhomagsh ! convert from a coarse to a fine radial mesh call zfmtctof(drhomt) do idm=1,ndmag call zfmtctof(dmagmt(:,:,idm)) end do ! convert interstitial density/magnetisation derivatives to fine grid call zfirctof(drhoir,drhoir) do idm=1,ndmag call zfirctof(dmagir(:,idm),dmagir(:,idm)) end do ! add densities from each process and redistribute if (np_mpi > 1) then n=npmtmax*natmtot call mpi_allreduce(mpi_in_place,drhomt,n,mpi_double_complex,mpi_sum, & mpicom,ierror) call mpi_allreduce(mpi_in_place,drhoir,ngtot,mpi_double_complex,mpi_sum, & mpicom,ierror) if (spinpol) then n=npmtmax*natmtot*ndmag call mpi_allreduce(mpi_in_place,dmagmt,n,mpi_double_complex,mpi_sum, & mpicom,ierror) n=ngtot*ndmag call mpi_allreduce(mpi_in_place,dmagir,n,mpi_double_complex,mpi_sum, & mpicom,ierror) end if end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! add gradient contribution to density derivative call gradrhomt ! compute the Kohn-Sham potential derivative call dpotks ! Fourier transform Kohn-Sham potential derivative to G+q-space call gendvsig ! mix the old potential and field with the new call mixerifc(mtype,nmix,dvsbs,ddv,nwork,work) if (mp_mpi) then write(65,'(G18.10)') ddv flush(65) end if ! exit self-consistent loop if required if (tlast) goto 20 ! check for convergence if (iscl >= 2) then if (ddv < epspot) tlast=.true. end if ! broadcast tlast from master process to all other processes call mpi_bcast(tlast,1,mpi_logical,0,mpicom,ierror) ! compute the occupation number derivatives call doccupy ! end the self-consistent loop end do write(*,*) write(*,'("Warning(phonon): failed to reach self-consistency after ",I4,& &" loops")') maxscl 20 continue ! close the RMSDDVS.OUT file if (mp_mpi) close(65) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! generate the dynamical matrix row from force derivatives call dforce(dyn) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! write dynamical matrix row to file if (mp_mpi) then do ias=1,natmtot is=idxis(ias) ia=idxia(ias) do ip=1,3 a=dble(dyn(ip,ias)) b=aimag(dyn(ip,ias)) if (abs(a) < 1.d-12) a=0.d0 if (abs(b) < 1.d-12) b=0.d0 write(80,'(2G18.10," : is = ",I4,", ia = ",I4,", ip = ",I4)') a,b,is,ia,ip end do end do close(80) ! write the complex Kohn-Sham potential derivative to file call writedvs(fext) end if ! delete the non-essential files call delfiles(devec=.true.) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) goto 10 end subroutine elk-10.4.5/src/PaxHeaders/mcmillan.f900000644000000000000000000000013214760372377014355 xustar0030 mtime=1740764415.100363215 30 atime=1740764413.966357327 30 ctime=1740764415.100363215 elk-10.4.5/src/mcmillan.f900000644002504400250440000000275114760372377017104 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, A. Sanna, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine mcmillan(w,a2f,lambda,wlog,wrms,tc) use modmain use modphonon implicit none ! arguments real(8), intent(in) :: w(nwplot),a2f(nwplot) real(8), intent(out) :: lambda,wlog,wrms,tc ! local variables integer iw real(8) l1,l2,f1,f2,t1 ! allocatable arrays real(8), allocatable :: f(:) ! external functions real(8), external :: splint allocate(f(nwplot)) ! compute the total lambda do iw=1,nwplot if (w(iw) > 1.d-8) then f(iw)=a2f(iw)/w(iw) else f(iw)=0.d0 end if end do t1=splint(nwplot,w,f) lambda=2.d0*t1 ! compute the logarithmic average frequency do iw=1,nwplot if (w(iw) > 1.d-8) then f(iw)=a2f(iw)*log(w(iw))/w(iw) else f(iw)=0.d0 end if end do t1=splint(nwplot,w,f) t1=(2.d0/lambda)*t1 wlog=exp(t1) ! compute ⟨w²⟩¹⸍² do iw=1,nwplot if (w(iw) > 1.d-8) then f(iw)=a2f(iw)*w(iw) else f(iw)=0.d0 end if end do t1=splint(nwplot,w,f) t1=(2.d0/lambda)*t1 wrms=sqrt(abs(t1)) ! compute McMillan-Allen-Dynes superconducting critical temperature t1=(-1.04d0*(1.d0+lambda))/(lambda-mustar-0.62d0*lambda*mustar) tc=(wlog/(1.2d0*kboltz))*exp(t1) l1=2.46d0*(1.d0+3.8d0*mustar) l2=1.82d0*(1.d0+6.3d0*mustar)*(wrms/wlog) f1=(1.d0+(lambda/l1)**(3.d0/2.d0))**(1.d0/3.d0) f2=1.d0+(wrms/wlog-1.d0)*(lambda**2)/(lambda**2+l2**2) tc=tc*f1*f2 deallocate(f) end subroutine elk-10.4.5/src/PaxHeaders/genephmat.f900000644000000000000000000000013014760372377014527 xustar0029 mtime=1740764415.10136322 30 atime=1740764413.968357338 29 ctime=1740764415.10136322 elk-10.4.5/src/genephmat.f900000644002504400250440000000747614760372377017271 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genephmat(iq,ik,de,a,dvmt,dvir,ephmat) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq,ik real(8), intent(in) :: de complex(8), intent(in) :: a(nbph,nbph) complex(8), intent(in) :: dvmt(npcmtmax,natmtot,nbph),dvir(ngtc,nbph) complex(8), intent(out) :: ephmat(nstsv,nstsv,nbph) ! local variables integer jk,jkq,isym,ld integer nst,nstq,ist,jst integer ispn,jspn,is,ias integer npc,nq,igp,i,j,l real(8) vpql(3) ! automatic arrays integer idx(nstsv),idxq(nstsv) integer ngp(nspnfv),ngpq(nspnfv) complex(4) cfmt1(npcmtmax),cfmt2(npcmtmax),c(ngkmax) complex(8) x(nbph) ! allocatable arrays integer, allocatable :: igpig(:,:),igpqig(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfgp(:,:,:) complex(4), allocatable :: wfmtq(:,:,:,:),wfgpq(:,:,:) complex(4), allocatable :: wfir1(:),wfir2(:) ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! k+q-vector in lattice coordinates vpql(1:3)=vkl(1:3,ik)+vql(1:3,iq) ! find reduced k-point index corresponding to k+q call findkpt(vpql,isym,jkq) ! index to states in energy window around Fermi energy nst=0 do ist=1,nstsv if (abs(evalsv(ist,jk)-efermi) > de) cycle nst=nst+1 idx(nst)=ist end do nstq=0 do ist=1,nstsv if (abs(evalsv(ist,jkq)-efermi) > de) cycle nstq=nstq+1 idxq(nstq)=ist end do ! generate the second-variational wavefunctions for all states at k and k+q allocate(igpig(ngkmax,nspnfv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nst),wfgp(ngkmax,nspinor,nst)) call genwfsvp_sp(.false.,.true.,nst,idx,ngridg,igfft,vkl(:,ik),ngp,igpig,wfmt, & ngkmax,wfgp) allocate(igpqig(ngkmax,nspnfv)) allocate(wfmtq(npcmtmax,natmtot,nspinor,nstq),wfgpq(ngkmax,nspinor,nstq)) call genwfsvp_sp(.false.,.true.,nstq,idxq,ngridg,igfft,vpql,ngpq,igpqig,wfmtq, & ngkmax,wfgpq) ! zero the electron-phonon coupling matrix elements ephmat(1:nstsv,1:nstsv,1:nbph)=0.d0 !-------------------------! ! muffin-tin part ! !-------------------------! do j=1,nst jst=idx(j) do i=1,nstq ist=idxq(i) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) if (spinpol) then cfmt1(1:npc)=wfmtq(1:npc,ias,1,i)*conjg(wfmt(1:npc,ias,1,j)) & +wfmtq(1:npc,ias,2,i)*conjg(wfmt(1:npc,ias,2,j)) else cfmt1(1:npc)=wfmtq(1:npc,ias,1,i)*conjg(wfmt(1:npc,ias,1,j)) end if call cfsht(nrcmt(is),nrcmti(is),cfmt1,cfmt2) do l=1,nbph ephmat(ist,jst,l)=ephmat(ist,jst,l) & +dot_product(cfmt2(1:npc),dvmt(1:npc,ias,l)) end do end do end do end do deallocate(wfmt,wfmtq) !---------------------------! ! interstitial part ! !---------------------------! allocate(wfir1(ngtc),wfir2(ngtc)) do j=1,nst jst=idx(j) do ispn=1,nspinor jspn=jspnfv(ispn) nq=ngpq(jspn) ! Fourier transform wavefunction to real-space wfir1(1:ngtc)=0.e0 do igp=1,ngp(jspn) wfir1(igfc(igpig(igp,jspn)))=wfgp(igp,ispn,j) end do call cfftifc(3,ngdgc,1,wfir1) do l=1,nbph ! apply potential derivative to wavefunction wfir2(1:ngtc)=dvir(1:ngtc,l)*wfir1(1:ngtc) ! Fourier transform to G+p+q-space call cfftifc(3,ngdgc,-1,wfir2) do igp=1,nq c(igp)=wfir2(igfc(igpqig(igp,jspn))) end do do i=1,nstq ist=idxq(i) ! compute inner product ephmat(ist,jst,l)=ephmat(ist,jst,l) & +dot_product(wfgpq(1:nq,ispn,i),c(1:nq)) end do end do end do end do deallocate(wfir1,wfir2) ! convert to phonon coordinates ld=nstsv**2 do i=1,nstq ist=idxq(i) do j=1,nst jst=idx(j) x(1:nbph)=ephmat(ist,jst,1:nbph) call zgemv('T',nbph,nbph,zone,a,nbph,x,1,zzero,ephmat(ist,jst,1),ld) end do end do deallocate(igpig,igpqig,wfgp,wfgpq) end subroutine elk-10.4.5/src/PaxHeaders/gengkqvec.f900000644000000000000000000000013214760372377014533 xustar0030 mtime=1740764415.102363225 30 atime=1740764413.970357348 30 ctime=1740764415.102363225 elk-10.4.5/src/gengkqvec.f900000644002504400250440000000226214760372377017257 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengkqvec(iq) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq ! local variables integer ik,jspn real(8) vl(3),vc(3) ! loop over non-reduced k-point set do ik=1,nkptnr ! k+q-vectors in lattice and Cartesian coordinates vkql(1:3,ik)=vkl(1:3,ik)+vql(1:3,iq) vkqc(1:3,ik)=vkc(1:3,ik)+vqc(1:3,iq) do jspn=1,nspnfv vl(1:3)=vkql(1:3,ik) vc(1:3)=vkqc(1:3,ik) ! spin-spiral case if (spinsprl) then if (jspn == 1) then vl(1:3)=vl(1:3)+0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)+0.5d0*vqcss(1:3) else vl(1:3)=vl(1:3)-0.5d0*vqlss(1:3) vc(1:3)=vc(1:3)-0.5d0*vqcss(1:3) end if end if ! generate the G+k+q-vectors call gengkvec(ngvc,ivg,vgc,vl,vc,gkmax,ngkmax,ngkq(jspn,ik), & igkqig(:,jspn,ik),vgkql(:,:,jspn,ik),vgkqc(:,:,jspn,ik),gkqc(:,jspn,ik)) ! generate structure factors for the G+k+q-vectors call gensfacgp(ngkq(jspn,ik),vgkqc(:,:,jspn,ik),ngkmax,sfacgkq(:,:,jspn,ik)) end do end do end subroutine elk-10.4.5/src/PaxHeaders/genmcph.f900000644000000000000000000000013214760372377014202 xustar0030 mtime=1740764415.104363235 30 atime=1740764413.971357353 30 ctime=1740764415.104363235 elk-10.4.5/src/genmcph.f900000644002504400250440000000143714760372377016731 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine genmcph(wq,ev,a) use modmain use modphonon implicit none ! arguments real(8), intent(in) :: wq(nbph) complex(8), intent(in) :: ev(nbph,nbph) complex(8), intent(out) :: a(nbph,nbph) ! local variables integer is,ia,ip,i,j real(8) t1 ! generate the matrix for converting between Cartesian and phonon coordinates do j=1,nbph i=0 do is=1,nspecies t1=2.d0*spmass(is)*wq(j) if (t1 > 1.d-8) then t1=1.d0/sqrt(t1) else t1=0.d0 end if do ia=1,natoms(is) do ip=1,3 i=i+1 a(i,j)=t1*ev(i,j) end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/putdevecfv.f900000644000000000000000000000013014760372377014732 xustar0029 mtime=1740764415.10536324 30 atime=1740764413.973357363 29 ctime=1740764415.10536324 elk-10.4.5/src/putdevecfv.f900000644002504400250440000000211114760372377017451 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putdevecfv(ik,devecfv) use modmain use modphonon use modramdisk implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: devecfv(nmatmax,nstfv,nspnfv) ! local variables integer recl character(256) fext,fname ! construct the dynamical matrix file extension call dynfext(iqph,isph,iaph,ipph,fext) ! construct filename fname=trim(scrpath)//'DEVECFV'//trim(fext) !$OMP CRITICAL(u222) ! write to RAM disk if required if (ramdisk) then call putrd(fname,ik,v1=vkl(1:3,ik),n1=nmatmax,n2=nstfv,n3=nspnfv, & nzv=nmatmax*nstfv*nspnfv,zva=devecfv) end if ! write to disk if required if (wrtdsk) then ! find the record length inquire(iolength=recl) vkl(1:3,ik),nmatmax,nstfv,nspnfv,devecfv open(222,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) write(222,rec=ik) vkl(1:3,ik),nmatmax,nstfv,nspnfv,devecfv close(222) end if !$OMP END CRITICAL(u222) end subroutine elk-10.4.5/src/PaxHeaders/getdevecfv.f900000644000000000000000000000013214760372377014703 xustar0030 mtime=1740764415.106363246 30 atime=1740764413.975357374 30 ctime=1740764415.106363246 elk-10.4.5/src/getdevecfv.f900000644002504400250440000000411514760372377017426 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getdevecfv(ik,iq,is,ia,ip,devecfv) use modmain use modphonon use modramdisk implicit none ! arguments integer, intent(in) :: ik,iq,is,ia,ip complex(8), intent(out) :: devecfv(nmatmax,nstfv,nspnfv) ! local variables logical tgs integer recl,nmatmax_,nstfv_,nspnfv_ real(8) vkl_(3),t1 character(256) fext,fname ! construct the dynamical matrix file extension call dynfext(iq,is,ia,ip,fext) ! construct filename fname=trim(scrpath)//'DEVECFV'//trim(fext) !$OMP CRITICAL(u222) ! read from RAM disk if required if (ramdisk) then call getrd(fname,ik,tgs,v1=vkl_,n1=nmatmax_,n2=nstfv_,n3=nspnfv_, & nzv=nmatmax*nstfv*nspnfv,zva=devecfv) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nmatmax_,nstfv_,nspnfv_,devecfv open(222,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) read(222,rec=ik) vkl_,nmatmax_,nstfv_,nspnfv_,devecfv close(222) 10 continue !$OMP END CRITICAL(u222) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getdevecfv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" ",A," : ",3G18.10)') trim(fname),vkl_ write(*,*) stop end if if (nmatmax /= nmatmax_) then write(*,*) write(*,'("Error(getdevecfv): differing nmatmax for k-point ",I8)') ik write(*,'(" current : ",I8)') nmatmax write(*,'(" ",A," : ",I8)') trim(fname),nmatmax_ write(*,*) stop end if if (nstfv /= nstfv_) then write(*,*) write(*,'("Error(getdevecfv): differing nstfv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstfv write(*,'(" ",A," : ",I8)') trim(fname),nstfv_ write(*,*) stop end if if (nspnfv /= nspnfv_) then write(*,*) write(*,'("Error(getdevecfv): differing nspnfv for k-point ",I8)') ik write(*,'(" current : ",I8)') nspnfv write(*,'(" ",A," : ",I8)') trim(fname),nspnfv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/putdevecsv.f900000644000000000000000000000013214760372377014751 xustar0030 mtime=1740764415.107363251 30 atime=1740764413.977357384 30 ctime=1740764415.107363251 elk-10.4.5/src/putdevecsv.f900000644002504400250440000000177614760372377017506 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putdevecsv(ik,devecsv) use modmain use modphonon use modramdisk implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: devecsv(nstsv,nstsv) ! local variables integer recl character(256) fext,fname ! construct the dynamical matrix file extension call dynfext(iqph,isph,iaph,ipph,fext) ! construct filename fname=trim(scrpath)//'DEVECSV'//trim(fext) !$OMP CRITICAL(u226) ! write to RAM disk if required if (ramdisk) then call putrd(fname,ik,v1=vkl(1:3,ik),n1=nstsv,nzv=nstsv*nstsv,zva=devecsv) end if ! write to disk if required if (wrtdsk) then ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstsv,devecsv open(226,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) write(226,rec=ik) vkl(1:3,ik),nstsv,devecsv close(226) end if !$OMP END CRITICAL(u226) end subroutine elk-10.4.5/src/PaxHeaders/getdevecsv.f900000644000000000000000000000013114760372377014717 xustar0030 mtime=1740764415.109363261 29 atime=1740764413.97835739 30 ctime=1740764415.109363261 elk-10.4.5/src/getdevecsv.f900000644002504400250440000000303414760372377017442 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getdevecsv(ik,iq,is,ia,ip,devecsv) use modmain use modphonon use modramdisk implicit none ! arguments integer, intent(in) :: ik,iq,is,ia,ip complex(8), intent(out) :: devecsv(nstsv,nstsv) ! local variables logical tgs integer recl,nstsv_ real(8) vkl_(3),t1 character(256) fext,fname ! construct the dynamical matrix file extension call dynfext(iq,is,ia,ip,fext) ! construct filename fname=trim(scrpath)//'DEVECSV'//trim(fext) !$OMP CRITICAL(u226) ! read from RAM disk if required if (ramdisk) then call getrd(fname,ik,tgs,v1=vkl_,n1=nstsv_,nzv=nstsv*nstsv,zva=devecsv) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,devecsv open(226,file=fname,form='UNFORMATTED',access='DIRECT',recl=recl) read(226,rec=ik) vkl_,nstsv_,devecsv close(226) 10 continue !$OMP END CRITICAL(u226) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getdevecsv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" ",A," : ",3G18.10)') trim(fname),vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getdevecsv): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" ",A," : ",I8)') trim(fname),nstsv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/phononsc.f900000644000000000000000000000013014760372377014406 xustar0030 mtime=1740764415.110363266 28 atime=1740764413.9803574 30 ctime=1740764415.110363266 elk-10.4.5/src/phononsc.f900000644002504400250440000001163414760372377017137 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine phononsc use modmain use modphonon use modmpi use moddelf implicit none ! local variables integer is,ia,ja,ias,jas integer ip,nph,p,n,i real(8) a,b,t1 real(8) ft(3,maxatoms*maxspecies) complex(8) z1,z2 ! allocatable arrays real(8), allocatable :: vsmt0(:,:),vsir0(:) complex(8), allocatable :: dyn(:,:) ! store original parameters avec0(:,:)=avec(:,:) natoms0(:)=natoms(:) atposl0(:,:,:)=atposl(:,:,:) bfcmt00(:,:,:)=bfcmt0(:,:,:) mommtfix0(:,:,:)=mommtfix(:,:,:) tshift0=tshift tforce0=tforce autokpt0=autokpt primcell0=primcell ngridk0(:)=ngridk(:) ! no shifting of atomic basis allowed tshift=.false. ! require forces tforce=.true. ! determine k-point grid size from radkpt autokpt=.true. ! no reduction to primitive cell primcell=.false. ! initialise universal variables call init0 ! initialise q-point dependent variables call init2 ! store original parameters natmtot0=natmtot idxis0(1:natmtot)=idxis(1:natmtot) bvec0(:,:)=bvec(:,:) binv0(:,:)=binv(:,:) atposc0(:,:,:)=atposc(:,:,:) ngridg0(:)=ngridg(:) ngtot0=ngtot if (allocated(ivg0)) deallocate(ivg0) allocate(ivg0(3,ngtot0)) ivg0(:,:)=ivg(:,:) if (allocated(igfft0)) deallocate(igfft0) allocate(igfft0(ngtot0)) igfft0(:)=igfft(:) ! allocate the Kohn-Sham potential derivative arrays if (allocated(dvsbs)) deallocate(dvsbs) n=npmtmax*natmtot allocate(dvsbs(n)) dvsmt(1:npmtmax,1:natmtot) => dvsbs(1:) if (allocated(dvsir)) deallocate(dvsir) allocate(dvsir(ngtot)) ! allocate supercell offset vector array if (allocated(vscph)) deallocate(vscph) allocate(vscph(3,nqptnr)) ! allocate dynamical matrix column allocate(dyn(3,natmtot)) ! begin new phonon task 10 continue natoms(:)=natoms0(:) ! find a dynamical matrix to calculate call dyntask(80,filext) ! if nothing more to do then restore original input parameters and return if (iqph == 0) then filext='.OUT' natoms(:)=natoms0(:) avec(:,:)=avec0(:,:) atposl(:,:,:)=atposl0(:,:,:) bfcmt0(:,:,:)=bfcmt00(:,:,:) mommtfix(:,:,:)=mommtfix0(:,:,:) tshift=tshift0 tforce=tforce0 autokpt=autokpt0 primcell=primcell0 ngridk(:)=ngridk0(:) deallocate(ivg0,igfft0) return end if if (mp_mpi) write(*,'("Info(phononsc): working on ",A)') 'DYN'//trim(filext) ! dry run: just generate empty DYN files if (task == 202) goto 10 ! zero the dynamical matrix row dyn(:,:)=0.d0 ! zero the Kohn-Sham potential derivative dvsmt(:,:)=0.d0 dvsir(:)=0.d0 ! check to see if mass is considered infinite if (spmass(isph) <= 0.d0) goto 20 ! loop over phases: 0 = cos and 1 = sin displacements if ((ivq(1,iqph) == 0).and.(ivq(2,iqph) == 0).and.(ivq(3,iqph) == 0)) then nph=0 else nph=1 end if ! initialise or read the charge density and potentials from file trdstate=(task == 201) ! loop over cos and sin displacements do p=0,nph ! generate the supercell with negative displacement call genscph(p,-0.5d0*deltaph) ! run the ground-state calculation call gndstate ! subsequent calculations will read in this supercell potential trdstate=.true. ! store the total force for this displacement do ias=1,natmtot ft(:,ias)=forcetot(:,ias) end do ! store the Kohn-Sham potential for this displacement allocate(vsmt0(npmtmax,natmtot),vsir0(ngtot)) vsmt0(:,:)=vsmt(:,:) vsir0(:)=vsir(:) ! generate the supercell again with positive displacement call genscph(p,0.5d0*deltaph) ! run the ground-state calculation again call gndstate ! compute the complex Kohn-Sham potential derivative with implicit q-phase call phscdvs(p,vsmt0,vsir0) deallocate(vsmt0,vsir0) ! Fourier transform the force differences to obtain the dynamical matrix z1=1.d0/(dble(nscph)*deltaph) ! multiply by i for sin-like displacement if (p == 1) z1=z1*zi ias=0 jas=0 do is=1,nspecies ja=0 do ia=1,natoms0(is) ias=ias+1 do i=1,nscph ja=ja+1 jas=jas+1 t1=-dot_product(vqc(:,iqph),vscph(:,i)) z2=z1*cmplx(cos(t1),sin(t1),8) do ip=1,3 t1=-(forcetot(ip,jas)-ft(ip,jas)) dyn(ip,ias)=dyn(ip,ias)+z2*t1 end do end do end do end do end do 20 continue ! write dynamical matrix row to file if (mp_mpi) then ias=0 do is=1,nspecies do ia=1,natoms0(is) ias=ias+1 do ip=1,3 a=dble(dyn(ip,ias)) b=aimag(dyn(ip,ias)) if (abs(a) < 1.d-12) a=0.d0 if (abs(b) < 1.d-12) b=0.d0 write(80,'(2G18.10," : is = ",I4,", ia = ",I4,", ip = ",I4)') a,b,is, & ia,ip end do end do end do close(80) ! write the complex Kohn-Sham potential derivative to file natoms(:)=natoms0(:) natmtot=natmtot0 idxis(1:natmtot)=idxis0(1:natmtot) ngridg(:)=ngridg0(:) call writedvs(filext) end if ! delete the non-essential files call delfiles(evec=.true.,eval=.true.,occ=.true.) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) goto 10 end subroutine elk-10.4.5/src/PaxHeaders/genscph.f900000644000000000000000000000013114760372377014207 xustar0030 mtime=1740764415.111363271 29 atime=1740764413.98235741 30 ctime=1740764415.111363271 elk-10.4.5/src/genscph.f900000644002504400250440000000325014760372377016732 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genscph(p,dph) use modmain use modphonon implicit none ! arguments integer, intent(in) :: p real(8), intent(in) :: dph ! local variables integer is,ia,na,i real(8) vc(3),t1 if ((p /= 0).and.(p /= 1)) then write(*,*) write(*,'("Error(genscph): phase (p) should be 0 or 1 : ",I8)') p write(*,*) stop end if ! find the smallest supercell which contains the q-vector call findscq(iqph,nscph,vscph) ! construct supercell atomic positions and magnetic fields do is=1,nspecies na=0 do ia=1,natoms0(is) do i=1,nscph na=na+1 if (na > maxatoms) then write(*,*) write(*,'("Error(genscph): too many atoms in supercell : ",I8)') na write(*,'(" for species ",I4)') is write(*,'("Adjust maxatoms in modmain and recompile code")') write(*,*) stop end if vc(:)=vscph(:,i)+atposc0(:,ia,is) ! add small periodic displacement if ((isph == is).and.(iaph == ia)) then t1=dot_product(vqc(:,iqph),vscph(:,i)) if (p == 0) then vc(ipph)=vc(ipph)+dph*cos(t1) else vc(ipph)=vc(ipph)+dph*sin(t1) end if end if ! convert to new lattice coordinates call r3mv(ainv,vc,atposl(:,na,is)) call r3frac(epslat,atposl(:,na,is)) ! set muffin-tin fields and fixed spin moments if required if (spinpol) then bfcmt0(:,na,is)=bfcmt00(:,ia,is) mommtfix(:,na,is)=mommtfix0(:,ia,is) end if end do end do natoms(is)=na end do end subroutine elk-10.4.5/src/PaxHeaders/dynfext.f900000644000000000000000000000013214760372377014242 xustar0030 mtime=1740764415.113363282 30 atime=1740764413.984357421 30 ctime=1740764415.113363282 elk-10.4.5/src/dynfext.f900000644002504400250440000000132414760372377016764 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynfext(iq,is,ia,ip,fext) use modmain implicit none ! arguments integer, intent(in) :: iq,is,ia,ip character(*), intent(out) :: fext ! local variables integer i,j,m(3),n(3) ! external functions integer, external :: gcd do i=1,3 if (ivq(i,iq) /= 0) then j=gcd(ivq(i,iq),ngridq(i)) m(i)=ivq(i,iq)/j n(i)=ngridq(i)/j else m(i)=0 n(i)=0 end if end do write(fext,'("_Q",2I2.2,"_",2I2.2,"_",2I2.2,"_S",I2.2,"_A",I3.3,"_P",I1,& &".OUT")') m(1),n(1),m(2),n(2),m(3),n(3),is,ia,ip end subroutine elk-10.4.5/src/PaxHeaders/writegamma.f900000644000000000000000000000013214760372377014716 xustar0030 mtime=1740764415.114363287 30 atime=1740764413.985357426 30 ctime=1740764415.114363287 elk-10.4.5/src/writegamma.f900000644002504400250440000000164714760372377017450 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writegamma(gq) use modmain use modphonon implicit none ! arguments real(8), intent(in) :: gq(nbph,nqpt) ! local variables integer iq,i open(50,file='GAMMAQ.OUT',form='FORMATTED',action='WRITE') write(50,*) write(50,'(I4," : total number of atoms")') natmtot write(50,'(I6," : number of q-points")') nqpt write(50,*) do iq=1,nqpt write(50,'(I6," : q-point")') iq write(50,'(3G18.10," : q-vector (lattice coordinates)")') vql(:,iq) write(50,'(3G18.10," : q-vector (Cartesian coordinates)")') vqc(:,iq) do i=1,nbph write(50,'(I4,G18.10)') i,gq(i,iq) end do write(50,*) end do close(50) write(*,*) write(*,'("Info(writegamma):")') write(*,'(" wrote phonon linewidths for all q-points to GAMMAQ.OUT")') end subroutine elk-10.4.5/src/PaxHeaders/readgamma.f900000644000000000000000000000013214760372377014477 xustar0030 mtime=1740764415.115363292 30 atime=1740764413.987357436 30 ctime=1740764415.115363292 elk-10.4.5/src/readgamma.f900000644002504400250440000000401114760372377017215 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readgamma(gq) use modmain use modphonon implicit none ! arguments real(8), intent(out) :: gq(nbph,nqpt) ! local variables integer iq,i integer natmtot_,nqpt_,iq_,i_ real(8) vql_(3),vqc_(3),t1 open(50,file='GAMMAQ.OUT',form='FORMATTED',status='OLD') read(50,*) read(50,*) natmtot_ if (natmtot /= natmtot_) then write(*,*) write(*,'("Error(readgamma): differing natmtot")') write(*,'(" current : ",I4)') natmtot write(*,'(" GAMMAQ.OUT : ",I4)') natmtot_ write(*,*) stop end if read(50,*) nqpt_ if (nqpt /= nqpt_) then write(*,*) write(*,'("Error(readgamma): differing nqpt")') write(*,'(" current : ",I6)') nqpt write(*,'(" GAMMAQ.OUT : ",I6)') nqpt_ write(*,*) stop end if read(50,*) do iq=1,nqpt read(50,*) iq_ if (iq /= iq_) then write(*,*) write(*,'("Error(readgamma): incorrect q-point index in GAMMAQ.OUT for & &q-point ",I6)') iq write(*,*) stop end if read(50,*) vql_ t1=sum(abs(vql(:,iq)-vql_(:))) if (t1 > epslat) then write(*,*) write(*,'("Error(readgamma): differing q-vectors in lattice coordinates & &for q-point ",I6)') iq write(*,'(" current : ",3G18.10)') vql(:,iq) write(*,'(" GAMMAQ.OUT : ",3G18.10)') vql_ write(*,*) stop end if read(50,*) vqc_ t1=sum(abs(vqc(:,iq)-vqc_(:))) if (t1 > epslat) then write(*,*) write(*,'("Error(readgamma): differing q-vectors in Cartesian coordinates & &for q-point ",I6)') iq write(*,'(" current : ",3G18.10)') vqc(:,iq) write(*,'(" GAMMAQ.OUT : ",3G18.10)') vqc_ write(*,*) stop end if do i=1,nbph read(50,*) i_,gq(i,iq) if (i /= i_) then write(*,*) write(*,'("Error(readgamma): incorrect mode index in GAMMAQ.OUT for & &q-point ",I6)') iq write(*,*) stop end if end do read(50,*) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/writelambda.f900000644000000000000000000000013214760372377015054 xustar0030 mtime=1740764415.117363303 30 atime=1740764413.988357441 30 ctime=1740764415.117363303 elk-10.4.5/src/writelambda.f900000644002504400250440000000204714760372377017601 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writelambda(gq) use modmain use modphonon implicit none ! arguments real(8), intent(in) :: gq(nbph,nqpt) ! local variables integer iq,i real(8) t1,t2 open(50,file='LAMBDAQ.OUT',form='FORMATTED') write(50,*) write(50,'(I4," : total number of atoms")') natmtot write(50,'(I6," : number of q-points")') nqpt write(50,*) do iq=1,nqpt write(50,'(I6," : q-point")') iq write(50,'(3G18.10," : q-vector (lattice coordinates)")') vql(:,iq) write(50,'(3G18.10," : q-vector (Cartesian coordinates)")') vqc(:,iq) do i=1,nbph t1=pi*fermidos*wphq(i,iq)**2 if (t1 > 1.d-8) then t2=gq(i,iq)/t1 else t2=0.d0 end if write(50,'(I4,G18.10)') i,t2 end do write(50,*) end do close(50) write(*,*) write(*,'("Info(writelambda):")') write(*,'(" wrote electron-phonon coupling constants for all q-points to & &LAMBDAQ.OUT")') end subroutine elk-10.4.5/src/PaxHeaders/eliashberg.f900000644000000000000000000000013214760372377014666 xustar0030 mtime=1740764415.118363308 30 atime=1740764413.990357452 30 ctime=1740764415.118363308 elk-10.4.5/src/eliashberg.f900000644002504400250440000001427114760372377017415 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 A. Sanna and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: eliashberg ! !INTERFACE: subroutine eliashberg ! !USES: use modmain use modphonon use modomp ! !DESCRIPTION: ! Calculates the superconducting gap within Eliashberg theory. This ! implementation is isotropic and assumes a flat density of states. The ! Eliashberg function $\alpha^2F$ is required as input for this calculation. ! ! !REVISION HISTORY: ! Created December 2010 (Antonio Sanna) ! Modified, June 2011 (JKD) !EOP !BOC implicit none ! local variables ! maximum allowed number of Matsubara frequencies integer, parameter :: maxwf=40000 ! maximum number of iterations integer, parameter :: maxit=1000 integer nwf,nwfcl,nin,nout integer itemp,it,i,m,n,nthd ! convergence tolerance real(8), parameter :: eps=1.d-12 ! mixing paramter real(8), parameter :: beta=0.5d0 real(8) lambda,wlog,wrms,tc real(8) wfmax,tmin,tmax,dtemp,temp real(8) dw,dmu,sm,a,b,t0,t1 ! allocatable arrays real(8), allocatable :: w(:),a2f(:),wf(:),l(:) real(8), allocatable :: d0(:),d(:),z0(:),z(:),r(:) complex(8), allocatable :: zin(:),uin(:),zout(:),uout(:) ! initialise universal variables call init0 call init1 allocate(w(nwplot),a2f(nwplot)) ! read in the Eliashberg function call readalpha2f(w,a2f) dw=(w(nwplot)-w(1))/dble(nwplot) ! compute the McMillan parameters call mcmillan(w,a2f,lambda,wlog,wrms,tc) ! Matsubara frequency cut-off wfmax=20.d0*wrms ! minumum temperature tmin=tc/6.d0 if (tmin < 1.d-2) tmin=0.1d0 ! maximum temperature tmax=5.d0*tc if (tmax < 1.d0) tmax=1.d0 ! temperature step size dtemp=(tmax-tmin)/dble(ntemp) ! maximum number of fermionic Matsubara frequencies nwf=nint(wfmax/(twopi*kboltz*dtemp)) if (nwf < 1) nwf=1 if (nwf > maxwf) nwf=maxwf allocate(wf(-nwf:nwf)) allocate(l(-2*nwf:2*nwf)) allocate(d0(0:nwf),d(0:nwf)) allocate(z0(0:nwf),z(0:nwf)) allocate(r(0:nwf)) allocate(zin(0:nwf),uin(0:nwf)) ! generate output points for continuation on the real axis nout=4*nwplot allocate(zout(nout),uout(nout)) do i=1,nout zout(i)=2.d0*dble(i-1)*dw end do ! open files for writing open(62,file='ELIASHBERG.OUT',form='FORMATTED') open(63,file='ELIASHBERG_IA.OUT',form='FORMATTED') open(64,file='ELIASHBERG_GAP_T.OUT',form='FORMATTED') open(65,file='ELIASHBERG_GAP_RA.OUT',form='FORMATTED') open(66,file='ELIASHBERG_Z_RA.OUT',form='FORMATTED') call writebox(62,"Eliashberg equations") write(62,*) write(62,'("Temperature range : ",2G18.10)') tmin,tmax write(62,'("Number of temperature steps : ",I6)') ntemp write(62,'("Number of output frequencies : ",I8)') nout write(62,'("Fermionic Matsubara frequency cut-off")') write(62,'(" phonons : ",G18.10)') wfmax write(62,'(" Coulomb : ",G18.10)') 2.d0*wrms flush(62) d0(:)=1.d-4 z0(:)=1.d0 ! main loop over temperature do itemp=1,ntemp write(*,'("Info(eliashberg): temperature step ",I6," of ",I6)') itemp,ntemp temp=dble(itemp)*dtemp+tmin write(62,*) write(62,'("Temperature (kelvin) : ",G18.10)') temp t0=pi*kboltz*temp ! number of Matsubara frequencies nwf=nint(wfmax/(2.d0*t0)) if (nwf > maxwf) nwf=maxwf nwfcl=nint(2.d0*wrms/(2.d0*t0)) if (nwfcl < 1) nwfcl=1 if (nwfcl > nwf) nwfcl=nwf write(62,'("Number of Matsubara frequencies")') write(62,'(" phonons : ",I8)') nwf write(62,'(" Coulomb : ",I8)') nwfcl ! make Pade approximant input points same as Matsubara frequencies nin=nwf ! generate fermionic Matsubara frequencies do m=-nwf,nwf wf(m)=t0*dble(2*m+1) end do ! compute lambda call holdthd(4*nwf+1,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(t1,sm,i) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do m=-2*nwf,2*nwf t1=(t0*dble(2*m))**2 sm=0.d0 do i=1,nwplot sm=sm+w(i)*a2f(i)/(w(i)**2+t1) end do l(m)=2.d0*sm*dw end do !$OMP END PARALLEL DO call freethd(nthd) ! begin iteration loop do it=1,maxit do m=0,nwf r(m)=sqrt((wf(m)**2+d0(m)**2)*z0(m)**2) end do do n=0,nwf sm=0.d0 do m=0,nwf-1 sm=sm+(l(n-m)-l(n+m+1))*z0(m)*wf(m)/r(m) end do z(n)=t0*sm/wf(n) end do z(0:nwf)=z(0:nwf)+1.d0 z0(0:nwf)=z(0:nwf) ! Coulomb part of summation dmu=0.d0 do n=0,nwfcl dmu=dmu+mustar*d0(n)*z(n)/r(n) end do dmu=dmu*2.d0 ! Gap do n=0,nwf sm=0.d0 do m=0,nwf-1 sm=sm+(l(n-m)+l(n+m+1))*d0(m)*z(m)/r(m) end do d(n)=t0*(sm-dmu)/z(n) end do ! mix old and new gap functions d(0:nwf)=beta*d(0:nwf)+(1.d0-beta)*d0(0:nwf) sm=0.d0 do m=0,nwf sm=sm+abs(d0(m)-d(m)) end do sm=sm/dble(2*nwf) d0(0:nwf)=d(0:nwf) if (sm <= eps) then write(62,'("Eliashberg equations converged in ",I6," iterations")') it goto 10 end if ! end iteration loop end do write(*,*) write(*,'("Warning(eliashberg): failed to converge: possibly close to T_c")') write(62,'("Failed to converge: possibly close to T_c")') 10 continue flush(62) do n=-nwf,nwf if (n >= 0) then m=n else m=-n-1 end if write(63,'(3G18.10)') wf(n),d(m),z(m) end do write(63,*) flush(63) write(64,'(3G18.10)') temp,d(0),z(0) flush(64) ! analytic continuation to real axis do m=0,nin zin(m)=cmplx(0.d0,wf(m),8) uin(m)=d(m) end do call pade(nin,zin,uin,nout,zout,uout) do i=1,nout a=dble(uout(i)) b=aimag(uout(i)) write(65,'(3G18.10)') dble(zout(i)),a,b end do write(65,*) flush(65) do m=0,nin uin(m)=z(m) end do call pade(nin,zin,uin,nout,zout,uout) do i=1,nout a=dble(uout(i)) b=aimag(uout(i)) write(66,'(3G18.10)') dble(zout(i)),a,b end do write(66,*) flush(66) ! end loop over temperatures end do close(62); close(63); close(64); close(65); close(66) write(*,*) write(*,'("Info(eliashberg):")') write(*,'(" calculation information written to ELIASHBERG.OUT")') write(*,'(" gap and Z functions on the imaginary axis written to & &ELIASHBERG_IA.OUT")') write(*,'(" gap vs. temperature written to ELIASHBERG_GAP_T.OUT")') write(*,'(" gap function on the real axis written to ELIASHBERG_GAP_RA.OUT")') write(*,'(" Z function on the real axis written to ELIASHBERG_Z_RA.OUT")') deallocate(w,a2f,wf,l) deallocate(d0,d,z0,z,r) deallocate(zin,uin,zout,uout) end subroutine !EOC elk-10.4.5/src/PaxHeaders/phscdvs.f900000644000000000000000000000013214760372377014233 xustar0030 mtime=1740764415.119363313 30 atime=1740764413.992357462 30 ctime=1740764415.119363313 elk-10.4.5/src/phscdvs.f900000644002504400250440000000454714760372377016767 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine phscdvs(p,vsmt0,vsir0) use modmain use modphonon implicit none ! arguments integer, intent(in) :: p real(8), intent(in) :: vsmt0(npmtmax,natmtot),vsir0(ngtot) ! local variables integer is,ia,ja,ias,jas integer nr,nri,np,i integer iv(3),ig0,ifg0,ifg real(8) vl(3),vc(3),t1 complex(8) z0,z1,z2 ! allocatable arrays real(8), allocatable :: rfmt(:) complex(8), allocatable :: zfmt(:),zfir(:) ! prefactor z0=1.d0/deltaph ! multiply by i for sin-like displacement if (p == 1) z0=z0*zi !------------------------------! ! muffin-tin potential ! !------------------------------! allocate(rfmt(npmtmax),zfmt(npmtmax)) z1=z0/dble(nscph) ias=0 jas=0 do is=1,nspecies nr=nrmt(is) nri=nrmti(is) np=npmt(is) ja=0 do ia=1,natoms0(is) ias=ias+1 do i=1,nscph ja=ja+1 jas=jas+1 ! compute the difference between the perturbed and unperturbed potentials rfmt(1:np)=vsmt(1:np,jas)-vsmt0(1:np,jas) ! convert real potential difference to a complex spherical harmonic expansion call rtozfmt(nr,nri,rfmt,zfmt) ! the muffin-tin potential should have an *explicit* phase exp(iq.r) t1=-dot_product(vqc(:,iqph),vscph(:,i)) z2=z1*cmplx(cos(t1),sin(t1),8) ! add to total dvsmt(1:np,ias)=dvsmt(1:np,ias)+z2*zfmt(1:np) end do ! end loop over atoms and species end do end do deallocate(rfmt,zfmt) !--------------------------------! ! interstitial potential ! !--------------------------------! ! Fourier transform interstitial potential derivative to G-space allocate(zfir(ngtot)) zfir(1:ngtot)=z0*(vsir(1:ngtot)-vsir0(1:ngtot)) call zfftifc(3,ngridg,-1,zfir) ! convert to G+q-space do ig0=1,ngtot0 ifg0=igfft0(ig0) vl(1:3)=dble(ivg0(1:3,ig0))+vql(1:3,iqph) call r3mv(bvec0,vl,vc) call r3mv(binv,vc,vl) iv(1:3)=nint(vl(1:3)) if ((iv(1) >= intgv(1,1)).and.(iv(1) <= intgv(2,1)).and. & (iv(2) >= intgv(1,2)).and.(iv(2) <= intgv(2,2)).and. & (iv(3) >= intgv(1,3)).and.(iv(3) <= intgv(2,3))) then ifg=igfft(ivgig(iv(1),iv(2),iv(3))) dvsir(ifg0)=dvsir(ifg0)+zfir(ifg) else dvsir(ifg0)=0.d0 end if end do ! Fourier transform back to real-space if (p == 1) call zfftifc(3,ngridg0,1,dvsir) deallocate(zfir) end subroutine elk-10.4.5/src/PaxHeaders/readdvs.f900000644000000000000000000000013214760372377014211 xustar0030 mtime=1740764415.120363318 30 atime=1740764413.993357467 30 ctime=1740764415.120363318 elk-10.4.5/src/readdvs.f900000644002504400250440000000546714760372377016747 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readdvs(iq,is,ia,ip,dvsmt,dvsir) use modmain implicit none ! arguments integer, intent(in) :: iq,is,ia,ip complex(8), intent(out) :: dvsmt(npmtmax,natmtot),dvsir(ngtot) ! local variables integer js,jas,ios integer version_(3),nspecies_ integer lmmaxo_,natoms_ integer nrmt_,ngridg_(3) character(256) fext,fname ! allocatable arrays complex(8), allocatable :: zfmt(:,:,:) call dynfext(iq,is,ia,ip,fext) fname='DVS'//trim(fext) open(150,file=trim(fname),form='UNFORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readdvs): error opening ",A)') trim(fname) write(*,*) stop end if read(150) version_ if ((version(1) /= version_(1)).or.(version(2) /= version_(2)) & .or.(version(3) /= version_(3))) then write(*,*) write(*,'("Warning(readdvs): different versions")') write(*,'(" current : ",I0,".",I0,".",I0)') version write(*,'(" file : ",I0,".",I0,".",I0)') version_ write(*,'(" in file ",A)') trim(fname) end if read(150) nspecies_ if (nspecies /= nspecies_) then write(*,*) write(*,'("Error(readdvs): differing nspecies")') write(*,'(" current : ",I4)') nspecies write(*,'(" file : ",I4)') nspecies_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if read(150) lmmaxo_ if (lmmaxo /= lmmaxo_) then write(*,*) write(*,'("Error(readdvs): differing lmmaxo")') write(*,'(" current : ",I4)') lmmaxo write(*,'(" file : ",I4)') lmmaxo_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if do js=1,nspecies read(150) natoms_ if (natoms(js) /= natoms_) then write(*,*) write(*,'("Error(readdvs): differing natoms for species ",I4)') js write(*,'(" current : ",I4)') natoms(js) write(*,'(" file : ",I4)') natoms_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if read(150) nrmt_ if (nrmt(js) /= nrmt_) then write(*,*) write(*,'("Error(readdvs): differing nrmt for species ",I4)') js write(*,'(" current : ",I6)') nrmt(js) write(*,'(" file : ",I6)') nrmt_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if end do read(150) ngridg_ if ((ngridg(1) /= ngridg_(1)).or.(ngridg(2) /= ngridg_(2)).or. & (ngridg(3) /= ngridg_(3))) then write(*,*) write(*,'("Error(readdvs): differing ngridg")') write(*,'(" current : ",3I6)') ngridg write(*,'(" file : ",3I6)') ngridg_ write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if allocate(zfmt(lmmaxo,nrmtmax,natmtot)) read(150) zfmt,dvsir do jas=1,natmtot js=idxis(jas) call zfmtpack(.true.,nrmt(js),nrmti(js),zfmt(:,:,jas),dvsmt(:,jas)) end do close(150) deallocate(zfmt) end subroutine elk-10.4.5/src/PaxHeaders/readalpha2f.f900000644000000000000000000000013214760372377014732 xustar0030 mtime=1740764415.121363323 30 atime=1740764413.995357478 30 ctime=1740764415.121363323 elk-10.4.5/src/readalpha2f.f900000644002504400250440000000146314760372377017460 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 A. Sanna and E. K. U. Gross ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readalpha2f(w,a2f) use modmain implicit none ! arguments real(8), intent(out) :: w(nwplot) real(8), intent(out) :: a2f(nwplot) ! local variables integer iw,ios open(50,file='ALPHA2F.OUT',form='FORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readalpha2f): error opening ALPHA2F.OUT")') write(*,*) stop end if do iw=1,nwplot read(50,*,iostat=ios) w(iw),a2f(iw) if (ios /= 0) then write(*,*) write(*,'("Error(readalpha2f): error reading from ALPHA2F.OUT")') write(*,'(" for frequency ",I6)') iw write(*,*) stop end if end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/gendsocfr.f900000644000000000000000000000013214760372377014533 xustar0030 mtime=1740764415.123363334 30 atime=1740764413.996357483 30 ctime=1740764415.123363334 elk-10.4.5/src/gendsocfr.f900000644002504400250440000000215114760372377017254 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 J. K. Dewhurst, S. Sharma and E. K. U. Gross ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine gendsocfr use modmain use modphonon implicit none integer is,ias,i integer nr,nri,ir,irc real(8) cso complex(8) z1 ! allocatable arrays real(8), allocatable :: vr1(:),vr2(:) real(8), allocatable :: dvr1(:),dvr2(:) if (.not.spinorb) return ! coefficient of spin-orbit coupling cso=y00*socscf/(4.d0*solsc**2) allocate(vr1(nrmtmax),vr2(nrmtmax)) allocate(dvr1(nrmtmax),dvr2(nrmtmax)) do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) i=1 do ir=1,nri vr1(ir)=dble(dvsmt(i,ias)) vr2(ir)=aimag(dvsmt(i,ias)) i=i+lmmaxi end do do ir=nri+1,nr vr1(ir)=dble(dvsmt(i,ias)) vr2(ir)=aimag(dvsmt(i,ias)) i=i+lmmaxo end do call splined(nr,wcrmt(:,:,is),vr1,dvr1) call splined(nr,wcrmt(:,:,is),vr2,dvr2) do ir=1,nr,lradstp irc=(ir-1)/lradstp+1 z1=cmplx(dvr1(ir),dvr2(ir),8) dsocfr(irc,ias)=(cso/rsp(ir,is))*z1 end do end do deallocate(vr1,vr2,dvr1,dvr2) end subroutine elk-10.4.5/src/PaxHeaders/bornechg.f900000644000000000000000000000013214760372377014350 xustar0030 mtime=1740764415.124363339 30 atime=1740764413.998357493 30 ctime=1740764415.124363339 elk-10.4.5/src/bornechg.f900000644002504400250440000000546414760372377017103 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine bornechg use modmain use modphonon use modmpi use modtest use moddelf implicit none ! local variables integer ip,i real(8) vc(3),pvl1(3),pvl2(3) real(8) becl(3),becc(3),t1 ! initialise universal variables call init0 call init1 ! store original parameters atposl0(:,:,:)=atposl(:,:,:) atposc0(:,:,:)=atposc(:,:,:) ngridk0(:)=ngridk(:) maxscl0=maxscl tshift0=tshift ! no shifting of the atomic basis tshift=.false. ! begin new Born effective charge task 10 continue call bectask(80,filext) ! if nothing more to do then restore original input parameters and return if (isph == 0) then filext='.OUT' tshift=tshift0 atposl(:,:,:)=atposl0(:,:,:) return end if if (mp_mpi) then write(*,'("Info(bornechg): working on ",A)') 'BEC'//trim(filext) end if ! dry run: just generate empty BEC files if (task == 209) goto 10 ! apply negative atomic displacement atposl(:,:,:)=atposl0(:,:,:) atposc(:,:,:)=atposc0(:,:,:) vc(:)=atposc(:,iaph,isph) vc(ipph)=vc(ipph)-0.5d0*deltaph call r3mv(ainv,vc,atposl(:,iaph,isph)) ! initial ground-state run should start from atomic densities trdstate=.false. ! run the ground-state calculation call gndstate ! subsequent calculations will read in the previous potential trdstate=.true. ! compute the first polarisation in lattice coordinates call polar(pvl1) ! apply positive atomic displacement atposl(:,:,:)=atposl0(:,:,:) atposc(:,:,:)=atposc0(:,:,:) vc(:)=atposc(:,iaph,isph) vc(ipph)=vc(ipph)+0.5d0*deltaph call r3mv(ainv,vc,atposl(:,iaph,isph)) ! run the ground-state calculation again call gndstate ! compute the second polarisation call polar(pvl2) do i=1,3 ! add multiple of 2*pi to bring polarisation vectors into coincidence pvl1(i)=modulo(pvl1(i),twopi) pvl2(i)=modulo(pvl2(i),twopi) t1=pvl1(i)-pvl2(i) if (abs(t1-twopi) < abs(t1)) then pvl1(i)=pvl1(i)-twopi else if (abs(t1+twopi) < abs(t1)) then pvl1(i)=pvl1(i)+twopi end if ! calculate the Born effective charge from the difference in polarisations t1=wkptnr*occmax*dble(nkspolar*ngridk(i))/(twopi*deltaph) becl(i)=t1*(pvl2(i)-pvl1(i)) end do ! convert from lattice to Cartesian coordinates call r3mv(avec,becl,becc) ! add the core and nuclear charge becc(ipph)=becc(ipph)+chgcr(isph)+spzn(isph) ! write Born effective charge matrix row to file if (mp_mpi) then do ip=1,3 write(80,'(G18.10," : ip = ",I4)') becc(ip),ip end do close(80) end if ! write test file if required and return if (test) then call writetest(208,'Born effective charge',nv=3,tol=1.d-3,rva=becc) return end if ! delete the non-essential files call delfiles(evec=.true.,eval=.true.,occ=.true.) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) goto 10 end subroutine elk-10.4.5/src/PaxHeaders/bectask.f900000644000000000000000000000013214760372377014175 xustar0030 mtime=1740764415.125363344 30 atime=1740764413.999357498 30 ctime=1740764415.125363344 elk-10.4.5/src/bectask.f900000644002504400250440000000240414760372377016717 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine bectask(fnum,fext) use modmain use modphonon use modmpi implicit none ! arguments integer, intent(in) :: fnum character(*), intent(out) :: fext ! local variables logical exist ! only master process should search for file if (.not.mp_mpi) goto 10 do ipph=1,3 do isph=1,nspecies do iaph=1,natoms(isph) ! Born effective charge file extension call becfext(isph,iaph,ipph,fext) ! determine if the BEC file with this extension exists inquire(file='BEC'//trim(fext),exist=exist) if (.not.exist) then open(fnum,file='BEC'//trim(fext),form='FORMATTED') iasph=idxas(iaph,isph) goto 10 end if end do end do end do isph=0; iaph=0; iasph=0; ipph=0 write(*,'("Info(bectask): nothing more to do")') 10 continue ! broadcast to all other MPI processes call mpi_bcast(isph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(iaph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(iasph,1,mpi_integer,0,mpicom,ierror) call mpi_bcast(ipph,1,mpi_integer,0,mpicom,ierror) if (isph == 0) then fext='.OUT' else call becfext(isph,iaph,ipph,fext) end if end subroutine elk-10.4.5/src/PaxHeaders/becfext.f900000644000000000000000000000013214760372377014201 xustar0030 mtime=1740764415.126363349 30 atime=1740764414.001357509 30 ctime=1740764415.126363349 elk-10.4.5/src/becfext.f900000644002504400250440000000060514760372377016724 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine becfext(is,ia,ip,fext) use modmain implicit none ! arguments integer, intent(in) :: is,ia,ip character(*), intent(out) :: fext write(fext,'("_S",I2.2,"_A",I3.3,"_P",I1,".OUT")') is,ia,ip end subroutine elk-10.4.5/src/PaxHeaders/putephmat.f900000644000000000000000000000013014760372377014566 xustar0029 mtime=1740764415.12836336 30 atime=1740764414.003357519 29 ctime=1740764415.12836336 elk-10.4.5/src/putephmat.f900000644002504400250440000000133514760372377017314 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine putephmat(iq,ik,ephmat) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq,ik complex(8), intent(in) :: ephmat(nstsv,nstsv,nbph) ! local variables integer recl,n ! determine the record length inquire(iolength=recl) vql(:,iq),vkl(:,ik),nstsv,nbph,ephmat ! record number n=(iq-1)*nkptnr+ik !$OMP CRITICAL(u240) open(240,file='EPHMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(240,rec=n) vql(:,iq),vkl(:,ik),nstsv,nbph,ephmat close(240) !$OMP END CRITICAL(u240) end subroutine elk-10.4.5/src/PaxHeaders/getephmat.f900000644000000000000000000000013214760372377014537 xustar0030 mtime=1740764415.129363365 30 atime=1740764414.004357524 30 ctime=1740764415.129363365 elk-10.4.5/src/getephmat.f900000644002504400250440000000413714760372377017266 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine getephmat(iqp,ikp,ephmat) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iqp,ikp complex(8), intent(out) :: ephmat(nstsv,nstsv,nbph) ! local variables integer isym,lspl,iq,ik,iv(3) integer recl,n,nstsv_,nbph_ real(8) vql_(3),vkl_(3),t1 if (iqp <= nqpt) then ! q-point is in the reduced set iq=iqp ik=ikp else ! q-point is not in the reduced set call findqpt(vql(:,iqp),isym,iq) lspl=lsplsymc(isym) call i3mtv(symlat(:,:,lspl),ivk(:,ikp),iv) iv(:)=modulo(iv(:),ngridk(:)) ik=ivkiknr(iv(1),iv(2),iv(3)) end if ! find the record length inquire(iolength=recl) vql_,vkl_,nstsv_,nbph_,ephmat ! record number n=(iq-1)*nkptnr+ik !$OMP CRITICAL(u240) open(240,file='EPHMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(240,rec=n) vql_,vkl_,nstsv_,nbph_,ephmat close(240) !$OMP END CRITICAL(u240) t1=abs(vql(1,iq)-vql_(1))+abs(vql(2,iq)-vql_(2))+abs(vql(3,iq)-vql_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getephmat): differing vectors for q-point ",I8)') iq write(*,'(" current : ",3G18.10)') vql(:,iq) write(*,'(" EPHMAT.OUT : ",3G18.10)') vql_ write(*,*) stop end if t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getephmat): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EPHMAT.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getephmat): differing nstsv for q-point, k-point ",2I8)') & iq,ik write(*,'(" current : ",I8)') nstsv write(*,'(" EPHMAT.OUT : ",I8)') nstsv_ write(*,*) stop end if if (nbph /= nbph_) then write(*,*) write(*,'("Error(getephmat): differing nbph for q-point, k-point ",2I8)') & iq,ik write(*,'(" current : ",I8)') nbph write(*,'(" EPHMAT.OUT : ",I8)') nbph_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/readepsw0.f900000644000000000000000000000013014760372377014451 xustar0029 mtime=1740764415.13036337 30 atime=1740764414.006357535 29 ctime=1740764415.13036337 elk-10.4.5/src/readepsw0.f900000644002504400250440000000206014760372377017173 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readepsw0 use modmain use modphonon implicit none ! local variables logical exist integer i,j real(8) w character(256) fname do j=1,3 do i=1,3 write(fname,'("EPSILON_",2I1,".OUT")') i,j inquire(file=trim(fname),exist=exist) if (.not.exist) then write(*,*) write(*,'("Error(readepsw0): file not found :")') write(*,'(" ",A)') trim(fname) write(*,*) stop end if open(50,file=trim(fname),status='OLD',form='FORMATTED') read(50,*) w,epsw0(i,j) if (abs(w) > 1.d-8) then write(*,*) write(*,'("Error(readepsw0): first frequency should be zero")') write(*,'(" in file ",A)') trim(fname) write(*,*) stop end if close(50) end do end do ! make dielectric tensor symmetric do j=1,3 do i=1,j-1 epsw0(i,j)=0.5d0*(epsw0(i,j)+epsw0(j,i)) epsw0(j,i)=epsw0(i,j) end do end do end subroutine elk-10.4.5/src/PaxHeaders/dynqnat.f900000644000000000000000000000013114760372377014236 xustar0030 mtime=1740764415.132363381 29 atime=1740764414.00735754 30 ctime=1740764415.132363381 elk-10.4.5/src/dynqnat.f900000644002504400250440000000246714760372377016772 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dynqnat(sgn,vpl,dq) use modmain use modphonon implicit none ! arguments integer, intent(in) :: sgn real(8), intent(in) :: vpl(3) complex(8), intent(inout) :: dq(nbph,nbph) ! local variables integer ias,jas,ip,jp,i,j real(8) vpfl(3),vpc(3),v(3),t0,t1 ! automatic arrays real(8) vbpc(3,natmtot) ! map vpl to the first Brillouin zone vpfl(:)=vpl(:) call vecfbz(epslat,bvec,vpfl) ! q-vector in Cartesian coordinates call r3mv(bvec,vpfl,vpc) ! multiply the q-vector with the Born effective charge tensor do ias=1,natmtot call r3mv(bec(:,:,ias),vpc,vbpc(:,ias)) end do ! compute q⋅ϵ⋅q call r3mv(epsw0,vpc,v) t0=vpc(1)*v(1)+vpc(2)*v(2)+vpc(3)*v(3) if (abs(t0) > 1.d-8) then t0=fourpi/(omega*t0) if (sgn < 0) t0=-t0 else t0=0.d0 end if ! ensure that the function tends to zero smoothly near the zone boundary do i=1,3 t1=abs(vpfl(i)) if (t1 < 0.5d0) then t0=t0*(1.d0-2.d0*t1) else t0=0.d0 end if end do j=0 do jas=1,natmtot do jp=1,3 j=j+1 i=0 do ias=1,natmtot do ip=1,3 i=i+1 t1=vbpc(ip,ias)*vbpc(jp,jas) dq(i,j)=dq(i,j)+t0*t1 end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/xc_pzca.f900000644000000000000000000000013114760372377014207 xustar0030 mtime=1740764415.133363386 29 atime=1740764414.00935755 30 ctime=1740764415.133363386 elk-10.4.5/src/xc_pzca.f900000644002504400250440000000375414760372377016743 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: xc_pzca ! !INTERFACE: subroutine xc_pzca(n,rho,ex,ec,vx,vc) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rho : charge density (in,real(n)) ! ex : exchange energy density (out,real(n)) ! ec : correlation energy density (out,real(n)) ! vx : exchange potential (out,real(n)) ! vc : correlation potential (out,real(n)) ! !DESCRIPTION: ! Spin-unpolarised exchange-correlation potential and energy of the ! Perdew-Zunger parameterisation of Ceperley-Alder electron gas: {\it Phys. ! Rev. B} {\bf 23}, 5048 (1981) and {\it Phys. Rev. Lett.} {\bf 45}, 566 ! (1980). ! ! !REVISION HISTORY: ! Created October 2002 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n) real(8), intent(out) :: ex(n),ec(n),vx(n),vc(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: thrd=1.d0/3.d0, thrd2=2.d0/3.d0, thrd4=4.d0/3.d0 real(8), parameter :: g=-0.1423d0,b1=1.0529d0,b2=0.3334d0 real(8), parameter :: a=0.0311d0,b=-0.048d0,c=0.0020d0,d=-0.0116d0 real(8) p1,p2,r,rs,t1 if (n < 1) then write(*,*) write(*,'("Error(xc_pzca): n < 1 : ",I8)') n write(*,*) stop end if ! prefactors t1=3.d0/(4.d0*pi) p1=t1**thrd p2=t1*(9.d0*pi/4.d0)**thrd do i=1,n r=rho(i) if (r < 1.d-12) then ex(i)=0.d0 ec(i)=0.d0 vx(i)=0.d0 vc(i)=0.d0 cycle end if rs=p1/r**thrd ! exchange energy and potential ex(i)=-p2/rs vx(i)=thrd4*ex(i) ! correlation energy and potential if (rs >= 1.d0) then t1=sqrt(rs) ec(i)=g/(1.d0+b1*t1+b2*rs) vc(i)=ec(i)*(1.d0+(7.d0/6.d0)*b1*t1+thrd4*b2*rs)/(1.d0+b1*t1+b2*rs) else t1=dlog(rs) ec(i)=a*t1+b+c*rs*t1+d*rs vc(i)=a*t1+(b-thrd*a)+thrd2*c*rs*t1+thrd*(2.d0*d-c)*rs end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/xc_pwca.f900000644000000000000000000000013214760372377014205 xustar0030 mtime=1740764415.134363391 30 atime=1740764414.011357561 30 ctime=1740764415.134363391 elk-10.4.5/src/xc_pwca.f900000644002504400250440000001101214760372377016722 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2011 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: xc_pwca ! !INTERFACE: subroutine xc_pwca(n,rhoup,rhodn,ex,ec,vxup,vxdn,vcup,vcdn) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rhoup : spin-up charge density (in,real(n)) ! rhodn : spin-down charge density (in,real(n)) ! ex : exchange energy density (out,real(n)) ! ec : correlation energy density (out,real(n)) ! vxup : spin-up exchange potential (out,real(n)) ! vxdn : spin-down exchange potential (out,real(n)) ! vcup : spin-up correlation potential (out,real(n)) ! vcdn : spin-down correlation potential (out,real(n)) ! !DESCRIPTION: ! Spin-polarised exchange-correlation potential and energy of the Perdew-Wang ! parameterisation of the Ceperley-Alder electron gas: {\it Phys. Rev. B} ! {\bf 45}, 13244 (1992) and {\it Phys. Rev. Lett.} {\bf 45}, 566 (1980). ! ! !REVISION HISTORY: ! Created January 2004 (JKD) ! Rewrote, October 2011 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rhoup(n),rhodn(n) real(8), intent(out) :: ex(n),ec(n) real(8), intent(out) :: vxup(n),vxdn(n) real(8), intent(out) :: vcup(n),vcdn(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: thrd=1.d0/3.d0, thrd4=4.d0/3.d0 real(8), parameter :: d2f0=1.709921d0 real(8), parameter :: a(3)=[ 0.0310907d0, 0.01554535d0, 0.0168869d0 ] real(8), parameter :: a1(3)=[ 0.21370d0, 0.20548d0, 0.11125d0 ] real(8), parameter :: b1(3)=[ 7.5957d0, 14.1189d0, 10.357d0 ] real(8), parameter :: b2(3)=[ 3.5876d0, 6.1977d0, 3.6231d0 ] real(8), parameter :: b3(3)=[ 1.6382d0, 3.3662d0, 0.88026d0 ] real(8), parameter :: b4(3)=[ 0.49294d0, 0.62517d0, 0.49671d0 ] real(8) p1,p2,p3,rup,rdn,r,ri,ri2 real(8) rs,rs2,rs12,rs32,rsi,rs12i real(8) mz,z,z3,z4,drs,dzu,dzd real(8) fz,dfz,ders,dez,deu,ded real(8) a2,ec0,dec0,ec1,dec1,ac,dac real(8) t1,t2,t3,t4,t5,t6,t7,dt1,dt2 if (n < 1) then write(*,*) write(*,'("Error(xc_pwca): n < 1 : ",I8)') n write(*,*) stop end if ! prefactors t1=3.d0/(4.d0*pi) p1=t1**thrd p2=t1*(9.d0*pi/4.d0)**thrd p3=1.d0/(2.d0**thrd4-2.d0) do i=1,n rup=rhoup(i); rdn=rhodn(i) ! total density r=rup+rdn if ((rup < 0.d0).or.(rdn < 0.d0).or.(r < 1.d-20)) then ex(i)=0.d0 ec(i)=0.d0 vxup(i)=0.d0 vxdn(i)=0.d0 vcup(i)=0.d0 vcdn(i)=0.d0 cycle end if ri=1.d0/r ri2=ri**2 rs=p1*ri**thrd rs2=rs**2 rs12=sqrt(rs) rs32=rs12*rs rsi=1.d0/rs rs12i=1.d0/rs12 mz=rup-rdn z=mz/r z3=z**3 z4=z3*z ! drs/drup = drs/drdn = drs/drho drs=-thrd*rs*ri ! dz/drup, dz/drdn t1=mz*ri2 dzu=ri-t1 dzd=-ri-t1 !------------------! ! exchange ! !------------------! t1=-p2*rsi/2.d0 t2=1.d0+z t3=1.d0-z t4=t2**thrd4 t5=t3**thrd4 t6=t4+t5 ! exchange energy density ex(i)=t1*t6 ! dex/drs ders=-ex(i)*rsi ! f(z) fz=p3*(t6-2.d0) ! dex/dz t4=t4/t2 t5=t5/t3 t6=t4-t5 t7=thrd4*t6 dez=t1*t7 ! df/dz dfz=p3*t7 ! dex/drup, dex/drdn t1=ders*drs deu=t1+dez*dzu ded=t1+dez*dzd ! exchange potential vxup(i)=ex(i)+r*deu vxdn(i)=ex(i)+r*ded !---------------------! ! correlation ! !---------------------! ! ec(rs,0) a2=2.d0*a(1) t1=a2*(b1(1)*rs12+b2(1)*rs+b3(1)*rs32+b4(1)*rs2) dt1=a2*(0.5d0*b1(1)*rs12i+b2(1)+1.5d0*b3(1)*rs12+2.d0*b4(1)*rs) t3=1.d0/t1 t2=1.d0+t3 dt2=-dt1*t3**2 t3=1.d0/t2 t4=1.d0+a1(1)*rs t5=log(t2) ec0=-a2*t4*t5 dec0=-a2*(a1(1)*t5+t4*t3*dt2) ! ec(rs,1) a2=2.d0*a(2) t1=a2*(b1(2)*rs12+b2(2)*rs+b3(2)*rs32+b4(2)*rs2) dt1=a2*(0.5d0*b1(2)*rs12i+b2(2)+1.5d0*b3(2)*rs12+2.d0*b4(2)*rs) t3=1.d0/t1 t2=1.d0+t3 dt2=-dt1*t3**2 t3=1.d0/t2 t4=1.d0+a1(2)*rs t5=log(t2) ec1=-a2*t4*t5 dec1=-a2*(a1(2)*t5+t4*t3*dt2) ! ac(rs) a2=2.d0*a(3) t1=a2*(b1(3)*rs12+b2(3)*rs+b3(3)*rs32+b4(3)*rs2) dt1=a2*(0.5d0*b1(3)*rs12i+b2(3)+1.5d0*b3(3)*rs12+2.d0*b4(3)*rs) t3=1.d0/t1 t2=1.d0+t3 dt2=-dt1*t3**2 t3=1.d0/t2 t4=1.d0+a1(3)*rs t5=log(t2) ac=a2*t4*t5 dac=a2*(a1(3)*t5+t4*t3*dt2) ! correlation energy density t1=1.d0-z4 t2=(fz/d2f0)*t1 t3=ec1-ec0 t4=fz*z4 ec(i)=ec0+ac*t2+t3*t4 ! dec/drs t5=dec1-dec0 ders=dec0+dac*t2+t5*t4 ! dec/dz t6=4.d0*fz*z3 dez=(ac/d2f0)*(dfz*t1-t6)+t3*(dfz*z4+t6) ! dec/drup, dec/drdn t1=ders*drs deu=t1+dez*dzu ded=t1+dez*dzd ! correlation potential vcup(i)=ec(i)+r*deu vcdn(i)=ec(i)+r*ded end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/xc_pbe.f900000644000000000000000000000013214760372377014021 xustar0030 mtime=1740764415.136363401 30 atime=1740764414.012357566 30 ctime=1740764415.136363401 elk-10.4.5/src/xc_pbe.f900000644002504400250440000000711214760372377016544 0ustar00dewhurstdewhurst00000000000000 ! This routine is based on code written by K. Burke. !BOP ! !ROUTINE: xc_pbe ! !INTERFACE: subroutine xc_pbe(n,kappa,mu,beta,rhoup,rhodn,grho,gup,gdn,g2up,g2dn,g3rho, & g3up,g3dn,ex,ec,vxup,vxdn,vcup,vcdn) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! kappa : parameter for large-gradient limit (in,real) ! mu : gradient expansion coefficient (in,real) ! beta : gradient expansion coefficient (in,real) ! rhoup : spin-up charge density (in,real(n)) ! rhodn : spin-down charge density (in,real(n)) ! grho : |grad rho| (in,real(n)) ! gup : |grad rhoup| (in,real(n)) ! gdn : |grad rhodn| (in,real(n)) ! g2up : grad^2 rhoup (in,real(n)) ! g2dn : grad^2 rhodn (in,real(n)) ! g3rho : (grad rho).(grad |grad rho|) (in,real(n)) ! g3up : (grad rhoup).(grad |grad rhoup|) (in,real(n)) ! g3dn : (grad rhodn).(grad |grad rhodn|) (in,real(n)) ! ex : exchange energy density (out,real(n)) ! ec : correlation energy density (out,real(n)) ! vxup : spin-up exchange potential (out,real(n)) ! vxdn : spin-down exchange potential (out,real(n)) ! vcup : spin-up correlation potential (out,real(n)) ! vcdn : spin-down correlation potential (out,real(n)) ! !DESCRIPTION: ! Spin-polarised exchange-correlation potential and energy of the generalised ! gradient approximation functional of J. P. Perdew, K. Burke and M. Ernzerhof ! {\it Phys. Rev. Lett.} {\bf 77}, 3865 (1996) and {\bf 78}, 1396(E) (1997). ! The parameter $\kappa$, which controls the large-gradient limit, can be set ! to $0.804$ or $1.245$ corresponding to the value in the original article or ! the revised version of Y. Zhang and W. Yang, {\it Phys. Rev. Lett.} ! {\bf 80}, 890 (1998). ! ! !REVISION HISTORY: ! Modified routines written by K. Burke, October 2004 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: kappa,mu,beta real(8), intent(in) :: rhoup(n),rhodn(n) real(8), intent(in) :: grho(n),gup(n),gdn(n) real(8), intent(in) :: g2up(n),g2dn(n) real(8), intent(in) :: g3rho(n),g3up(n),g3dn(n) real(8), intent(out) :: ex(n),ec(n) real(8), intent(out) :: vxup(n),vxdn(n) real(8), intent(out) :: vcup(n),vcdn(n) ! local variables integer i real(8), parameter :: thrd=1.d0/3.d0 real(8), parameter :: thrd2=2.d0/3.d0 real(8), parameter :: pi=3.1415926535897932385d0 real(8) rup,rdn,r,r2,kf,s,u,v real(8) rs,z,g,ks,ksg real(8) t,uu,vv,ww real(8) g2rho,exup,exdn do i=1,n rup=rhoup(i); rdn=rhodn(i) ! total density r=rup+rdn if ((rup >= 0.d0).and.(rdn >= 0.d0).and.(r > 1.d-12)) then ! exchange energy density and potential ! spin-up r2=2.d0*rup kf=(r2*3.d0*pi**2)**thrd s=gup(i)/(2.d0*kf*rup) u=g3up(i)/((rup**2)*(2.d0*kf)**3) v=g2up(i)/(rup*(2.d0*kf)**2) call x_pbe(kappa,mu,r2,s,u,v,exup,vxup(i)) ! spin-down r2=2.d0*rdn kf=(r2*3.d0*pi**2)**thrd s=gdn(i)/(2.d0*kf*rdn) u=g3dn(i)/((rdn**2)*(2.d0*kf)**3) v=g2dn(i)/(rdn*(2.d0*kf)**2) call x_pbe(kappa,mu,r2,s,u,v,exdn,vxdn(i)) ! average exchange energy density ex(i)=(exup*rhoup(i)+exdn*rhodn(i))/r ! correlation rs=(3.d0/(4.d0*pi*r))**thrd z=(rhoup(i)-rhodn(i))/r g=((1.d0+z)**thrd2+(1.d0-z)**thrd2)/2.d0 kf=(r*3.d0*pi**2)**thrd ks=sqrt(4.d0*kf/pi) ksg=2.d0*ks*g t=grho(i)/(ksg*r) uu=g3rho(i)/((r**2)*ksg**3) g2rho=g2up(i)+g2dn(i) vv=g2rho/(r*ksg**2) ww=(gup(i)**2-gdn(i)**2-z*grho(i)**2)/(r*r*ksg**2) call c_pbe(beta,rs,z,t,uu,vv,ww,ec(i),vcup(i),vcdn(i)) else ex(i)=0.d0 ec(i)=0.d0 vxup(i)=0.d0 vxdn(i)=0.d0 vcup(i)=0.d0 vcdn(i)=0.d0 end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/xc_am05.f900000644000000000000000000000013214760372377014015 xustar0030 mtime=1740764415.137363407 30 atime=1740764414.014357576 30 ctime=1740764415.137363407 elk-10.4.5/src/xc_am05.f900000644002504400250440000002322314760372377016541 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2004, 2005 Rickard Armiento ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: xc_am05 ! !INTERFACE: subroutine xc_am05(n,rho,grho,g2rho,g3rho,ex,ec,vx,vc) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rho : charge density (in,real(n)) ! grho : |grad rho| (in,real(n)) ! g2rho : grad^2 rho (in,real(n)) ! g3rho : (grad rho).(grad |grad rho|) (in,real(n)) ! ex : exchange energy density (out,real(n)) ! ec : correlation energy density (out,real(n)) ! vx : spin-unpolarised exchange potential (out,real(n)) ! vc : spin-unpolarised correlation potential (out,real(n)) ! !DESCRIPTION: ! Spin-unpolarised exchange-correlation potential and energy functional of ! R. Armiento and A. E. Mattsson, {\it Phys. Rev. B} {\bf 72}, 085108 (2005). ! ! !REVISION HISTORY: ! Created April 2005 (RAR); based on xc_pbe !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n),grho(n),g2rho(n),g3rho(n) real(8), intent(out) :: ex(n),ec(n),vx(n),vc(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8) r,kf,s,v,u real(8) grho_,g2rho_,g3rho_ do i=1,n r=rho(i) if (r > 1.d-12) then grho_=grho(i) g2rho_=g2rho(i) g3rho_=g3rho(i) ! exchange energy density and potential kf=(r*3.d0*pi**2)**(1.d0/3.d0) s=grho_/(2.d0*kf*r) v=g2rho_/(r*(2.d0*kf)**2) u=g3rho_/((r**2)*(2.d0*kf)**3) call xc_am05_point(r,s,u,v,ex(i),ec(i),vx(i),vc(i),1) else ex(i)=0.d0 ec(i)=0.d0 vx(i)=0.d0 vc(i)=0.d0 end if end do end subroutine !EOC !BOP ! !ROUTINE: xc_am05_point ! !INTERFACE: subroutine xc_am05_point(rho,s,u,v,ex,ec,vx,vc,pot) ! !INPUT/OUTPUT PARAMETERS: ! rho : electron density (in,real) ! s : gradient of n / (2 kF n) ! u : grad n * grad | grad n | / (n**2 (2 kF)**3) ! v : laplacian of density / (n**2 (2.d0*kf)**3) ! ex : exchange energy density (out,real) ! ec : correlation energy density (out,real) ! vx : spin-unpolarised exchange potential (out,real) ! vc : spin-unpolarised correlation potential (out,real) ! !DESCRIPTION: ! Calculate the spin-unpolarised exchange-correlation potential and energy for ! the Armiento-Mattsson 05 functional for a single point. ! ! !REVISION HISTORY: ! Created April 2005 (RAR) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rho, s, u, v integer, intent(in) :: pot real(8), intent(out) :: ex, ec, vx, vc ! constants real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: g = 0.8098d0 real(8), parameter :: a = 2.804d0 real(8), parameter :: c = 0.7168d0 ! local variables real(8) s2,exlda, vxlda, eclda, vclda, X, Xs, Xss real(8) F, Fs, Fss, Hx, Hxs, Hxss, Hc, Hcs, Hcss real(8) zb, zbs, zbss, w real(8) n0b, n0bs, n0bss real(8) ln0b, ln0bs, ln0bss real(8) zbb, zbbc, zbbs, zbbss real(8) fxb, fxbs, fxbss ! cutoff if((rho <= 1.d-16)) then ex = 0.0d0 ec = 0.0d0 vx = 0.0d0 vc = 0.0d0 return endif s2 = s**2 ! LDA correlation call xc_am05_ldapwc(rho,eclda,vclda) ! LDA exchange call xc_am05_ldax(rho,exlda,vxlda) !------------------! ! exchange ! !------------------! ! interpolation index X = 1.0d0 - a*s2/(1.0d0 + a*s2) ! Airy LAA refinement function call xc_am05_labertw(s**(3.0d0/2.0d0)/sqrt(24.0d0),w) zb = (3.0d0/2.0d0*w)**(2.0d0/3.0d0) n0b = w/(2.0d0*pi**2*s**3) ln0b = -3.0d0/(2.0d0*pi)*(3.0d0*pi**2*n0b)**(1.0d0/3.0d0) zbbc = ((4.0d0/3.0d0)**(1.0d0/3.0d0)*2.0d0*pi/3.0d0)**4 zbb = (zbbc*zb**2 + zb**4)**(1.0d0/4.0d0) Fxb = -1.0d0/(ln0b*2.0d0*zbb) F = (c*s2 + 1.0d0)/(c*s2/Fxb + 1.0d0) ! exchange refinement function Hx = X + (1.0d0 - X)*F ! exchange energy per particle, Ex = Integrate[n*ex] ex = exlda*Hx !---------------------! ! correlation ! !---------------------! ! correlation refinement function Hc = X + g*(1.0d0 - X) ! correlation energy per particle, Ec = Integrate[rho*ec] ec = eclda*Hc if (pot == 0) return !----------------------------! ! exchange potential ! !----------------------------! ! interpolation index derivatives, dX/ds Xs = -2.0d0*a*s/(1.0d0 + a*s2)**2 Xss = 2.0d0*a*(3.0d0*a*s2-1.0d0)/(1.0d0+a*s2)**3 ! airy LAA refinement function derivatives, dF/ds zbs = zb/(s + s*w) zbss = - zb*w*(5.0d0+2.0d0*w)/(2.0d0*s2*(1.0d0+w)**3) n0bs = sqrt(zb)*(-2.0d0*zb+s*zbs)/(2.0d0*pi**2*s2**2) n0bss = (16.0d0*zb**2+s**2*zbs**2+2.0d0*s*zb*(-6.0d0* & zbs+s*zbss))/(4.0d0*pi**2*s**5*sqrt(zb)) ln0bs = -(3.0d0/pi)**(1.0d0/3.0d0)*n0bs/ & (2.0d0*n0b**(2.0d0/3.0d0)) ln0bss = (2.0d0*n0bs**2-3.0d0*n0b*n0bss)/(2.0d0* & 3.0d0**(2.0d0/3.0d0)*pi**(1.0d0/3.0d0)*n0b**(5.0d0/3.0d0)) zbbs = zb*(zbbc+2*zb**2)*zbs/ & (2.0d0*(zb**2*(zbbc+zb**2))**(3.0d0/4.0d0)) zbbss = zb**2*(-zbbc*(zbbc-2.0d0*zb**2)*zbs**2+ & 2.0d0*zb*(zbbc+zb**2)*(zbbc+2.0d0*zb**2)*zbss)/ & (4.0d0*(zb**2*(zbbc+zb**2))**(7.0d0/4.0d0)) Fxbs = (zbb*ln0bs+ln0b*zbbs)/(2.0d0*ln0b**2*zbb**2) Fxbss = (-2.0d0*ln0b**2*zbbs**2+zbb**2*(-2.0d0*ln0bs**2 + & ln0b*ln0bss)+ln0b*zbb*(-2.0d0*ln0bs*zbbs+ln0b*zbbss))/ & (2.0d0*ln0b**3*zbb**3) Fs = (c*s*(2.0d0*(Fxb-1.0d0)*Fxb + s*(1.0d0+c*s2)*Fxbs))/ & (c*s2 + Fxb)**2 Fss = (c*(-2.0d0*(3.0d0*c*s2-Fxb)*(Fxb-1.0d0)*Fxb+ & 4.0d0*s*(-c*s2+Fxb+2.0d0*c*s2*Fxb)*Fxbs - & 2.0d0*s2*(1.0d0+c*s2)*Fxbs**2+s2*(1.0d0+c*s2)* & (c*s2 + Fxb)*Fxbss))/(c*s2+Fxb)**3 ! GGA refinement function derivatives, dF/ds Hxs = - (X - 1.0d0)*Fs - (F - 1.0d0)*Xs Hxss = - 2.0d0*Fs*Xs - (X - 1.0d0)*Fss - (F - 1.0d0)*Xss ! vx formula for gradient dependent functional, ! generalized form of Eq. (24) in PRB 33, 8800 (1986) vx = vxlda*(Hx - s*Hxs) + & exlda*((4.0d0/3.0d0*s-v/s)*Hxs - & (u-4.0d0/3.0d0*s**3)*(Hxss/s-Hxs/s2)) !-------------------------------! ! correlation potential ! !-------------------------------! ! correlation refinement function derivatives, dF/ds Hcs = Xs - g*Xs Hcss = Xss - g*Xss ! vc formula for gradient dependent functional, ! generalized form of Eq. (24) in Phys. Rev. B 33, 8800 (1986) vc = vclda*(Hc - s*Hcs) + & eclda*((4.0d0/3.0d0*s - v/s)*Hcs - & (u - 4.0d0/3.0d0*s**3)*(Hcss/s - Hcs/s2)) end subroutine !EOC !BOP ! !ROUTINE: xc_am05_ldax ! !INTERFACE: subroutine xc_am05_ldax(n,ex,vx) ! !INPUT/OUTPUT PARAMETERS: ! n : electron density (in,real) ! ex : exchange energy per electron (out,real) ! vx : exchange potential (out,real) ! !DESCRIPTION: ! Local density approximation exchange. ! ! !REVISION HISTORY: ! Created April 2005 (RAR) !EOP !BOC implicit none ! arguments real(8), intent(in) :: n real(8), intent(out) :: ex real(8), intent(out) :: vx ! constants real(8), parameter :: pi=3.1415926535897932385d0 vx=-(3.d0*n/pi)**(1.d0/3.d0) ex=(3.d0/4.d0)*vx end subroutine !EOC !BOP ! !ROUTINE: xc_am05_ldapwc ! !INTERFACE: subroutine xc_am05_ldapwc(n,ec,vc) ! !INPUT/OUTPUT PARAMETERS: ! n : electron density (in,real) ! ec : correlation energy per electron (out,real) ! vc : correlation potential (out,real) ! !DESCRIPTION: ! Correlation energy and potential of the Perdew-Wang parameterisation of ! the Ceperley-Alder electron gas {\it Phys. Rev. B} {\bf 45}, 13244 (1992) ! and {\it Phys. Rev. Lett.} {\bf 45}, 566 (1980). This is a clean-room ! implementation from paper. ! ! !REVISION HISTORY: ! Created April 2005 (RAR) !EOP !BOC implicit none ! arguments real(8), intent(in) :: n real(8), intent(out) :: ec real(8), intent(out) :: vc ! constants real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: a01 = 0.21370d0 real(8), parameter :: b01 = 7.5957d0 real(8), parameter :: b02 = 3.5876d0 real(8), parameter :: b03 = 1.6382d0 real(8), parameter :: b04 = 0.49294d0 ! paper actually use this: ! real(8), parameter (A0 = 0.031091d0) ! but routines now "defacto standard" was distributed using: real(8), parameter :: A0 = 0.0310907d0 ! local variables real(8) rsq real(8) Q0, Q1, Q1p, ecrs rsq = (3.0d0/(4.0d0*pi*n))**(1.0d0/6.0d0) ec = -2.0d0*A0*(1.0d0 + a01*rsq**2)* & log(1.0d0 + 1.0d0/ & (2.0d0*A0*rsq*(b01 + rsq*(b02 + rsq*(b03 + b04*rsq))))) Q0 = -2.0d0*A0*(1.0d0 + a01*rsq**2) Q1 = 2.0d0*A0*rsq*(b01 + rsq*(b02 + rsq*(b03 + b04*rsq))) Q1p = A0*(b01/rsq+2.0d0*b02+3.0d0*b03*rsq+4.0d0*b04*rsq**2) ecrs = -2.0d0*A0*a01*log(1.0d0 + 1.0d0/Q1)-Q0*Q1p/(Q1**2+Q1) vc = ec - rsq**2/3.0d0*ecrs end subroutine !EOC !BOP ! !ROUTINE: xc_am05_labertw ! !INTERFACE: subroutine xc_am05_labertw(z,val) ! !INPUT/OUTPUT PARAMETERS: ! z : function argument (in,real) ! val : value of lambert W function of z (out,real) ! !DESCRIPTION: ! Lambert $W$-function using the method of Corless, Gonnet, Hare, Jeffrey and ! Knuth, {\it Adv. Comp. Math.} {\bf 5}, 329 (1996). The approach is based ! loosely on that in GNU Octave by N. N. Schraudolph, but this implementation ! is for real values and the principal branch only. ! ! !REVISION HISTORY: ! Created April 2005 (RAR) !EOP !BOC implicit none ! arguments real(8), intent(in) :: z real(8), intent(out) :: val ! local variables real(8) e,t,p integer i ! if z too low, go with the first term of the power expansion, z if (z < 1.d-20) then val=z return end if e=exp(1.d0) ! inital guess if (abs(z+1.d0/e) > 1.45d0) then ! asymptotic expansion at 0 and Inf val=log(z) val=val-log(val) else ! series expansion about -1/e to first order val=1.d0*sqrt(2.d0*e*z+2.d0)-1.d0 end if ! find val through iteration do i=1,10 p=exp(val) t=val*p-z if (val /= -1.d0) then t=t/(p*(val+1.d0)-0.5d0*(val+2.d0)*t/(val+1.d0)) else t=0.d0 end if val=val-t if (abs(t) < (2.48d0*1.d-14)*(1.d0+abs(val))) return end do ! this should never happen! write(*,*) write(*,'("Error(xc_am05_labertw): iteration limit reached")') write(*,'(" Likely cause: improper numbers (INFs, NaNs) in density")') write(*,*) stop end subroutine !EOC elk-10.4.5/src/PaxHeaders/xc_xalpha.f900000644000000000000000000000013214760372377014530 xustar0030 mtime=1740764415.139363417 30 atime=1740764414.016357587 30 ctime=1740764415.139363417 elk-10.4.5/src/xc_xalpha.f900000644002504400250440000000244014760372377017252 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 1998-2006 ABINIT group (DCA, XG, GMR). ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: xc_xalpha ! !INTERFACE: subroutine xc_xalpha(n,rho,exc,vxc) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rho : charge density (in,real(n)) ! exc : exchange-correlation energy density (out,real(n)) ! vxc : exchange-correlation potential (out,real(n)) ! !DESCRIPTION: ! $X_{\alpha}$ approximation to the exchange-correlation potential and energy ! density. See J. C. Slater, {\it Phys. Rev.} {\bf 81}, 385 (1951). ! ! !REVISION HISTORY: ! Modified an ABINIT routine, September 2006 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n) real(8), intent(out) :: exc(n),vxc(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: alpha=1.d0 real(8) r,efac,rs,rsm1,vfac vfac=(1.5d0/pi)**(2.d0/3.d0) efac=0.75d0*vfac ! loop over density points do i=1,n r=rho(i) if (r > 1.d-12) then rs=(3.d0/(4.d0*pi*r))**(1.d0/3.d0) rsm1=1.0d0/rs ! compute energy density exc(i)=-alpha*efac*rsm1 ! compute potential vxc(i)=-alpha*vfac*rsm1 end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/xc_wc06.f900000644000000000000000000000013214760372377014032 xustar0030 mtime=1740764415.140363422 30 atime=1740764414.018357597 30 ctime=1740764415.140363422 elk-10.4.5/src/xc_wc06.f900000644002504400250440000000242514760372377016557 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 Zhigang Wu and R. E. Cohen. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine xc_wc06(n,rho,grho,g2rho,g3rho,ex,ec,vx,vc) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n),grho(n),g2rho(n),g3rho(n) real(8), intent(out) :: ex(n),ec(n),vx(n),vc(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: thrd=1.d0/3.d0 ! default PBE beta real(8), parameter :: beta=0.06672455060314922d0 real(8) r,grho_,g2rho_,g3rho_ real(8) kf,s,u,v,rs,z,g real(8) ks,ksg,t,uu,vv,ww do i=1,n r=rho(i) if (r > 1.d-12) then grho_=grho(i) g2rho_=g2rho(i) g3rho_=g3rho(i) kf=(r*3.d0*pi**2)**thrd s=grho_/(2.d0*kf*r) u=g3rho_/((r**2)*(2.d0*kf)**3) v=g2rho_/(r*(2.d0*kf)**2) ! Wu-Cohen exchange call x_wc06(r,s,u,v,ex(i),vx(i)) ! Perdew-Burke-Ernzerhof correlation rs=(3.d0/(4.d0*pi*r))**thrd z=0.d0 g=1.d0 ks=sqrt(4.d0*kf/pi) ksg=2.d0*ks*g t=grho_/(ksg*r) uu=g3rho_/((r**2)*ksg**3) vv=g2rho_/(r*ksg**2) ww=0.d0 call c_pbe(beta,rs,z,t,uu,vv,ww,ec(i),vc(i),vc(i)) else ex(i)=0.d0 ec(i)=0.d0 vx(i)=0.d0 vc(i)=0.d0 end if end do end subroutine elk-10.4.5/src/PaxHeaders/x_wc06.f900000644000000000000000000000013214760372377013667 xustar0030 mtime=1740764415.141363427 30 atime=1740764414.020357607 30 ctime=1740764415.141363427 elk-10.4.5/src/x_wc06.f900000644002504400250440000000221314760372377016407 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2006 Zhigang Wu and R. E. Cohen. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. elemental subroutine x_wc06(rho,s,u,v,ex,vx) implicit none ! arguments real(8), intent(in) :: rho,s,u,v real(8), intent(out) :: ex,vx ! local variables real(8), parameter :: ax=-0.7385587663820224059d0 real(8), parameter :: mu=0.2195149727645171d0 real(8), parameter :: kappa=0.804d0 real(8), parameter :: b=10.d0/81.d0 real(8), parameter :: c=0.00793746933516d0 real(8), parameter :: thrd=1.d0/3.d0 real(8), parameter :: thrd4=4.d0/3.d0 real(8) dmu,exu real(8) s2,s4,es2,x,p0,fxwc real(8) fs,fss,t0,t1,t2,t3 ! lda exchange energy density exu=ax*rho**thrd s2=s**2 s4=s2**2 es2=exp(-s2) t0=1.d0+c*s4 dmu=mu-b x=b*s2+dmu*s2*es2+log(t0) p0=1.d0+x/kappa ! WC enhancement factor fxwc=1.d0+kappa-kappa/p0 ! exchange energy density ex=exu*fxwc t1=b+dmu*(1.d0-s2)*es2+2.d0*c*s2/t0 t2=dmu*s*(s2-2.d0)*es2+2.d0*c/t0-4.d0*(c**2)*s4/(t0**2) t3=1.d0/(p0**2) fs=2.d0*t1*t3 fss=t3*(4.d0*t2-8.d0*s*(t1**2)/(kappa*p0)) ! exchange potential vx=exu*(thrd4*fxwc-(u-thrd4*s2*s)*fss-v*fs) end subroutine elk-10.4.5/src/PaxHeaders/x_pbe.f900000644000000000000000000000013214760372377013656 xustar0030 mtime=1740764415.142363432 30 atime=1740764414.022357618 30 ctime=1740764415.142363432 elk-10.4.5/src/x_pbe.f900000644002504400250440000000125714760372377016405 0ustar00dewhurstdewhurst00000000000000 ! This routine is based on code written by K. Burke. elemental subroutine x_pbe(kappa,mu,rho,s,u,v,ex,vx) implicit none ! arguments real(8), intent(in) :: kappa,mu real(8), intent(in) :: rho,s,u,v real(8), intent(out) :: ex,vx ! local variables real(8), parameter :: ax=-0.7385587663820224058d0 real(8), parameter :: thrd=1.d0/3.d0 real(8), parameter :: thrd4=4.d0/3.d0 real(8) ul,exu,s2,p0 real(8) fxpbe,fs,fss ul=mu/kappa ! LDA exchange energy density exu=ax*rho**thrd ! PBE enhancement factor s2=s**2 p0=1.d0+ul*s2 fxpbe=1.d0+kappa-kappa/p0 ex=exu*fxpbe fs=2.d0*kappa*ul/(p0*p0) fss=-4.d0*ul*s*fs/p0 ! exchange potential vx=exu*(thrd4*fxpbe-(u-thrd4*s2*s)*fss-v*fs) end subroutine elk-10.4.5/src/PaxHeaders/c_pbe.f900000644000000000000000000000013214760372377013631 xustar0030 mtime=1740764415.144363443 30 atime=1740764414.023357623 30 ctime=1740764415.144363443 elk-10.4.5/src/c_pbe.f900000644002504400250440000000516414760372377016361 0ustar00dewhurstdewhurst00000000000000 ! This routine is based on code written by K. Burke. subroutine c_pbe(beta,rs,z,t,uu,vv,ww,ec,vcup,vcdn) implicit none ! arguments real(8), intent(in) :: beta,rs,z,t,uu,vv,ww real(8), intent(out) :: ec,vcup,vcdn ! local variables real(8), parameter :: thrd=1.d0/3.d0 real(8), parameter :: thrdm=-thrd real(8), parameter :: thrd2=2.d0*thrd real(8), parameter :: thrd4=4.d0*thrd real(8), parameter :: sixthm=thrdm/2.d0 real(8), parameter :: gam=0.5198420997897463295d0 real(8), parameter :: fzz=8.d0/(9.d0*gam) real(8), parameter :: gamma=0.0310906908696548950d0 real(8), parameter :: eta=1.d-12 real(8) rtrs,eu,eurs,ep,eprs,alfm,alfrsm,z4,f real(8) ecrs,fz,ecz,comm,g,g3,pon,b,b2,t2,t4 real(8) q4,q5,g4,t6,rsthrd,gz,fac,bg,bec,q8,q9 real(8) hb,hrs,fact0,fact1,hbt,hrst,hz,ht,hzt real(8) fact2,fact3,htt,pref,fact5,h,dvcup,dvcdn real(8) delt delt=beta/gamma rtrs=sqrt(rs) call c_pbe_gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0,0.49294d0, & rtrs,eu,eurs) call c_pbe_gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0,0.62517d0, & rtrs,ep,eprs) call c_pbe_gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0,0.49671d0, & rtrs,alfm,alfrsm) z4=z**4 f=((1.d0+z)**thrd4+(1.d0-z)**thrd4-2.d0)/gam ! local contribution to correlation energy density ec=eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz ecrs=eurs*(1.d0-f*z4)+eprs*f*z4-alfrsm*f*(1.d0-z4)/fzz fz=thrd4*((1.d0+z)**thrd-(1.d0-z)**thrd)/gam ecz=4.d0*(z**3)*f*(ep-eu+alfm/fzz)+fz*(z4*ep-z4*eu-(1.d0-z4)*alfm/fzz) comm=ec-rs*ecrs/3.d0-z*ecz ! local contribution to correlation potential vcup=comm+ecz vcdn=comm-ecz g=((1.d0+z)**thrd2+(1.d0-z)**thrd2)/2.d0 g3=g**3 pon=-ec/(g3*gamma) b=delt/(exp(pon)-1.d0) b2=b*b t2=t*t t4=t2*t2 q4=1.d0+b*t2 q5=1.d0+b*t2+b2*t4 ! gradient correction to energy density h=g3*(beta/delt)*log(1.d0+delt*q4*t2/q5) g4=g3*g t6=t4*t2 rsthrd=rs/3.d0 gz=(((1.d0+z)**2+eta)**sixthm-((1.d0-z)**2+eta)**sixthm)/3.d0 fac=delt/b+1.d0 bg=-3.d0*b2*ec*fac/(beta*g4) bec=b2*fac/(beta*g3) q8=q5*q5+delt*q4*q5*t2 q9=1.d0+2.d0*b*t2 hb=-beta*g3*b*t6*(2.d0+b*t2)/q8 hrs=-rsthrd*hb*bec*ecrs fact0=2.d0*delt-6.d0*b fact1=q5*q9+q4*q9*q9 hbt=2.d0*beta*g3*t4*((q4*q5*fact0-delt*fact1)/q8)/q8 hrst=rsthrd*t2*hbt*bec*ecrs hz=3.d0*gz*h/g+hb*(bg*gz+bec*ecz) ht=2.d0*beta*g3*q9/q8 hzt=3.d0*gz*ht/g+hbt*(bg*gz+bec*ecz) fact2=q4*q5+b*t2*(q4*q9+q5) fact3=2.d0*b*q5*q9+delt*fact2 htt=4.d0*beta*g3*t*(2.d0*b/q8-(q9*fact3/q8)/q8) comm=h+hrs+hrst+t2*ht/6.d0+7.d0*t2*t*htt/6.d0 pref=hz-gz*t2*ht/g fact5=gz*(2.d0*ht+t*htt)/g comm=comm-pref*z-uu*htt-vv*ht-ww*(hzt-fact5) ! gradient correction to potential dvcup=comm+pref dvcdn=comm-pref ! add gradient corrections ec=ec+h vcup=vcup+dvcup vcdn=vcdn+dvcdn end subroutine elk-10.4.5/src/PaxHeaders/c_pbe_gcor.f900000644000000000000000000000013214760372377014643 xustar0030 mtime=1740764415.145363448 30 atime=1740764414.025357633 30 ctime=1740764415.145363448 elk-10.4.5/src/c_pbe_gcor.f900000644002504400250440000000073314760372377017370 0ustar00dewhurstdewhurst00000000000000 ! This routine is based on code written by K. Burke. elemental subroutine c_pbe_gcor(a,a1,b1,b2,b3,b4,rtrs,gg,ggrs) implicit none ! arguments real(8), intent(in) :: a,a1,b1,b2,b3,b4,rtrs real(8), intent(out) :: gg,ggrs ! local variables real(8) q0,q1,q2,q3 q0=-2.d0*a*(1.d0+a1*rtrs*rtrs) q1=2.d0*a*rtrs*(b1+rtrs*(b2+rtrs*(b3+b4*rtrs))) q2=log(1.d0+1.d0/q1) gg=q0*q2 q3=a*(b1/rtrs+2.d0*b2+rtrs*(3.d0*b3+4.d0*b4*rtrs)) ggrs=-2.d0*a*a1*q2-q0*q3/(q1*(1.d0+q1)) end subroutine elk-10.4.5/src/PaxHeaders/xc_vbh.f900000644000000000000000000000013214760372377014032 xustar0030 mtime=1740764415.146363453 30 atime=1740764414.027357644 30 ctime=1740764415.146363453 elk-10.4.5/src/xc_vbh.f900000644002504400250440000000620114760372377016553 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 F. Cricchio, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: xc_vbh ! !INTERFACE: subroutine xc_vbh(n,rhoup,rhodn,ex,ec,vxup,vxdn,vcup,vcdn) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rhoup : spin-up charge density (in,real(n)) ! rhodn : spin-down charge density (in,real(n)) ! ex : exchange energy density (out,real(n)) ! ec : correlation energy density (out,real(n)) ! vxup : spin-up exchange potential (out,real(n)) ! vxdn : spin-down exchange potential (out,real(n)) ! vcup : spin-up correlation potential (out,real(n)) ! vcdn : spin-down correlation potential (out,real(n)) ! !DESCRIPTION: ! Spin-polarised exchange-correlation potential and energy functional of ! von Barth and Hedin: {\it J. Phys. C} {\bf 5}, 1629 (1972). Note that the ! implementation is in Rydbergs in order to follow the paper step by step, at ! the end the potential and energy are converted to Hartree. ! ! !REVISION HISTORY: ! Created September 2007 (F. Cricchio) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rhoup(n),rhodn(n) real(8), intent(out) :: ex(n),ec(n) real(8), intent(out) :: vxup(n),vxdn(n) real(8), intent(out) :: vcup(n),vcdn(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: cp=0.0504d0 real(8), parameter :: cf=0.0254d0 real(8), parameter :: rp=30.d0 real(8), parameter :: rf=75.d0 real(8) alpha0,eps0_x,a,gamma real(8) rup,rdn,r,rs,x,zf,zp real(8) fx,fp,ff,epsp_x,mup_x real(8) epsp_c,epsf_c,mup_c,muf_c,vc,tau_c alpha0=(4.d0/(9.d0*pi))**(1.d0/3.d0) eps0_x=(3.d0/2.d0)/(pi*alpha0) a=2.d0**(-1.d0/3.d0) gamma=(4.d0/3.d0)*a/(1.d0-a) do i=1,n rup=rhoup(i); rdn=rhodn(i) ! total density r=rup+rdn if ((rup >= 0.d0).and.(rdn >= 0.d0).and.(r > 1.d-12)) then ! Wigner-Seitz radius in atomic units (a0=1) rs=(3.d0/(4.d0*pi*r))**(1.d0/3.d0) x=rup/r fx=(1.d0/(1.d0-a))*(x**(4.d0/3.d0)+(1.d0-x)**(4.d0/3.d0)-a) epsp_x=-eps0_x/rs mup_x=(4.d0/3.d0)*epsp_x ! exchange energy ex(i)=epsp_x+(1.d0/gamma)*mup_x*fx zp=rs/rp fp=(1.d0+zp**3)*log(1.d0+1.d0/zp)+0.5d0*zp-zp**2-1.d0/3.d0 zf=rs/rf ff=(1.d0+zf**3)*log(1.d0+1.d0/zf)+0.5d0*zf-zf**2-1.d0/3.d0 epsp_c=-cp*fp epsf_c=-cf*ff vc=gamma*(epsf_c-epsp_c) ! correlation energy ec(i)=epsp_c+(1.d0/gamma)*vc*fx mup_c=-cp*log(1.d0+rp/rs) muf_c=-cf*log(1.d0+rf/rs) tau_c=muf_c-mup_c-(4.d0/3.d0)*(epsf_c-epsp_c) ! exchange potential vxup(i)=mup_x*(2.d0*x)**(1.d0/3.d0) vxdn(i)=mup_x*(2.d0*(1.d0-x))**(1.d0/3.d0) ! correlation potential vcup(i)=vc*(2.d0*x)**(1.d0/3.d0)+mup_c-vc+tau_c*fx vcdn(i)=vc*(2.d0*(1.d0-x))**(1.d0/3.d0)+mup_c-vc+tau_c*fx ! convert from Rybergs to Hartree ex(i)=0.5d0*ex(i) ec(i)=0.5d0*ec(i) vxup(i)=0.5d0*vxup(i) vxdn(i)=0.5d0*vxdn(i) vcup(i)=0.5d0*vcup(i) vcdn(i)=0.5d0*vcdn(i) else ex(i)=0.d0 ec(i)=0.d0 vxup(i)=0.d0 vxdn(i)=0.d0 vcup(i)=0.d0 vcdn(i)=0.d0 end if end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/fxc_pwca.f900000644000000000000000000000013214760372377014353 xustar0030 mtime=1740764415.148363464 30 atime=1740764414.029357654 30 ctime=1740764415.148363464 elk-10.4.5/src/fxc_pwca.f900000644002504400250440000001251014760372377017074 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine fxc_pwca(n,rhoup,rhodn,fxcuu,fxcud,fxcdd) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rhoup(n) real(8), intent(in) :: rhodn(n) real(8), intent(out) :: fxcuu(n) real(8), intent(out) :: fxcud(n) real(8), intent(out) :: fxcdd(n) ! local variables integer i real(8), parameter :: pi=3.1415926535897932385d0 real(8), parameter :: thrd=1.d0/3.d0, thrd4=4.d0/3.d0 real(8), parameter :: d2f0=1.709921d0 real(8), parameter :: a(3)=[ 0.0310907d0, 0.01554535d0, 0.0168869d0 ] real(8), parameter :: a1(3)=[ 0.21370d0, 0.20548d0, 0.11125d0 ] real(8), parameter :: b1(3)=[ 7.5957d0, 14.1189d0, 10.357d0 ] real(8), parameter :: b2(3)=[ 3.5876d0, 6.1977d0, 3.6231d0 ] real(8), parameter :: b3(3)=[ 1.6382d0, 3.3662d0, 0.88026d0 ] real(8), parameter :: b4(3)=[ 0.49294d0, 0.62517d0, 0.49671d0 ] real(8) p1,p2,p3,rup,rdn,r,ri,ri2,ri3 real(8) rs,rs2,rs12,rs32,rsi,rs12i,rs32i real(8) mz,z,z2,z3,z4,fz,dfz,d2fz real(8) drs,d2rs,dzu,d2zu,dzd,d2zd,d2zud real(8) ders,d2ers,dez,d2ez,d2ersz real(8) deu,d2eu,ded,d2ed,d2eud,ex real(8) ec0,dec0,d2ec0,ec1,dec1,d2ec1 real(8) ac,dac,d2ac,a2,dt1,d2t1,dt2,d2t2 real(8) t1,t2,t3,t4,t5,t6,t7,t8 if (n < 1) then write(*,*) write(*,'("Error(fxc_pwca): n < 1 : ",I8)') n write(*,*) stop end if ! prefactors t1=3.d0/(4.d0*pi) p1=t1**thrd p2=t1*(9.d0*pi/4.d0)**thrd p3=1.d0/(2.d0**thrd4-2.d0) do i=1,n rup=rhoup(i); rdn=rhodn(i) ! total density r=rup+rdn if ((rup < 0.d0).or.(rdn < 0.d0).or.(r < 1.d-20)) then fxcuu(i)=0.d0 fxcud(i)=0.d0 fxcdd(i)=0.d0 cycle end if ri=1.d0/r ri2=ri**2 ri3=ri2*ri rs=p1*ri**thrd rs2=rs**2 rs12=sqrt(rs) rs32=rs12*rs rsi=1.d0/rs rs12i=1.d0/rs12 rs32i=1.d0/rs32 mz=rup-rdn z=mz/r z2=z**2 z3=z2*z z4=z3*z ! drs/drup = drs/drdn = drs/drho drs=-thrd*rs*ri ! d2rs/drup^2 = d^2rs/drn^2 = d^2rs/drho^2 d2rs=-thrd4*drs*ri ! dz/drup, dz/drdn t1=mz*ri2 dzu=ri-t1 dzd=-ri-t1 ! d^2z/drup^2, d^2z/drdn^2, d^2z/drup*drdn t1=2.d0*mz*ri3 t2=2.d0*ri2 d2zu=t1-t2 d2zd=t1+t2 d2zud=t1 !------------------! ! exchange ! !------------------! t1=-p2*rsi/2.d0 t2=1.d0+z t3=1.d0-z t4=t2**thrd4 t5=t3**thrd4 t6=t4+t5 ! exchange energy density ex=t1*t6 ! dex/drs ders=-ex*rsi ! d^2ex/drs^2 d2ers=-2.d0*ders*rsi ! f(z) fz=p3*(t6-2.d0) ! dex/dz t4=t4/t2 t5=t5/t3 t6=t4-t5 t7=thrd4*t6 dez=t1*t7 ! df/dz dfz=p3*t7 ! d^2ex/dz^2 t4=t4/t2 t5=t5/t3 t6=t4+t5 t7=thrd4*thrd*t6 d2ez=t1*t7 ! d^2f/dz^2 d2fz=p3*t7 ! d^2ex/drs*dz d2ersz=-dez*rsi ! dex/drup, dex/drdn t1=ders*drs deu=t1+dez*dzu ded=t1+dez*dzd ! d^2ex/drup^2 t1=d2ers*drs t2=d2ersz*drs t3=ders*d2rs t4=(t1+d2ersz*dzu)*drs+t3 t5=t2+d2ez*dzu d2eu=t4+t5*dzu+dez*d2zu ! d^2ex/drdn^2 d2ed=(t1+d2ersz*dzd)*drs+t3+(t2+d2ez*dzd)*dzd+dez*d2zd ! d^2ex/drup*drdn d2eud=t4+t5*dzd+dez*d2zud ! calculate fxc fxcuu(i)=2.d0*deu+r*d2eu fxcud(i)=deu+ded+r*d2eud fxcdd(i)=2.d0*ded+r*d2ed !---------------------! ! correlation ! !---------------------! ! ec(rs,0) a2=2.d0*a(1) t1=a2*(b1(1)*rs12+b2(1)*rs+b3(1)*rs32+b4(1)*rs2) dt1=a2*(0.5d0*b1(1)*rs12i+b2(1)+1.5d0*b3(1)*rs12+2.d0*b4(1)*rs) d2t1=a2*(-0.25d0*b1(1)*rs32i+0.75d0*b3(1)*rs12i+2.d0*b4(1)) t3=1.d0/t1 t4=t3**2 t2=1.d0+t3 dt2=-dt1*t4 d2t2=t4*(2.d0*t3*dt1**2-d2t1) t3=1.d0/t2 t4=1.d0+a1(1)*rs t5=log(t2) ec0=-a2*t4*t5 dec0=-a2*(a1(1)*t5+t4*t3*dt2) d2ec0=-a2*(2.d0*a1(1)*t3*dt2+t4*t3*(d2t2-t3*dt2**2)) ! ec(rs,1) a2=2.d0*a(2) t1=a2*(b1(2)*rs12+b2(2)*rs+b3(2)*rs32+b4(2)*rs2) dt1=a2*(0.5d0*b1(2)*rs12i+b2(2)+1.5d0*b3(2)*rs12+2.d0*b4(2)*rs) d2t1=a2*(-0.25d0*b1(2)*rs32i+0.75d0*b3(2)*rs12i+2.d0*b4(2)) t3=1.d0/t1 t4=t3**2 t2=1.d0+t3 dt2=-dt1*t4 d2t2=t4*(2.d0*t3*dt1**2-d2t1) t3=1.d0/t2 t4=1.d0+a1(2)*rs t5=log(t2) ec1=-a2*t4*t5 dec1=-a2*(a1(2)*t5+t4*t3*dt2) d2ec1=-a2*(2.d0*a1(2)*t3*dt2+t4*t3*(d2t2-t3*dt2**2)) ! ac(rs) a2=2.d0*a(3) t1=a2*(b1(3)*rs12+b2(3)*rs+b3(3)*rs32+b4(3)*rs2) dt1=a2*(0.5d0*b1(3)*rs12i+b2(3)+1.5d0*b3(3)*rs12+2.d0*b4(3)*rs) d2t1=a2*(-0.25d0*b1(3)*rs32i+0.75d0*b3(3)*rs12i+2.d0*b4(3)) t3=1.d0/t1 t4=t3**2 t2=1.d0+t3 dt2=-dt1*t4 d2t2=t4*(2.d0*t3*dt1**2-d2t1) t3=1.d0/t2 t4=1.d0+a1(3)*rs t5=log(t2) ac=a2*t4*t5 dac=a2*(a1(3)*t5+t4*t3*dt2) d2ac=a2*(2.d0*a1(3)*t3*dt2+t4*t3*(d2t2-t3*dt2**2)) ! correlation energy density derivatives t1=1.d0-z4 t2=(fz/d2f0)*t1 t3=ec1-ec0 t4=fz*z4 ! dec/drs t5=dec1-dec0 ders=dec0+dac*t2+t5*t4 ! d^2ec/drs^2 t6=d2ec1-d2ec0 d2ers=d2ec0+d2ac*t2+t6*t4 ! dec/dz t4=ac/d2f0 t6=4.d0*fz*z3 t7=dfz*t1-t6 t8=dfz*z4+t6 dez=t4*t7+t3*t8 ! d^2ec/drs*dz d2ersz=(dac/d2f0)*t7+t5*t8 ! d^2ec/dz^2 t7=8.d0*dfz*z3 t8=12.d0*fz*z2 d2ez=t4*(d2fz*t1-t7-t8)+t3*(d2fz*z4+t7+t8) ! dec/drup, dec/drdn t1=ders*drs deu=t1+dez*dzu ded=t1+dez*dzd ! d^2ec/drup^2 t1=d2ers*drs t2=d2ersz*drs t3=ders*d2rs t4=(t1+d2ersz*dzu)*drs+t3 t5=t2+d2ez*dzu d2eu=t4+t5*dzu+dez*d2zu ! d^2ec/drdn^2 d2ed=(t1+d2ersz*dzd)*drs+t3+(t2+d2ez*dzd)*dzd+dez*d2zd ! d^2ec/drup*drdn d2eud=t4+t5*dzd+dez*d2zud ! calculate fxc fxcuu(i)=fxcuu(i)+2.d0*deu+r*d2eu fxcud(i)=fxcud(i)+deu+ded+r*d2eud fxcdd(i)=fxcdd(i)+2.d0*ded+r*d2ed end do end subroutine elk-10.4.5/src/PaxHeaders/k_tf.f900000644000000000000000000000013214760372377013504 xustar0030 mtime=1740764415.149363469 30 atime=1740764414.030357659 30 ctime=1740764415.149363469 elk-10.4.5/src/k_tf.f900000644002504400250440000000064514760372377016233 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine k_tf(n,rho,dtdr) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n) real(8), intent(out) :: dtdr(n) ! local variables integer i do i=1,n call k_tf1(rho(i),dtdr(i)) end do end subroutine elk-10.4.5/src/PaxHeaders/k_tf_sp.f900000644000000000000000000000013114760372377014205 xustar0030 mtime=1740764415.150363474 29 atime=1740764414.03235767 30 ctime=1740764415.150363474 elk-10.4.5/src/k_tf_sp.f900000644002504400250440000000101114760372377016721 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine k_tf_sp(n,rhoup,rhodn,dtdru,dtdrd) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rhoup(n),rhodn(n) real(8), intent(out) :: dtdru(n),dtdrd(n) ! local variables integer i do i=1,n call k_tf1(2.d0*rhoup(i),dtdru(i)) end do do i=1,n call k_tf1(2.d0*rhodn(i),dtdrd(i)) end do end subroutine elk-10.4.5/src/PaxHeaders/k_tf1.f900000644000000000000000000000013114760372377013564 xustar0030 mtime=1740764415.151363479 29 atime=1740764414.03435768 30 ctime=1740764415.151363479 elk-10.4.5/src/k_tf1.f900000644002504400250440000000107614760372377016313 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. elemental subroutine k_tf1(rho,dtdr) implicit none ! arguments real(8), intent(in) :: rho real(8), intent(out) :: dtdr ! local variables real(8), parameter :: pi=3.1415926535897932385d0 ! Thomas-Fermi coefficient real(8), parameter :: ctf=(3.d0/10.d0)*(3.d0*pi**2)**(2.d0/3.d0) if (rho < 1.d-20) then dtdr=0.d0 return end if dtdr=ctf*(5.d0/3.d0)*rho**(2.d0/3.d0) end subroutine elk-10.4.5/src/PaxHeaders/k_tfsc.f900000644000000000000000000000013014760372377014030 xustar0029 mtime=1740764415.15336349 30 atime=1740764414.036357691 29 ctime=1740764415.15336349 elk-10.4.5/src/k_tfsc.f900000644002504400250440000000065314760372377016560 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine k_tfsc(n,rho,tau,dtdr) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n),tau(n) real(8), intent(out) :: dtdr(n) ! local variables integer i do i=1,n call k_tfsc1(rho(i),tau(i),dtdr(i)) end do end subroutine elk-10.4.5/src/PaxHeaders/k_tfsc_sp.f900000644000000000000000000000013214760372377014534 xustar0030 mtime=1740764415.154363495 30 atime=1740764414.037357696 30 ctime=1740764415.154363495 elk-10.4.5/src/k_tfsc_sp.f900000644002504400250440000000107114760372377017255 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine k_tfsc_sp(n,rhoup,rhodn,tauup,taudn,dtdru,dtdrd) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rhoup(n),rhodn(n),tauup(n),taudn(n) real(8), intent(out) :: dtdru(n),dtdrd(n) ! local variables integer i do i=1,n call k_tfsc1(2.d0*rhoup(i),2.d0*tauup(i),dtdru(i)) end do do i=1,n call k_tfsc1(2.d0*rhodn(i),2.d0*taudn(i),dtdrd(i)) end do end subroutine elk-10.4.5/src/PaxHeaders/k_tfsc1.f900000644000000000000000000000012614760372377014116 xustar0028 mtime=1740764415.1553635 30 atime=1740764414.039357706 28 ctime=1740764415.1553635 elk-10.4.5/src/k_tfsc1.f900000644002504400250440000000127514760372377016642 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. elemental subroutine k_tfsc1(rho,tau,dtdr) implicit none ! arguments real(8), intent(in) :: rho,tau real(8), intent(out) :: dtdr ! local variables real(8), parameter :: pi=3.1415926535897932385d0 ! Thomas-Fermi coefficient real(8), parameter :: ctf=(3.d0/10.d0)*(3.d0*pi**2)**(2.d0/3.d0) real(8) ttf if (rho < 1.d-20) then dtdr=0.d0 return end if ! Thomas-Fermi τ ttf=ctf*rho**(5.d0/3.d0) ! δτ(r')/δρ(r) scaled by the ratio of the exact τ to the TF τ dtdr=(tau/ttf)*ctf*(5.d0/3.d0)*rho**(2.d0/3.d0) end subroutine elk-10.4.5/src/PaxHeaders/k_tfvw.f900000644000000000000000000000013014760372377014057 xustar0029 mtime=1740764415.15736351 30 atime=1740764414.041357717 29 ctime=1740764415.15736351 elk-10.4.5/src/k_tfvw.f900000644002504400250440000000206014760372377016601 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: k_tfvw ! !INTERFACE: subroutine k_tfvw(n,rho,grho2,dtdr,dtdgr2) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rho : spin-unpolarised charge density (in,real(n)) ! grho2 : |grad rho|^2 (in,real(n)) ! dtdr : dtau/drho (out,real(n)) ! dtdgr2 : dtau/d|grad rho|^2 (out,real(n)) ! !DESCRIPTION: ! Calculates the derivatives $\partial\tau/\partial\rho$ and ! $\partial\tau/\partial|\nabla\rho|^2$ of the gradient expansion of the ! kinetic energy density $\tau$ for a set of points. See {\tt k\_tfvw1}. ! ! !REVISION HISTORY: ! Created December 2021 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n),grho2(n) real(8), intent(out) :: dtdr(n),dtdgr2(n) ! local variables integer i do i=1,n call k_tfvw1(rho(i),grho2(i),dtdr(i),dtdgr2(i)) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/k_tfvw_sp.f900000644000000000000000000000013214760372377014563 xustar0030 mtime=1740764415.158363516 30 atime=1740764414.043357727 30 ctime=1740764415.158363516 elk-10.4.5/src/k_tfvw_sp.f900000644002504400250440000000434514760372377017313 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: k_tfvw_sp ! !INTERFACE: subroutine k_tfvw_sp(n,rhoup,rhodn,gup2,gdn2,dtdru,dtdrd,dtdgu2,dtdgd2) ! !INPUT/OUTPUT PARAMETERS: ! n : number of density points (in,integer) ! rhoup : spin-up charge density (in,real(n)) ! rhodn : spin-down charge density (in,real(n)) ! gup2 : |grad rhoup|^2 (in,real(n)) ! gdn2 : |grad rhodn|^2 (in,real(n)) ! dtdru : dtauup/drhoup (out,real(n)) ! dtdrd : dtaudn/drhodn (out,real(n)) ! dtdgu2 : dtauup/d(|grad rhoup|^2) (out,real(n)) ! dtdgu2 : dtaudn/d(|grad rhodn|^2) (out,real(n)) ! !DESCRIPTION: ! Calculates the derivatives of the spin-polarised kinetic energy density ! $\partial\tau^{\uparrow}/\partial\rho^{\uparrow}$, ! $\partial\tau^{\downarrow}/\partial\rho^{\downarrow}$, ! $\partial\tau^{\uparrow}/\partial|\nabla\rho^{\uparrow}|^2$ and ! $\partial\tau^{\downarrow}/\partial|\nabla\rho^{\downarrow}|^2$. ! This is done by noting the relation for the kinetic energy functional ! [G. L. Oliver and J. P. Perdew, {\it Phys. Rev. A} ! {\bf 20}, 397 (1979)] ! $$ T[\rho^{\uparrow},\rho^{\downarrow}]=\tfrac{1}{2}T[2\rho^{\uparrow}] ! +\tfrac{1}{2}T[2\rho^{\downarrow}] $$ ! and taking, for example, ! $$ \tau^{\uparrow}(\rho^{\uparrow},|\nabla\rho^{\uparrow}|^2) ! =\tfrac{1}{2}\tau(2\rho^{\uparrow},4|\nabla\rho^{\uparrow}|^2), $$ ! where the gradient expansion of the unpolarised kinetic energy density is ! used for $\tau$. See the routines {\tt k\_tfvw1}, {\tt ggamt\_4}, ! {\tt ggair\_4}, {\tt potxcmt}, and {\tt potxcir}. ! ! !REVISION HISTORY: ! Created December 2021 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rhoup(n),rhodn(n) real(8), intent(in) :: gup2(n),gdn2(n) real(8), intent(out) :: dtdru(n),dtdrd(n) real(8), intent(out) :: dtdgu2(n),dtdgd2(n) ! local variables integer i do i=1,n call k_tfvw1(2.d0*rhoup(i),4.d0*gup2(i),dtdru(i),dtdgu2(i)) dtdgu2(i)=2.d0*dtdgu2(i) end do do i=1,n call k_tfvw1(2.d0*rhodn(i),4.d0*gdn2(i),dtdrd(i),dtdgd2(i)) dtdgd2(i)=2.d0*dtdgd2(i) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/k_tfvw1.f900000644000000000000000000000013214760372377014142 xustar0030 mtime=1740764415.159363521 30 atime=1740764414.045357737 30 ctime=1740764415.159363521 elk-10.4.5/src/k_tfvw1.f900000644002504400250440000000262114760372377016665 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: k_tfvw1 ! !INTERFACE: elemental subroutine k_tfvw1(rho,grho2,dtdr,dtdgr2) ! !INPUT/OUTPUT PARAMETERS: ! rho : spin-unpolarised charge density (in,real) ! grho2 : |grad rho|^2 (in,real) ! dtdr : dtau/drho (out,real) ! dtdgr2 : dtau/d(|grad rho|^2) (out,real) ! !DESCRIPTION: ! Calculates the derivatives $\partial\tau/\partial\rho$ and ! $\partial\tau/\partial|\nabla\rho|^2$ of the gradient expansion of ! the kinetic energy density $\tau$. This includes the Thomas-Fermi and ! von Weizsacker terms: ! $$ \tau=\frac{3}{10}(3\pi^2)^{2/3}\rho^{5/3} ! +\frac{1}{72}\frac{|\nabla\rho|^2}{\rho}. $$ ! ! !REVISION HISTORY: ! Created December 2021 (JKD) !EOP !BOC implicit none ! arguments real(8), intent(in) :: rho,grho2 real(8), intent(out) :: dtdr,dtdgr2 ! local variables real(8), parameter :: pi=3.1415926535897932385d0 ! Thomas-Fermi coefficient real(8), parameter :: ctf=(3.d0/10.d0)*(3.d0*pi**2)**(2.d0/3.d0) ! von Weizsacker coefficient real(8), parameter :: cvw=1.d0/72.d0 real(8) ri,t1,t2 if ((rho < 1.d-20).or.(grho2 < 0.d0)) then dtdr=0.d0 dtdgr2=0.d0 return end if ri=1.d0/rho t1=ctf*(5.d0/3.d0)*rho**(2.d0/3.d0) t2=cvw*ri dtdr=t1-t2*grho2*ri dtdgr2=t2 end subroutine !EOC elk-10.4.5/src/PaxHeaders/k_vwlb.f900000644000000000000000000000013214760372377014045 xustar0030 mtime=1740764415.160363526 30 atime=1740764414.047357748 30 ctime=1740764415.160363526 elk-10.4.5/src/k_vwlb.f900000644002504400250440000000102014760372377016560 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine k_vwlb(n,rho,grho2,tau) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: rho(n),grho2(n) real(8), intent(inout) :: tau(n) ! local variables integer i real(8) t1 ! enforce the von Weizsacker lower bound do i=1,n t1=(1.d0/8.d0)*grho2(i)/rho(i) if (tau(i) < t1) tau(i)=t1 end do end subroutine elk-10.4.5/src/PaxHeaders/gendmatmt.f900000644000000000000000000000013214760372377014541 xustar0030 mtime=1740764415.162363536 30 atime=1740764414.049357758 30 ctime=1740764415.162363536 elk-10.4.5/src/gendmatmt.f900000644002504400250440000000116614760372377017267 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendmatmt use modmain use moddftu implicit none ! generate the density matrix in each muffin-tin call gendmat(.false.,.false.,0,lmaxdm,lmmaxdm,dmatmt) ! initialise with symmetry-breaking tensor moments if (ftmtype < 0) then dmftm(:,:,:,:,:)=dmftm(:,:,:,:,:)*reducebf dmatmt(:,:,:,:,:)=dmatmt(:,:,:,:,:)+dmftm(:,:,:,:,:) end if ! symmetrise the density matrix call symdmat(lmaxdm,lmmaxdm,dmatmt) end subroutine elk-10.4.5/src/PaxHeaders/genveedu.f900000644000000000000000000000013214760372377014363 xustar0030 mtime=1740764415.163363542 30 atime=1740764414.051357769 30 ctime=1740764415.163363542 elk-10.4.5/src/genveedu.f900000644002504400250440000000317114760372377017107 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genveedu ! !INTERFACE: subroutine genveedu(idu,u,j,vee) ! !USES: use modmain use moddftu ! !INPUT/OUTPUT PARAMETERS: ! idu : DFT+U entry (in,integer) ! u : parameter U (out,real) ! j : parameter J (out,real) ! vee : Coulomb matrix elements (out,real(-lmaxdm:lmaxdm,-lmaxdm:lmaxdm, ! -lmaxdm:lmaxdm,-lmaxdm:lmaxdm)) ! !DESCRIPTION: ! Calculates the Coulomb matrix elements used in DFT+U calculations. See ! {\it Phys. Rev. B} {\bf 52}, 5467 (1995). ! ! !REVISION HISTORY: ! Created November 2007 (FC,JKD,FB,LN) ! Modified July 2009 (FC) !EOP !BOC implicit none ! arguments integer, intent(in) :: idu real(8), intent(out) :: u,j real(8), intent(out) :: vee(-lmaxdm:lmaxdm,-lmaxdm:lmaxdm,-lmaxdm:lmaxdm, & -lmaxdm:lmaxdm) ! local variables integer l,m1,m2,m3,m4,k,q real(8) sm1,sm2,t1 ! automatic arrays real(8) :: f(0:2*lmaxdm) ! external functions real(8), external :: gaunt l=isldu(2,idu) ! calculate Slater integrals call genfdu(idu,u,j,f) do m1=-l,l do m2=-l,l do m3=-l,l do m4=-l,l sm1=0.d0 do k=0,2*l,2 sm2=0.d0 do q=-k,k t1=gaunt(l,k,l,m1,q,m2)*gaunt(l,k,l,m3,-q,m4) if (mod(q,2) == 0) then sm2=sm2+t1 else sm2=sm2-t1 end if end do sm1=sm1+f(k)*sm2/dble(2*k+1) end do vee(m1,m3,m2,m4)=fourpi*sm1 end do end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/tm2todm.f900000644000000000000000000000013214760372377014147 xustar0030 mtime=1740764415.164363547 30 atime=1740764414.053357779 30 ctime=1740764415.164363547 elk-10.4.5/src/tm2todm.f900000644002504400250440000000722614760372377016700 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: tm2todm ! !INTERFACE: subroutine tm2todm(l,k,p,ld,wkp,dm) ! !INPUT/OUTPUT PARAMETERS: ! l : angular momentum quantum number (in,integer) ! k : angular momentum tensor moment label (in,integer) ! p : spin tensor moment label (in,integer) ! ld : leading dimension (in,integer) ! wkp : 2-index tensor moment components (in,real(-ld:ld,-1:1)) ! dm : real density matrix (out,real(ld,2,ld,2)) ! !DESCRIPTION: ! Calculates the real density matrix ! $$ D=\sum_{y=-p}^p\sum_{x=-k}^k w_{xy}^{kp}\,\Gamma_{xy}^{kp} $$ ! from the real 2-index coefficients $w_{xy}^{kp}$ and the uncoupled tensor ! moment matrices given by ! $$ \Gamma_{xy}^{kp}(m_1\sigma_1,m_2\sigma_2)= ! (-1)^{l-m_2+s-\sigma_2}\sqrt{(2k+1)(2p+1)} ! \begin{pmatrix} l & k & l \\ -m_2 & x & m_1 \end{pmatrix} ! \begin{pmatrix} s & p & s \\ -\sigma_2 & y & \sigma_1 \end{pmatrix}, $$ ! where $l$ is the angular momentum quantum number, $s=\frac{1}{2}$ and the ! irreducible representations are labeled by $k\in\{0,\ldots,2l\}$ and ! $p\in\{0,1\}$. The variables $x\in\{-k,\ldots, k\}$ and $y\in\{-1,0,1\}$ ! index the components in the array {\tt wkp}. These matrices are real and ! orthonormal in the sense ! $$ \tr\big(\Gamma_{xy}^{kp}\Gamma_{x'y'}^{k'p'}\big)= ! \delta_{kk'}\delta_{pp'}\delta_{xx'}\delta_{yy'}. $$ ! For a detailed derivation see {\it Phys. Rev. B} {\bf 80}, 035121 (2009) and ! {\it J. Phys.: Condens. Matter} {\bf 7}, 9947 (1995). See also the routine ! {\tt tm3todm}. ! ! !REVISION HISTORY: ! Created 2007 (Francesco Cricchio and Lars Nordstrom) ! Changed normalisation and decoupled loops, January 2022 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: l,k,p,ld real(8), intent(in) :: wkp(-ld:ld,-1:1) real(8), intent(out) :: dm(ld,2,ld,2) ! local variables integer ispn,jspn integer m1,m2,n,x,y integer lm0,lm1,lm2 real(8) t0,t1 ! automatic arrays real(8) dlm(2*l+1,2*l+1,-k:k),dsp(2,2,-p:p) ! external functions real(8), external :: wigner3j,wigner3jf if (l < 0) then write(*,*) write(*,'("Error(tm2todm): l < 0 : ",I8)') l write(*,*) stop end if if (k < 0) then write(*,*) write(*,'("Error(tm2todm): k < 0 : ",I8)') k write(*,*) stop end if if (k > 2*l) then write(*,*) write(*,'("Error(tm2todm): k > 2*l : ",2I8)') k,2*l write(*,*) stop end if if ((p < 0).or.(p > 1)) then write(*,*) write(*,'("Error(tm2todm): p should be 0 or 1 : ",I8)') p write(*,*) stop end if ! calculate the angular momentum matrices t0=sqrt(dble(2*k+1)) do x=-k,k dlm(:,:,x)=0.d0 lm2=0 do m2=-l,l lm2=lm2+1 if (mod(l-m2,2) == 0) then t1=t0 else t1=-t0 end if lm1=0 do m1=-l,l lm1=lm1+1 dlm(lm1,lm2,x)=t1*wigner3j(l,k,l,-m2,x,m1) end do end do end do ! calculate the spin matrices t0=sqrt(dble(2*p+1)) do y=-p,p dsp(:,:,y)=0.d0 do jspn=1,2 if (jspn == 1) then t1=t0 else t1=-t0 end if do ispn=1,2 dsp(ispn,jspn,y)=t1*wigner3jf(1,2*p,1,2*jspn-3,2*y,3-2*ispn) end do end do end do ! determine the full matrix from the Kronecker product of dlm and dsp dm(:,:,:,:)=0.d0 lm0=l**2 n=2*l+1 do y=-p,p do x=-k,k t1=wkp(x,y) if (abs(t1) < 1.d-8) cycle do jspn=1,2 do lm2=1,n do ispn=1,2 do lm1=1,n dm(lm0+lm1,ispn,lm0+lm2,jspn)=dm(lm0+lm1,ispn,lm0+lm2,jspn) & +t1*dlm(lm1,lm2,x)*dsp(ispn,jspn,y) end do end do end do end do end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/tm3todm.f900000644000000000000000000000013214760372377014150 xustar0030 mtime=1740764415.165363552 30 atime=1740764414.055357789 30 ctime=1740764415.165363552 elk-10.4.5/src/tm3todm.f900000644002504400250440000001120714760372377016673 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: tm3todm ! !INTERFACE: subroutine tm3todm(l,k,p,r,ld,wkpr,dm) ! !INPUT/OUTPUT PARAMETERS: ! l : angular momentum quantum number (in,integer) ! k : k-index of tensor moment (in,integer) ! p : p-index of tensor moment (in,integer) ! r : r-index of tensor moment (in,integer) ! ld : leading dimension (in,integer) ! wkpr : 3-index tensor moment components (in,real(-ld:ld)) ! dm : complex Hermitian density matrix (out,complex(ld,2,ld,2)) ! !DESCRIPTION: ! The 3-index coupled tensor moment matrices are given by ! $$ \Gamma_t^{kpr}= ! \sqrt{2r+1}\sum_{x=-k}^k\sum_{y=-p}^p ! \begin{pmatrix} k & r & p \\ -x & t & -y \end{pmatrix} ! \Gamma_{xy}^{kp}, $$ ! where the irreducible representations are labeled by $k\in\{0,\ldots,2l\}$, ! $p\in\{0,1\}$, $r\in\{|k-p|,\ldots,k+p\}$ and $\Gamma_{xy}^{kp}$ are the ! uncoupled tensor moments (note that the phase $(-1)^{x+y}$ in the original ! formula has been removed because of the Wigner $3j$ condition $x+y=t$). The ! coupled tensor moment matrices are real and orthonormal in the sense ! $$ \tr\big(\Gamma_t^{kpr}\Gamma_{t'}^{k'p'r'}\big)= ! \delta_{kk'}\delta_{pp'}\delta_{rr'}\delta_{tt'}. $$ ! It can also be shown that the matrices are complete, thus any general ! complex matrix $D$ of dimension $2(2l+1)$ can be expanded as ! $$ D=\sum_{k=0}^{2l}\sum_{p=0}^1\sum_{r=|k-p|}^{k+p}\sum_{t=-r}^r ! z_t^{kpr}\Gamma_t^{kpr} $$ ! where $z_t^{kpr}$ are complex numbers. Likewise, any real matrix can be ! expanded in real tensor moments $w_t^{kpr}$. Using the the symmetry ! properties of the Wigner $3j$-symbols, one can show that the transpose ! $$ \big(\Gamma_t^{kpr}\big)^t=(-1)^{k+p+r+t}\,\Gamma_{-t}^{kpr} $$ ! and thus both the symmetric and antisymmetric parts of $\Gamma_t^{kpr}$ ! transform under rotation within the same irreducible representation. ! Consequently, any complex Hermitian matrix $D$ can be written as ! $$ D=\sum_{k,p,r,t} w_t^{kpr}\big[(\Gamma_t^{kpr})_{\rm S} ! +i(\Gamma_t^{kpr})_{\rm A}\big], $$ ! where the subscripts S and A refer to the symmetric and antisymmetric parts ! of the matrix, respectively. This routine generates the Hermitian density ! matrix $D$ as described above from the real tensor moments $w_t^{kpr}$. For ! a detailed derivation see {\it Phys. Rev. B} {\bf 80}, 035121 (2009) and ! {\it J. Phys.: Condens. Matter} {\bf 7}, 9947 (1995). See also the routines ! {\tt tm2todm} and {\tt tm3rtoz}. ! ! !REVISION HISTORY: ! Created 2007 (Francesco Cricchio and Lars Nordstrom) ! Changed normalisation, made the moments real and the matrix Hermitian, ! January 2022 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: l,k,p,r,ld real(8), intent(in) :: wkpr(-ld:ld) complex(8), intent(out) :: dm(ld,2,ld,2) ! local variables integer x,y,t real(8) t0,t1 ! automatic arrays real(8) wkp(-ld:ld,-1:1),dmr(ld,2,ld,2) ! external functions real(8), external :: wigner3j if (l < 0) then write(*,*) write(*,'("Error(tm3todm): l < 0 : ",I8)') l write(*,*) stop end if if (k < 0) then write(*,*) write(*,'("Error(tm3todm): k < 0 : ",I8)') k write(*,*) stop end if if (k > 2*l) then write(*,*) write(*,'("Error(tm3todm): k > 2*l : ",2I8)') k,2*l write(*,*) stop end if if ((p < 0).or.(p > 1)) then write(*,*) write(*,'("Error(tm3todm): p should be 0 or 1 : ",I8)') p write(*,*) stop end if if (r < abs(k-p)) then write(*,*) write(*,'("Error(tm3todm): r < |k-p| : ",2I8)') r,abs(k-p) write(*,*) stop end if if (r > (k+p)) then write(*,*) write(*,'("Error(tm3todm): r > k+p : ",2I8)') r,k+p write(*,*) stop end if ! compute 2-index tensor moment from 3-index tensor moment wkp(:,:)=0.d0 t0=sqrt(dble(2*r+1)) do t=-r,r t1=wkpr(t) if (abs(t1) < 1.d-8) cycle t1=t0*t1 do x=-k,k do y=-p,p wkp(x,y)=wkp(x,y)+t1*wigner3j(k,r,p,-x,t,-y) end do end do end do ! compute the real matrix from the 2-index tensor moment call tm2todm(l,k,p,ld,wkp,dmr) ! convert to complex Hermitian matrix call dmrtoz(ld*2,dmr,dm) return contains pure subroutine dmrtoz(n,dmr,dm) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: dmr(n,n) complex(8), intent(out) :: dm(n,n) ! local variables integer i,j real(8) a,b do j=1,n do i=1,j-1 ! symmetric part a=0.5d0*(dmr(i,j)+dmr(j,i)) ! antisymmetric part b=0.5d0*(dmr(i,j)-dmr(j,i)) dm(i,j)=cmplx(a,b,8) dm(j,i)=cmplx(a,-b,8) end do dm(j,j)=dmr(j,j) end do end subroutine end subroutine !EOC elk-10.4.5/src/PaxHeaders/dmtotm3.f900000644000000000000000000000013014760372377014146 xustar0030 mtime=1740764415.167363562 28 atime=1740764414.0573578 30 ctime=1740764415.167363562 elk-10.4.5/src/dmtotm3.f900000644002504400250440000000425214760372377016675 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: dmtotm3 ! !INTERFACE: subroutine dmtotm3(l,k,p,r,ld,dm,wkpr) ! !INPUT/OUTPUT PARAMETERS: ! l : angular momentum (in,integer) ! k : k-index of tensor moment (in,integer) ! p : p-index of tensor moment (in,integer) ! r : r-index of tensor moment (in,integer) ! ld : leading dimension (in,integer) ! dm : density matrix (in,complex(ld,2,ld,2)) ! wkpr : 3-index spherical tensor moments (out,real(-ld:ld)) ! !DESCRIPTION: ! Determines the 3-index spherical tensor moments of a density matrix $D$ with ! $$ w_t^{kpr}=\tr\big(\Gamma_t^{kpr}D\big). $$ ! This exploits the orthonormality of the $\Gamma_t^{kpr}$ matrices. See the ! routines {\tt tm2todm} and {\tt tm3todm} for more details. ! ! !REVISION HISTORY: ! Created April 2008 (F. Cricchio and L. Nordstrom) ! Modified, January 2014 (JKD) ! Changed to real tensor moments, December 2021 (JKD) !EOP !BOC implicit none integer, intent(in) :: l,k,p,r,ld complex(8), intent(in) :: dm(ld,2,ld,2) real(8), intent(out) :: wkpr(-ld:ld) ! local variables integer n,t ! automatic arrays real(8) w(-ld:ld) complex(8) gamma(ld,2,ld,2) ! external functions real(8), external :: trzhmm if (l < 0) then write(*,*) write(*,'("Error(dmtotm3): l < 0 : ",I8)') l write(*,*) stop end if if (k < 0) then write(*,*) write(*,'("Error(dmtotm3): k < 0 : ",I8)') k write(*,*) stop end if if (k > 2*l) then write(*,*) write(*,'("Error(dmtotm3): k > 2*l : ",2I8)') k,2*l write(*,*) stop end if if ((p < 0).or.(p > 1)) then write(*,*) write(*,'("Error(dmtotm3): p should be 0 or 1 : ",I8)') p write(*,*) stop end if if (r < abs(k-p)) then write(*,*) write(*,'("Error(dmtotm3): r < |k-p| : ",2I8)') r,abs(k-p) write(*,*) stop end if if (r > (k+p)) then write(*,*) write(*,'("Error(dmtotm3): r > k+p : ",2I8)') r,k+p write(*,*) stop end if n=ld*2 wkpr(:)=0.d0 do t=-r,r w(:)=0.d0 w(t)=1.d0 call tm3todm(l,k,p,r,ld,w,gamma) wkpr(t)=trzhmm(n,gamma,dm) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/writedftu.f900000644000000000000000000000013114760372377014575 xustar0030 mtime=1740764415.168363567 29 atime=1740764414.05935781 30 ctime=1740764415.168363567 elk-10.4.5/src/writedftu.f900000644002504400250440000000421614760372377017323 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. subroutine writedftu use modmain use moddftu implicit none ! local variables integer ispn,jspn,idu integer is,ia,ias integer k,l,ll,m1,m2,lm1,lm2 if (dftu == 0) return ! machine readable density matrix file open(50,file='DMATMT'//trim(filext),form='FORMATTED',action='WRITE') do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) ll=l*(l+1)+1 do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,*) write(50,'(3I4," : species, atom, l")') is,ia,l do ispn=1,nspinor do jspn=1,nspinor write(50,*) write(50,'(2I4," : ispn, jspn; m1, m2, dmatmt below")') ispn,jspn do m1=-l,l lm1=ll+m1 do m2=-l,l lm2=ll+m2 write(50,'(2I6," ",2G18.10)') m1,m2,dmatmt(lm1,ispn,lm2,jspn,ias) end do end do end do end do end do end do close(50) ! machine readable potential matrix file open(50,file='VMATMT'//trim(filext),form='FORMATTED',action='WRITE') do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) ll=l*(l+1)+1 do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,*) write(50,'(3I4," : species, atom, l")') is,ia,l do ispn=1,nspinor do jspn=1,nspinor write(50,*) write(50,'(2I4," : ispn, jspn; m1, m2, vmatmt below")') ispn,jspn do m1=-l,l lm1=ll+m1 do m2=-l,l lm2=ll+m2 write(50,'(2I6," ",2G18.10)') m1,m2,vmatmt(lm1,ispn,lm2,jspn,ias) end do end do end do end do end do end do close(50) ! Slater parameters open(50,file='FDU'//trim(filext),form='FORMATTED',action='WRITE') do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) write(50,*) write(50,'(2I4," : species, l")') is,l do k=0,2*l,2 write(50,'(G18.10," : F^(",I1,")")') fdu(k,idu),k end do write(50,'(G18.10," : U")') ujdu(1,idu) write(50,'(G18.10," : J")') ujdu(2,idu) if (inpdftu >= 4) write(50,'(G18.10," : screening length λ")') lamdu(idu) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/sbesseli.f900000644000000000000000000000013214760372377014372 xustar0030 mtime=1740764415.169363573 30 atime=1740764414.060357815 30 ctime=1740764415.169363573 elk-10.4.5/src/sbesseli.f900000644002504400250440000000524714760372377017124 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: sbesseli ! !INTERFACE: subroutine sbesseli(lmax,x,jl) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum order of Bessel function (in,integer) ! x : real argument (in,real) ! jl : array of returned values (out,real(0:lmax)) ! !DESCRIPTION: ! Computes spherical Bessel functions with imaginary argument, ! $\tilde{j}_l(x)\equiv i^lj_l(ix)$, for real $x$ and ! $l=0\ldots l_{\rm max}$. The recurrence relation ! $$ \tilde{j}_{l+1}(x)=\frac{2l+1}{x}\tilde{j}_l(x)+\tilde{j}_{l-1}(x) $$ ! is used either downwards for $x<2\,l_{\rm max}$ or upwards for ! $x\ge 2\,l_{\rm max}$. The starting values are $\tilde{j}_0(x)=\sinh(x)/x$ ! and $\tilde{j}_1(x)=(\tilde{j}_0(x)-\cosh(x))/x$. The asymptotic form ! $$ \tilde{j}_l(x)\approx\frac{(-x)^l}{(2l+1)!!} $$ ! is used for $x\ll 1$. ! ! !REVISION HISTORY: ! Created April 2008 from sbessel routine (Lars Nordstrom) ! Fixed accuracy issue and changed name, September 2021 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax real(8), intent(in) :: x real(8), intent(out) :: jl(0:lmax) ! local variables integer l,lst real(8), parameter :: rsc=1.d150,rsci=1.d0/rsc real(8) xi,j0,j1,t1 if ((lmax < 0).or.(lmax > 20)) then write(*,*) write(*,'("Error(sbesseli): lmax out of range : ",I8)') lmax write(*,*) stop end if if ((x < 0.d0).or.(x > 1.d8)) then write(*,*) write(*,'("Error(sbesseli): x out of range : ",G18.10)') x write(*,*) stop end if ! treat x << 1 if (x < 1.d-8) then jl(0)=1.d0 t1=1.d0 do l=1,lmax t1=-t1*x/dble(2*l+1) jl(l)=t1 end do return end if if (lmax == 0) then jl(0)=sinh(x)/x return end if xi=1.d0/x if (x < 2*lmax) then ! for x < 2*lmax recurse down j1=1.d0 j0=0.d0 ! starting value for l above lmax lst=lmax+lmax/2+12 do l=lst,lmax+1,-1 t1=j0-(2*l+1)*j1*xi j0=j1 j1=t1 ! check for overflow if (abs(j1) > rsc) then ! rescale t1=t1*rsci j0=j0*rsci j1=j1*rsci end if end do do l=lmax,0,-1 t1=j0-(2*l+1)*j1*xi j0=j1 j1=t1 ! check for overflow if (abs(j1) > rsc) then ! rescale t1=t1*rsci j0=j0*rsci j1=j1*rsci jl(l+1:lmax)=jl(l+1:lmax)*rsci end if jl(l)=j0 end do ! rescaling constant t1=sinh(x)/(x*j0) jl(0:lmax)=t1*jl(0:lmax) else ! for x >= 2*lmax recurse up jl(0)=sinh(x)*xi jl(1)=(jl(0)-cosh(x))*xi if (lmax == 1) return j0=jl(0) j1=jl(1) do l=2,lmax t1=(2*l-1)*j1*xi+j0 j0=j1 j1=t1 jl(l)=j1 end do end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/shankeli.f900000644000000000000000000000013214760372377014357 xustar0030 mtime=1740764415.170363578 30 atime=1740764414.062357825 30 ctime=1740764415.170363578 elk-10.4.5/src/shankeli.f900000644002504400250440000000351514760372377017105 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: shankeli ! !INTERFACE: subroutine shankeli(lmax,x,hl) ! !INPUT/OUTPUT PARAMETERS: ! lmax : maximum order of Hankel function (in,integer) ! x : real argument (in,real) ! hl : array of returned values (out,real(0:lmax)) ! !DESCRIPTION: ! Computes the spherical Hankel function of the first kind with imaginary ! argument, $\tilde{h}_l(x)=i^lh_l(ix)$, for real $x$ and ! $l=0\ldots l_{\rm max}$. The recurrence relation ! $$ \tilde{h}_{l+1}(x)=\frac{2l+1}{x}\tilde{h}_l(x)+\tilde{h}_{l-1}(x) $$ ! is used upwards. The starting values there are ! $\tilde{h}_0(x)=-e^{-x}/x$ and $\tilde{h}_1(x)=\tilde{h}_0(x)(1+1/x)$. ! For $x\ll 1$ we use the asymptotic form ! $$ \tilde{h}_l(x)\approx\frac{-(2l-1)!!}{(-x)^{l+1}}. $$ ! ! !REVISION HISTORY: ! Created April 2008 from sbessel routine (Lars Nordstrom) ! Changed name, September 2021 (JKD) !EOP !BOC implicit none ! arguments integer, intent(in) :: lmax real(8), intent(in) :: x real(8), intent(out) :: hl(0:lmax) ! local variables integer l real(8) xi,h0,h1,t1 if ((lmax < 0).or.(lmax > 50)) then write(*,*) write(*,'("Error(shankeli): lmax out of range : ",I8)') lmax write(*,*) stop end if if ((x <= 0.d0).or.(x > 1.d8)) then write(*,*) write(*,'("Error(shankeli): x out of range : ",G18.10)') x write(*,*) stop end if xi=1.d0/x hl(0)=-xi*exp(-x) if (lmax == 0) return ! treat x << 1 if (x < 1.d-8) then t1=-xi do l=1,lmax t1=t1*xi*dble(2*l-1) hl(l)=t1 end do return end if ! recurse up hl(1)=hl(0)*(1.d0+xi) if (lmax == 1) return h0=hl(0) h1=hl(1) do l=2,lmax t1=(2*l-1)*h1*xi+h0 h0=h1 h1=t1 hl(l)=h1 end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/genfdu.f900000644000000000000000000000013214760372377014031 xustar0030 mtime=1740764415.172363588 30 atime=1740764414.064357836 30 ctime=1740764415.172363588 elk-10.4.5/src/genfdu.f900000644002504400250440000001136614760372377016562 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genfdu ! !INTERFACE: subroutine genfdu(idu,u,j,f) ! !USES: use moddftu use modmpi ! !INPUT/OUTPUT PARAMETERS: ! idu : DFT+U entry (in,integer) ! u : parameter U (inout,real) ! j : parameter J (inout,real) ! f : Slater parameters (inout,real) ! !DESCRIPTION: ! Calculate the Slater parameters for DFT+$U$ calculation with different ! approaches, see {\it Phys. Rev. B} {\bf 80}, 035121 (2009). The relations ! among Slater and Racah parameters are from E. U. Condon and G. H. Shortley, ! {\it The Theory of Atomic Spectra}, The University Press, Cambridge (1935). ! ! !REVISION HISTORY: ! Created July 2008 (Francesco Cricchio) !EOP !BOC implicit none ! arguments integer, intent(in) :: idu real(8), intent(inout) :: u,j real(8), intent(inout) :: f(0:2*lmaxdm) ! local variables integer is,l,k,q real(8) ufix,r1,r2 real(8) a(3,3),v1(3),v2(3) ! automatic arrays real(8) e(0:lmaxdm) ! external functions real(8), external :: fyukawa,fyukawa0 is=isldu(1,idu) l=isldu(2,idu) if (l > 3) return ! load input parameters to calculate Slater integrals u=ujdu(1,idu) j=ujdu(2,idu) f(:)=fdu(:,idu) e(:)=edu(:,idu) if (inpdftu < 4) then ! F(0) = U for any l-shell if (inpdftu == 1) f(0)=u select case(l) case(0) ! s electrons only f(0)=u if (inpdftu == 3) then f(0)=e(0) u=f(0) end if case(1) ! p electrons if (inpdftu == 1) then ! F(2) = 5.0 * J f(2)=5.d0*j else if (inpdftu == 3) then ! F(0) = E(0) + J= E(0) + 5/3 * E(1) f(0)=e(0)+(5.d0/3.d0)*e(1) ! F(2) = 5 * J = 25/3 * E1, Eq. 101 f(2)=(25.d0/3.d0)*e(1) end if case(2) ! d electrons if (inpdftu == 1) then ! r1 = F(4)/F(2), see PRB 52, R5467 (1995) r1=0.625d0 f(2)=(14.d0*j)/(1.d0+r1) f(4)=f(2)*r1 else if (inpdftu == 3) then ! copy Racah parameters v1(1:3)=e(0:2) ! transformation matrix from Racah to Slater parameters ! obtained from inversion of Eq. 110-112, LN Notes 29-12-08 a(1,1)=1.d0 a(1,2)=1.4d0 a(1,3)=0.d0 a(2,1)=0.d0 a(2,2)=0.1428571428571428d0 a(2,3)=1.285714285714286d0 a(3,1)=0.d0 a(3,2)=2.8571428571428571d-2 a(3,3)=-0.1428571428571428d0 ! multiply transformation matrix by Racah parameters call r3mv(a,v1,v2) ! Slater parameters, Eq. 104-105, LN Notes 29-12-08 f(0)=v2(1) f(2)=49.d0*v2(2) f(4)=441.d0*v2(3) end if case(3) ! f electrons if (inpdftu == 1) then ! r2 = F(6)/F(2), r1 = F(4)/F(2), see PRB 50, 16861 (1994) r1=451.d0/675.d0 r2=1001.d0/2025.d0 f(2)=6435.d0*j/(286.d0+195.d0*r1+250.d0*r2) f(4)=f(2)*r1 f(6)=f(2)*r2 else if (inpdftu == 3) then ! F(0) = E(0) + 9/7 * E(1) , Eq. 119, LN Notes 29-12-08 f(0)=e(0)+(9.d0/7.d0)*e(1) ! copy Racah parameters v1(1:3)=e(1:3) ! transformation matrix from Racah to Slater parameters ! obtained from inversion of Eq. 120-122, LN Notes 29-12-08 a(1,1)=2.3809523809523808d-2 a(1,2)=3.404761904761904d0 a(1,3)=0.2619047619047619d0 a(2,1)=1.2987012987012984d-2 a(2,2)=-1.688311688311688d0 a(2,3)=5.1948051948051951d-2 a(3,1)=2.1645021645021645d-3 a(3,2)=7.5757575757575760d-2 a(3,3)=-1.5151515151515152d-2 ! multiply transformation matrix by Racah parameters call r3mv(a,v1,v2) ! Slater parameters, Eq. 115-117, LN Notes 29-12-08 f(2)=225.d0*v2(1) f(4)=1089.d0*v2(2) f(6)=(184041.d0/25.d0)*v2(3) end if end select else if (inpdftu >= 4) then ! define energies for Slater parameters call engyfdu(idu) ! calculate radial functions for Slater parameters call genfdufr(idu) if (inpdftu == 5) then ufix=udufix(idu) ! calculate the screening length λ corresponding to udufix ! lamdu0 is in/out and is initialized to 0 in init0 call findlambda(is,l,ufix,lamdu0(idu),lamdu(idu)) end if do q=0,l k=2*q if (lamdu(idu) < 1.d-2) then ! unscreened Slater parameters f(k)=fyukawa0(is,l,k) else ! screened Slater parameters f(k)=fyukawa(is,l,k,lamdu(idu)) end if end do end if ! calculate U and J from Slater integrals if (inpdftu /= 1) then u=f(0) select case(l) case(0) j=0.d0 case(1) ! J = 1/5 * F(2) j=(1.d0/5.d0)*f(2) case(2) ! J = 1/14 * ( F(2) + F(4) ), Eq. 106, LN Notes 29-12-08 j=(1.d0/14.d0)*(f(2)+f(4)) case(3) ! J= 2/45 * F(2) + 1/33 * F(4) + 50/1287 * F(6), Eq. 118, LN Notes 29-12-08 j=(2.d0/45.d0)*f(2)+(1.d0/33.d0)*f(4)+(50.d0/1287.d0)*f(6) end select end if ! save calculated parameters ! (except Racah parameters that are provided only as input) ujdu(1,idu)=u ujdu(2,idu)=j fdu(:,idu)=f(:) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genfdufr.f900000644000000000000000000000013214760372377014361 xustar0030 mtime=1740764415.173363594 30 atime=1740764414.065357841 30 ctime=1740764415.173363594 elk-10.4.5/src/genfdufr.f900000644002504400250440000000307214760372377017105 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genfdufr ! !INTERFACE: subroutine genfdufr(idu) ! !USES: use modmain use moddftu ! !INPUT/OUTPUT PARAMETERS: ! idu : DFT+U entry (in,integer) ! !DESCRIPTION: ! Generates the radial functions used to calculate the Slater integrals ! through a Yukawa potential. ! ! !REVISION HISTORY: ! Created April 2008 from genapwfr (Francesco Cricchio) !EOP !BOC implicit none integer, intent(in) :: idu ! local variables integer is,ia,ias integer nr,nri,ir,nn,l real(8) t1 ! automatic arrays real(8) vr(nrmtmax),fr(nrmtmax) real(8) p0(nrmtmax),p1(nrmtmax),q0(nrmtmax),q1(nrmtmax) is=isldu(1,idu) l=isldu(2,idu) nr=nrmt(is) nri=nrmti(is) do ia=1,natoms(is) ias=idxas(ia,is) call rfmtlm(1,nr,nri,vsmt(:,ias),vr) vr(1:nr)=vr(1:nr)*y00 ! integrate the radial Schrodinger equation call rschrodint(solsc,l,efdu(l,ias),nr,rlmt(:,1,is),vr,nn,p0,p1,q0,q1) ! normalise radial functions fr(1:nr)=p0(1:nr)**2 t1=dot_product(wrmt(1:nr,is),fr(1:nr)) if (t1 < 1.d-20) then write(*,*) write(*,'("Error(genfdufr): degenerate radial functions")') write(*,'(" for species ",I4)') is write(*,'(" atom ",I4)') ia write(*,'(" and angular momentum ",I4)') l write(*,*) stop end if t1=1.d0/sqrt(abs(t1)) p0(1:nr)=t1*p0(1:nr) ! divide by r and store in global array do ir=1,nr fdufr(ir,l,ias)=p0(ir)/rsp(ir,is) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/engyfdu.f900000644000000000000000000000013214760372377014222 xustar0030 mtime=1740764415.174363599 30 atime=1740764414.067357852 30 ctime=1740764415.174363599 elk-10.4.5/src/engyfdu.f900000644002504400250440000000306014760372377016743 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio, L. Nordstrom and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: engyfdu ! !INTERFACE: subroutine engyfdu(idu) ! !USES: use modmain use moddftu use modmpi ! !INPUT/OUTPUT PARAMETERS: ! idu : DFT+U entry (in,integer) ! !DESCRIPTION: ! Calculates the energies of radial functions to be used to calculate the ! Slater integrals. By convention those energies are chosen to be the ones at ! the center of the band. ! ! !REVISION HISTORY: ! Created April 2008 (F. Cricchio) !EOP !BOC implicit none integer, intent(in) :: idu ! local variables integer is,ia,ja,ias,jas integer nr,nri,nnf,l logical fnd ! automatic arrays real(8) vr(nrmtmax) nnf=0 is=isldu(1,idu) l=isldu(2,idu) nr=nrmt(is) nri=nrmti(is) do ia=1,natoms(is) ! perform calculation for only the first equivalent atom if (.not.tfeqat(ia,is)) cycle ias=idxas(ia,is) call rfmtlm(1,nr,nri,vsmt(:,ias),vr) vr(1:nr)=vr(1:nr)*y00 ! find the center of the band starting from -0.5 Ha efdu(l,ias)=-0.5d0 call findband(solsc,l,nrmt(is),rsp(1,is),vr,epsband,demaxbnd,efdu(l,ias),fnd) if (.not.fnd) nnf=nnf+1 ! copy to equivalent atoms do ja=1,natoms(is) if (eqatoms(ia,ja,is).and.(ia /= ja)) then jas=idxas(ja,is) efdu(l,jas)=efdu(l,ias) end if end do ! end loops over atoms and species end do if (mp_mpi.and.(nnf > 0)) then write(*,*) write(*,'("Warning(engyfdu): could not find ",I3," energies")') nnf end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/findlambda.f900000644000000000000000000000013214760372377014642 xustar0030 mtime=1740764415.175363604 30 atime=1740764414.069357862 30 ctime=1740764415.175363604 elk-10.4.5/src/findlambda.f900000644002504400250440000000700714760372377017370 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: findlambda ! !INTERFACE: subroutine findlambda(is,l,ufix,lambda0,lambda) use modmpi ! !INPUT/OUTPUT PARAMETERS: ! is : species type (in,integer) ! l : angular momentum (in,integer) ! ufix : fixed U (in,integer) ! lambda0 : starting value for screening length (inout,real) ! lambda : screening length corresponding to fixed U (out,real) ! !DESCRIPTION: ! Find the screening length corresponding to a fixed value of $U$ by using the ! half-interval method in the first few steps and then the more efficient ! secant method. For $U=0$ the code automatically sets the screening length to ! ${\rm lambdamax}=50$. This value is enough to get $F^{(k)}\sim 10^{-3}$ ! corresponding to $U\sim 0$ (that perfectly mimics a bare DFT calculation). ! ! !REVISION HISTORY: ! Created July 2009 (Francesco Cricchio) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,l real(8), intent(in) :: ufix real(8), intent(inout) :: lambda0 real(8), intent(out) :: lambda ! local variables ! max iterations in secant algorithm integer, parameter :: maxit=100 integer it,nit ! if ufix < umin, assume lambda=lambdamax real(8), parameter :: umin=1.d-4 ! if lambda < lambdamin, perform unscreened calculation real(8), parameter :: lambdamin=1.d-2 ! max value of lambda ! lambdamax=50 is enough to get F^(k)~1.d-3 corresponding to U~0 real(8), parameter :: lambdamax=50.d0 ! initial step for lambda real(8), parameter :: dl0=0.5d0 real(8) f,fp,lambdap,dl,tol ! external functions real(8), external :: fyukawa,fyukawa0 ! small U limit if (ufix < umin) then lambda=lambdamax if (mp_mpi) write(*,'("Info(findlambda): lambda set to lambdamax : ",& &G18.10)') lambdamax return end if ! first perform a search of lambda with half-interval method and low accuracy ! initialize values and search upward from lambda0 lambda=lambda0 dl=dl0 fp=1.d0 tol=1.d-1 nit=0 do it=1,maxit if (lambda < lambdamin) then ! unscreened Slater parameters f=fyukawa0(is,l,0)-ufix else ! screened Slater parameters f=fyukawa(is,l,0,lambda)-ufix end if if ((f*fp) < 0) dl=-0.5d0*dl lambdap=lambda lambda=lambda+dl fp=f nit=nit+1 if (abs(f) < tol) goto 10 end do 10 continue ! use the found value of lambda to continue the search with secant algorithm and ! higher accuracy tol=1.d-8 ! calculate F^(0)-ufix at lambdap value if (lambdap < lambdamin) then ! unscreened Slater parameters fp=fyukawa0(is,l,0)-ufix else ! screened Slater parameters fp=fyukawa(is,l,0,lambdap)-ufix end if ! start secant algorithm do it=1,maxit ! calculate F^(0)-ufix if (lambda < lambdamin) then ! unscreened Slater parameters f=fyukawa0(is,l,0)-ufix else ! screened Slater parameters f=fyukawa(is,l,0,lambda)-ufix end if ! if requested tolerance has been reached exit the loop if (abs(f) < tol) goto 20 ! update lambda with secant algorithm and roll values dl=-f*((lambda-lambdap)/(f-fp)) lambdap=lambda lambda=lambda+dl fp=f nit=nit+1 end do 20 continue if (nit >= maxit) then write(*,*) write(*,'("Error(findlambda): max number of iterations to obtain lambda & &reached")') write(*,*) stop else ! update initial value for lambda for the next iteration in the SC loop ! 0.5*dl0 is enough lambda0=lambda-0.5d0*dl0 if (mp_mpi) write(*,'("Info(findlambda): lambda obtained in ",I4,& &" iterations")') nit end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/vmatmtsc.f900000644000000000000000000000013214760372377014417 xustar0030 mtime=1740764415.177363614 30 atime=1740764414.071357872 30 ctime=1740764415.177363614 elk-10.4.5/src/vmatmtsc.f900000644002504400250440000000273114760372377017144 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vmatmtsc use modmain use moddftu implicit none ! local variables integer ispn,jspn,ias,lm ! automatic arrays complex(8) a(lmmaxo,lmmaxo),b(lmmaxo,lmmaxo),c(lmmaxo,lmmaxo) lm=min(lmmaxi,lmmaxdm) ! transform the muffin-tin potential matrix elements from a spherical harmonics ! basis to a mixed spherical harmonics/coordinates basis and store in global ! single-precision arrays do ias=1,natmtot if (any(tvmmt(0:lmaxdm,ias))) then do jspn=1,nspinor do ispn=1,nspinor ! inner part of muffin-tin a(1:lmmaxi,1:lmmaxi)=0.d0 a(1:lm,1:lm)=vmatmt(1:lm,ispn,1:lm,jspn,ias) call zgemm('N','N',lmmaxi,lmmaxi,lmmaxi,zone,a,lmmaxo,zfshti,lmmaxi, & zzero,b,lmmaxo) call zgemm('N','N',lmmaxi,lmmaxi,lmmaxi,zone,zbshti,lmmaxi,b,lmmaxo, & zzero,c,lmmaxo) vmatmti(1:lmmaxi,1:lmmaxi,ispn,jspn,ias)=c(1:lmmaxi,1:lmmaxi) ! outer part of muffin-tin a(:,:)=0.d0 a(1:lmmaxdm,1:lmmaxdm)=vmatmt(1:lmmaxdm,ispn,1:lmmaxdm,jspn,ias) call zgemm('N','N',lmmaxo,lmmaxo,lmmaxo,zone,a,lmmaxo,zfshto,lmmaxo, & zzero,b,lmmaxo) call zgemm('N','N',lmmaxo,lmmaxo,lmmaxo,zone,zbshto,lmmaxo,b,lmmaxo, & zzero,c,lmmaxo) vmatmto(:,:,ispn,jspn,ias)=c(:,:) end do end do end if end do end subroutine elk-10.4.5/src/PaxHeaders/genvmatmt.f900000644000000000000000000000013214760372377014563 xustar0030 mtime=1740764415.178363619 30 atime=1740764414.072357877 30 ctime=1740764415.178363619 elk-10.4.5/src/genvmatmt.f900000644002504400250440000000210414760372377017302 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genvmatmt !INTERFACE: subroutine genvmatmt ! !USES: use modmain use moddftu ! !DESCRIPTION: ! Calculate the DFT+$U$ potential matrix to be used in the second-variational ! step and/or the potential matrix used for fixed tensor moment calculations. ! See {\it Phys. Rev. B} {\bf 52}, 5467 (1995) and {\it Phys. Rev. B} ! {\bf 80}, 035121 (2009). ! ! !REVISION HISTORY: ! Created November 2007 (FC,FB,LN,JKD) ! Fixed bug for dftu=3, January 2021 (JKD) ! Cleaned up and removed options, September 2021 (JKD) !EOP !BOC implicit none ! zero the non-local muffin-tin potential for each atom vmatmt(:,:,:,:,:)=0.d0 ! add the DFT+U potential and calculate the corresponding energies if (dftu /= 0) call vmatmtdu ! add the fixed tensor moment potential if required if (ftmtype > 0) call vmatmtftm ! symmetrise the potential call symdmat(lmaxdm,lmmaxdm,vmatmt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/vmatmtdu.f900000644000000000000000000000013214760372377014422 xustar0030 mtime=1740764415.179363625 30 atime=1740764414.074357888 30 ctime=1740764415.179363625 elk-10.4.5/src/vmatmtdu.f900000644002504400250440000001415114760372377017146 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vmatmtdu use modmain use moddftu use modtest implicit none ! local variables integer ispn,jspn integer is,ia,ias,idu integer l,m1,m2,m3,m4 integer ll,nm,lma,lmb integer lm1,lm2,lm3,lm4 real(8) u,j,n,n0 real(8) mg(3),mg0(3) real(8) v,edc,sm complex(8) zsm,z1,z2 ! automatic arrays real(8) vee(-lmaxdm:lmaxdm,-lmaxdm:lmaxdm,-lmaxdm:lmaxdm,-lmaxdm:lmaxdm) complex(8) dm(lmmaxdm,nspinor,lmmaxdm,nspinor) complex(8) dms(nspinor,nspinor) ! zero the DFT+U energy for each atom engyadu(:,:)=0.d0 do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) ll=l*(l+1)+1 nm=2*l+1 lma=l**2+1; lmb=lma+2*l ! calculate the Coulomb matrix elements call genveedu(idu,u,j,vee) if ((abs(u) < 1.d-10).and.(abs(j) < 1.d-10)) cycle ! begin loop over atoms do ia=1,natoms(is) ias=idxas(ia,is) ! copy the density matrix for this atom dm(:,:,:,:)=dmatmt(:,:,:,:,ias) ! spin-unpolarised: scale density matrix so that it represents one spin channel ! (thanks to Mike Bruckhoff for this) if (.not.spinpol) dm(:,:,:,:)=0.5d0*dm(:,:,:,:) ! trace of density matrix for each spin dms(:,:)=0.d0 do ispn=1,nspinor do jspn=1,nspinor zsm=0.d0 do lm1=lma,lmb zsm=zsm+dm(lm1,ispn,lm1,jspn) end do dms(ispn,jspn)=dms(ispn,jspn)+zsm end do end do ! trace over spin n=dble(dms(1,1)) if (spinpol) n=n+dble(dms(2,2)) n0=n/dble(nspinor*nm) ! magnetisation if (spinpol) then mg(:)=0.d0 mg(3)=dble(dms(1,1)-dms(2,2)) ! non-collinear terms if (ncmag) then mg(1)=dble(dms(1,2)+dms(2,1)) mg(2)=dble(zi*(dms(1,2)-dms(2,1))) end if mg0(:)=mg(:)/dble(nspinor*nm) end if !---------------------------------! ! around mean field (AFM) ! !---------------------------------! if (dftu == 2) then ! modify density matrices do lm1=lma,lmb if (spinpol) then dm(lm1,1,lm1,1)=dm(lm1,1,lm1,1)-(n0+mg0(3)) dm(lm1,2,lm1,2)=dm(lm1,2,lm1,2)-(n0-mg0(3)) ! non-collinear terms if (ncmag) then dm(lm1,1,lm1,2)=dm(lm1,1,lm1,2)-(mg0(1)-zi*mg0(2)) dm(lm1,2,lm1,1)=dm(lm1,2,lm1,1)-(mg0(1)+zi*mg0(2)) end if else ! spin-unpolarised case dm(lm1,1,lm1,1)=dm(lm1,1,lm1,1)-n0 end if end do end if !------------------------------------! ! DFT+U potential and energy ! !------------------------------------! ! begin loops over m1 and m2 do m1=-l,l lm1=ll+m1 do m2=-l,l lm2=ll+m2 ! begin loops over m3 and m4 do m3=-l,l lm3=ll+m3 do m4=-l,l lm4=ll+m4 v=vee(m1,m3,m2,m4) do ispn=1,nspinor do jspn=1,nspinor z1=dm(lm2,ispn,lm1,ispn)*dm(lm4,jspn,lm3,jspn) z2=dm(lm4,jspn,lm1,ispn)*dm(lm2,ispn,lm3,jspn) engyadu(ia,idu)=engyadu(ia,idu)+dble(z1-z2)*v vmatmt(lm1,ispn,lm2,ispn,ias)=vmatmt(lm1,ispn,lm2,ispn,ias) & +dm(lm4,jspn,lm3,jspn)*v vmatmt(lm1,ispn,lm4,jspn,ias)=vmatmt(lm1,ispn,lm4,jspn,ias) & -dm(lm2,ispn,lm3,jspn)*v end do end do ! end loops over m3 and m4 end do end do ! end loops over m1 and m2 end do end do ! multiply energy by factor 1/2 engyadu(ia,idu)=0.5d0*engyadu(ia,idu) !-----------------------------------------------------------------! ! fully localised limit (FLL) double counting corrections ! !-----------------------------------------------------------------! if (dftu == 1) then if (spinpol) then ! spin-polarised if (ncmag) then ! non-collinear case ! correction to the energy edc=0.5d0*u*n*(n-1.d0) edc=edc-0.5d0*j*dble(dms(1,1)*(dms(1,1)-1.d0)) edc=edc-0.5d0*j*dble(dms(2,2)*(dms(2,2)-1.d0)) edc=edc-0.5d0*j*dble(dms(1,2)*dms(2,1)) edc=edc-0.5d0*j*dble(dms(2,1)*dms(1,2)) ! correction to the potential do lm1=lma,lmb vmatmt(lm1,1,lm1,1,ias)=vmatmt(lm1,1,lm1,1,ias) & -u*(n-0.5d0)+j*(dms(1,1)-0.5d0) vmatmt(lm1,2,lm1,2,ias)=vmatmt(lm1,2,lm1,2,ias) & -u*(n-0.5d0)+j*(dms(2,2)-0.5d0) vmatmt(lm1,1,lm1,2,ias)=vmatmt(lm1,1,lm1,2,ias)+j*dms(1,2) vmatmt(lm1,2,lm1,1,ias)=vmatmt(lm1,2,lm1,1,ias)+j*dms(2,1) end do else ! collinear case ! correction to the energy edc=0.5d0*u*n*(n-1.d0) edc=edc-0.5d0*j*dble(dms(1,1)*(dms(1,1)-1.d0)) edc=edc-0.5d0*j*dble(dms(2,2)*(dms(2,2)-1.d0)) ! correction to the potential do lm1=lma,lmb vmatmt(lm1,1,lm1,1,ias)=vmatmt(lm1,1,lm1,1,ias) & -u*(n-0.5d0)+j*(dms(1,1)-0.5d0) vmatmt(lm1,2,lm1,2,ias)=vmatmt(lm1,2,lm1,2,ias) & -u*(n-0.5d0)+j*(dms(2,2)-0.5d0) end do end if else ! spin-unpolarised ! correction to the energy edc=0.5d0*u*n*(n-1.d0) edc=edc-0.5d0*j*n*(n-1.d0) ! correction to the potential do lm1=lma,lmb vmatmt(lm1,1,lm1,1,ias)=vmatmt(lm1,1,lm1,1,ias)-u*(n-0.5d0) & +j*(n-0.5d0) end do end if engyadu(ia,idu)=engyadu(ia,idu)-edc end if !---------------------------------------------------------! ! subtract DFT+U potential contribution to energy ! !---------------------------------------------------------! ! trace of dmatmt times vmatmt sm=0.d0 do ispn=1,nspinor do lm1=lma,lmb do jspn=1,nspinor do lm2=lma,lmb sm=sm+dble(dm(lm1,ispn,lm2,jspn)*vmatmt(lm2,jspn,lm1,ispn,ias)) end do end do end do end do engyadu(ia,idu)=engyadu(ia,idu)-sm ! end loop over atoms end do ! end loop over species end do ! write DFT+U energy for each atom to test file call writetest(800,'DFT+U energy for each atom',nv=natmmax*ndftu,tol=1.d-4, & rva=engyadu) ! write U and J parameters to test file call writetest(810,'U and J parameters',nv=2*ndftu,tol=1.d-4,rva=ujdu) end subroutine elk-10.4.5/src/PaxHeaders/vmatmtftm.f900000644000000000000000000000013014760372377014576 xustar0029 mtime=1740764415.18036363 30 atime=1740764414.076357898 29 ctime=1740764415.18036363 elk-10.4.5/src/vmatmtftm.f900000644002504400250440000000240714760372377017325 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 L. Nordstrom, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vmatmtftm use modmain use moddftu implicit none ! local variables integer is,ia,ias,i integer l,k,p,r,t real(8) t0,t1 ! automatic arrays real(8) wkpr(-lmmaxdm:lmmaxdm) complex(8) dm(lmmaxdm,2,lmmaxdm,2) ! loop over fixed tensor moment entries do i=1,ntmfix is=itmfix(1,i) ia=itmfix(2,i) ias=idxas(ia,is) l=itmfix(3,i) k=itmfix(4,i) p=itmfix(5,i) r=itmfix(6,i) t=itmfix(7,i) ! decompose density matrix in 3-index tensor moment components call dmtotm3(l,k,p,r,lmmaxdm,dmatmt(:,:,:,:,ias),wkpr) ! scale factor for conventional normalisation t0=sqrt(dble((2*l+1)*2)) ! take difference between current and target moment t1=wkpr(t)-wkprfix(i)/t0 wkpr(:)=0.d0 wkpr(t)=tauftm*t1 ! compute new density matrix call tm3todm(l,k,p,r,lmmaxdm,wkpr,dm) ! add to global FTM potential matrix vmftm(:,:,:,:,ias)=vmftm(:,:,:,:,ias)+dm(:,:,:,:) end do ! add to muffin-tin potential matrix (fix by Leon Kerber) do i=1,ntmfix is=itmfix(1,i) ia=itmfix(2,i) ias=idxas(ia,is) vmatmt(:,:,:,:,ias)=vmatmt(:,:,:,:,ias)+vmftm(:,:,:,:,ias) end do end subroutine elk-10.4.5/src/PaxHeaders/fyukawa.f900000644000000000000000000000013214760372377014230 xustar0030 mtime=1740764415.181363635 30 atime=1740764414.077357903 30 ctime=1740764415.181363635 elk-10.4.5/src/fyukawa.f900000644002504400250440000000425114760372377016754 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: fyukawa ! !INTERFACE: real(8) function fyukawa(is,l,k,lambda) ! !USES: use modmain use moddftu ! !INPUT/OUTPUT PARAMETERS: ! is : species type (in,integer) ! l : an angular momentum (in,integer) ! k : order of Slater parameter (in,integer) ! lambda : screening length of Yukawa potential (in,real) ! !DESCRIPTION: ! Calculates the Slater parameters using a screened Yukawa potential. See ! {\it Phys. Rev. B} {\bf 52}, 1421 (1995) and {\it Phys. Rev. B} {\bf 80}, ! 035121 (2009). ! ! !REVISION HISTORY: ! Created April 2008 (Lars Nordstrom) ! Modified and tested July 2008 (LN and FC) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,l,k real(8), intent(in) :: lambda ! local variables integer ias,nr,ir integer nr1,nr2,ir1,ir2 real(8) x,t1 ! automatic arrays real(8) bint(nrmtmax),cint(nrmtmax),fint(nrmtmax) real(8) blow(nrmtmax),bhigh(nrmtmax) real(8) clow(nrmtmax),chigh(nrmtmax) real(8) a(0:2*l,nrmtmax),b(0:2*l,nrmtmax) ias=idxas(1,is) nr=nrmt(is) ! (-1)**k factor takes care of the additional (-1)**k introduced by sbesseli(b) t1=lambda*dble((2*k+1)*(-1)**(k+1)) ! zero all quantities bint(1:nr)=0.d0 blow(1:nr)=0.d0 bhigh(1:nr)=0.d0 clow(1:nr)=0.d0 chigh(1:nr)=0.d0 a(:,1:nr)=0.d0 b(:,1:nr)=0.d0 ! calculate screened Slater parameters do ir=1,nr bint(ir)=(fdufr(ir,l,ias)*rsp(ir,is))**2 x=rsp(ir,is)*lambda ! spherical Bessel and Hankel functions with imaginary arguments call sbesseli(2*l,x,a(:,ir)) call shankeli(2*l,x,b(:,ir)) end do do ir=1,nr nr1=ir nr2=nr-ir+1 ! 1st term: r1 < r do ir1=1,nr1 ir2=ir1 blow(ir1)=bint(ir2)*a(k,ir2) end do ! integrate 1st term call fderiv(-1,nr1,rsp(1,is),blow,clow) ! 2nd term : r2 > r do ir1=1,nr2 ir2=ir1+ir-1 bhigh(ir1)=bint(ir2)*b(k,ir2) end do ! integrate 2nd term call fderiv(-1,nr2,rsp(ir,is),bhigh,chigh) ! sum of the two terms cint(ir)=bint(ir)*(b(k,ir)*clow(nr1)+a(k,ir)*chigh(nr2)) end do call fderiv(-1,nr,rsp(1,is),cint,fint) fyukawa=t1*fint(nr) end function !EOC elk-10.4.5/src/PaxHeaders/fyukawa0.f900000644000000000000000000000013214760372377014310 xustar0030 mtime=1740764415.183363645 30 atime=1740764414.079357914 30 ctime=1740764415.183363645 elk-10.4.5/src/fyukawa0.f900000644002504400250440000000331414760372377017033 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: fyukawa0 ! !INTERFACE: real(8) function fyukawa0(is,l,k) ! !USES: use modmain use moddftu ! !INPUT/OUTPUT PARAMETERS: ! is : species type (in,integer) ! l : an angular momentum (in,integer) ! k : order of Slater parameter (in,integer) ! !DESCRIPTION: ! Calculates the Slater parameters in the unscreened case. See {\it Phys. Rev. ! B} {\bf 52}, 1421 (1995) and {\it Phys. Rev. B} {\bf 80}, 035121 (2009). ! ! !REVISION HISTORY: ! Created April 2008 (LN) ! Modified and tested July 2008 (LN and FC) !EOP !BOC implicit none ! arguments integer, intent(in) :: is,l,k ! local variables integer, parameter :: nstart=1 integer ias,nr,ir integer ir1,ir2,nr1,nr2 real(8) x ! automatic arrays real(8) bint(nrmtmax),cint(nrmtmax),fint(nrmtmax) real(8) blow(nrmtmax),bhigh(nrmtmax) real(8) clow(nrmtmax),chigh(nrmtmax) real(8) ak(nrmtmax),bk(nrmtmax) ias=idxas(1,is) nr=nrmt(is) ak(1:nr)=0.d0 bk(1:nr)=0.d0 ! calculate unscreened Slater parameters do ir=1,nr bint(ir)=(fdufr(ir,l,ias)*rsp(ir,is))**2 x=rsp(ir,is)**k ak(ir)=x bk(ir)=1.d0/(x*rsp(ir,is)) end do do ir=nstart,nr nr1=ir-nstart+1 nr2=nr-ir+1 do ir1=1,nr1 ir2=ir1+nstart-1 blow(ir1)=bint(ir2)*ak(ir2) end do call fderiv(-1,nr1,rsp(nstart,is),blow,clow) do ir1=1,nr2 ir2=ir1+ir-1 bhigh(ir1)=bint(ir2)*bk(ir2) end do call fderiv(-1,nr2,rsp(ir,is),bhigh,chigh) cint(ir-nstart+1)=bint(ir)*(bk(ir)*clow(nr1)+ak(ir)*chigh(nr2)) end do nr1=nr-nstart+1 call fderiv(-1,nr1,rsp(nstart,is),cint,fint) fyukawa0=fint(nr1) end function !EOC elk-10.4.5/src/PaxHeaders/readdmatmt.f900000644000000000000000000000013014760372377014701 xustar0029 mtime=1740764415.18436365 30 atime=1740764414.081357924 29 ctime=1740764415.18436365 elk-10.4.5/src/readdmatmt.f900000644002504400250440000000362514760372377017433 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readdmatmt use modmain use moddftu implicit none ! local variables integer is,ia,ias,ispn,jspn,idu integer is_,ia_,ispn_,jspn_ integer l,ll,m1,m2,lm1,lm2 integer l_,m1_,m2_ real(8) a,b ! zero the density matrix dmatmt(:,:,:,:,:)=0.d0 ! read density matrix from DMATMT.OUT open(50,file='DMATMT'//trim(filext),form='FORMATTED') do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) ll=l*(l+1)+1 do ia=1,natoms(is) ias=idxas(ia,is) read(50,*) read(50,*) read(50,*) is_,ia_,l_ if ((is /= is_).or.(ia /= ia_).or.(l /= l_)) then write(*,*) write(*,'("Error(readdmatmt): differing is, ia or l")') write(*,'(" current : ",3I4)') is,ia,l write(*,'(" DMATMT.OUT : ",3I4)') is_,ia_,l_ write(*,*) stop end if do ispn=1,nspinor do jspn=1,nspinor read(50,*) read(50,*) ispn_,jspn_ if ((ispn /= ispn_).or.(jspn /= jspn_)) then write(*,*) write(*,'("Error(readdmatmt): differing ispn or jspn")') write(*,'(" current : ",2I4)') ispn,jspn write(*,'(" DMATMT.OUT : ",2I4)') ispn_,jspn_ write(*,*) stop end if do m1=-l,l lm1=ll+m1 do m2=-l,l lm2=ll+m2 read(50,*) m1_,m2_,a,b if ((m1 /= m1_).or.(m2 /= m2_)) then write(*,*) write(*,'("Error(readdmatmt): differing m1 or m2")') write(*,'(" current : ",2I6)') m1,m2 write(*,'(" DMATMT.OUT : ",2I6)') m1_,m2_ write(*,*) stop end if dmatmt(lm1,ispn,lm2,jspn,ias)=cmplx(a,b,8) end do end do end do end do end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/writetm.f900000644000000000000000000000013214760372377014254 xustar0030 mtime=1740764415.185363656 30 atime=1740764414.083357935 30 ctime=1740764415.185363656 elk-10.4.5/src/writetm.f900000644002504400250440000000143514760372377017001 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetm use modmain use moddftu implicit none if (dftu == 0) then write(*,*) write(*,'("Error(writetmdu): dftu = 0")') write(*,*) stop end if ! initialize universal variables call init0 call init1 ! read the potential from file call readstate ! read density matrix from file DMATMT.OUT call readdmatmt ! generate the DFT+U muffin-tin potential matrices call genvmatmt ! write tensor moments to TENSMOM.OUT file call writetm3 write(*,*) write(*,'("Info(writetm): tensor moment decomposition of density matrix")') write(*,'(" in the spherical basis written to TENSMOM.OUT")') end subroutine elk-10.4.5/src/PaxHeaders/writetm3.f900000644000000000000000000000013214760372377014337 xustar0030 mtime=1740764415.186363661 30 atime=1740764414.085357945 30 ctime=1740764415.186363661 elk-10.4.5/src/writetm3.f900000644002504400250440000000617014760372377017065 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 F. Bultmark, F. Cricchio and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writetm3 ! !INTERFACE: subroutine writetm3 ! !USES: use modmain use moddftu use modtest use modvars ! !DESCRIPTION: ! Decompose the density matrix into 3-index tensor moments and write to ! {\tt TENSMOM.OUT}. See {\it Phys. Rev. B} {\bf 80}, 035121 (2009) and ! {\it J. Phys.: Condens. Matter} {\bf 7} 9947 (1995). See also the routines ! {\tt tm2todm} and {\tt tm3todm}. ! ! !REVISION HISTORY: ! Created April 2008 (F. Cricchio and L. Nordstrom) ! Updated, December 2021 (JKD) !EOP !BOC implicit none ! local variables integer is,ia,ias,idu integer l,p,k,r,t real(8) ehx,sm,t0,t1 ! automatic arrays real(8) wkpr(-lmmaxdm:lmmaxdm) complex(8) zkpr(-lmmaxdm:lmmaxdm) complex(8) gamma(lmmaxdm,2,lmmaxdm,2) ! external functions real(8), external :: trzhmm wkpr(:)=0.d0 ! open TENSMOM.OUT file open(50,file='TENSMOM'//trim(filext),form='FORMATTED',action='WRITE') write(50,'("Density matrix decomposition in coupled tensor moments")') write(50,'("Components are in the spherical basis")') write(50,'(" (see Phys. Rev. B. 80, 035121 (2009))")') ! loop over DFT+U entries do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) ! scale factor for conventional normalisation t0=sqrt(dble((2*l+1)*2)) do ia=1,natoms(is) ias=idxas(ia,is) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia write(50,'(" l = ",I1)') l do k=0,2*l do p=0,1 do r=abs(k-p),k+p ! decompose density matrix in 3-index tensor moment components call dmtotm3(l,k,p,r,lmmaxdm,dmatmt(:,:,:,:,ias),wkpr) ! determine the contribution to muffin-tin Hartree + exchange energy call tm3todm(l,k,p,r,lmmaxdm,wkpr,gamma) ehx=0.5d0*trzhmm(lmmaxdm*2,gamma,vmatmt(:,:,:,:,ias)) ! write out tensor moment components and vector magnitude write(50,*) write(50,'(" k = ",I1,", p = ",I1,", r = ",I1)') k,p,r if (tm3old) then ! old complex convention call tm3rtoz(l,k,p,r,lmmaxdm,wkpr,zkpr) do t=-r,r write(50,'(" t = ",I2," : ",2F14.8)') t,zkpr(t) end do else ! new real convention sm=0.d0 do t=-r,r t1=t0*wkpr(t) write(50,'(" t = ",I2," : ",F14.8)') t,t1 sm=sm+t1**2 end do sm=sqrt(sm) write(50,'(" magnitude : ",F14.8)') sm end if write(50,'(" Hartree + exchange energy : ",F14.8)') ehx ! write to VARIABLES.OUT if required, but only on the last iteration if (wrtvars.and.tlast) then call writevars('wkpr',n1=is,n2=ia,n3=l,n4=k,n5=p,n6=r,nv=2*r+1, & rva=wkpr(-r:r)) end if end do end do end do ! end loop over atoms and species end do end do close(50) ! write last entry of tensor moment components to test file if required if (test) then call writetest(820,'Coupled tensor moments',nv=size(wkpr),tol=1.d-2,rva=wkpr) end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/gendmftm.f900000644000000000000000000000013114760372377014361 xustar0030 mtime=1740764415.188363671 29 atime=1740764414.08635795 30 ctime=1740764415.188363671 elk-10.4.5/src/gendmftm.f900000644002504400250440000000324314760372377017106 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma, E. K. U. Gross and L. Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gendmftm use modmain use moddftu implicit none ! local variables integer is,ia,ias,i integer l,k,p,r,t real(8) t0 ! automatic arrays real(8) wkpr(-lmmaxdm:lmmaxdm) complex(8) dm(lmmaxdm,2,lmmaxdm,2) ! allocate global array if (allocated(dmftm)) deallocate(dmftm) allocate(dmftm(lmmaxdm,2,lmmaxdm,2,natmtot)) ! zero the fixed tensor moment density matrices dmftm(:,:,:,:,:)=0.d0 do i=1,ntmfix is=itmfix(1,i) if (is > nspecies) then write(*,*) write(*,'("Error(gendmftm): invalid species number : ",I8)') is write(*,*) stop end if ia=itmfix(2,i) if (ia > natoms(is)) then write(*,*) write(*,'("Error(gendmftm): invalid atom number : ",I8)') ia write(*,'(" for species ",I4)') is write(*,*) stop end if ias=idxas(ia,is) l=itmfix(3,i) if (l > lmaxdm) then write(*,*) write(*,'("Error(gendmftm): l > lmaxdm ",2I8)') l,lmaxdm write(*,'(" for species ",I4," and atom ",I4)') is,ia write(*,*) stop end if ! generate the 3-index density matrix k=itmfix(4,i) p=itmfix(5,i) r=itmfix(6,i) t=itmfix(7,i) if (abs(t) > lmmaxdm) then write(*,*) write(*,'("Error(gendmftm): invalid t : ",I8)') t write(*,'(" for tensor moment entry ",I3)') i write(*,*) stop end if ! scale factor for conventional normalisation t0=sqrt(dble((2*l+1)*2)) wkpr(:)=0.d0 wkpr(t)=wkprfix(i)/t0 call tm3todm(l,k,p,r,lmmaxdm,wkpr,dm) dmftm(:,:,:,:,ias)=dmftm(:,:,:,:,ias)+dm(:,:,:,:) end do end subroutine elk-10.4.5/src/PaxHeaders/writeftm.f900000644000000000000000000000013114760372377014421 xustar0030 mtime=1740764415.189363677 29 atime=1740764414.08835796 30 ctime=1740764415.189363677 elk-10.4.5/src/writeftm.f900000644002504400250440000000216314760372377017146 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeftm use modmain use moddftu implicit none ! local variables integer is,ia,ias,i integer l,k,p,r,t real(8) t0 ! automatic arrays real(8) wkpr(-lmmaxdm:lmmaxdm) ! open FTM.OUT open(50,file='FTM.OUT',form='FORMATTED',action='WRITE') do i=1,ntmfix is=itmfix(1,i) ia=itmfix(2,i) ias=idxas(ia,is) l=itmfix(3,i) k=itmfix(4,i) p=itmfix(5,i) r=itmfix(6,i) t=itmfix(7,i) write(50,*) write(50,'("Species : ",I4," (",A,"), atom : ",I4)') is,trim(spsymb(is)),ia write(50,'(" l = ",I2)') l ! scale factor for conventional normalisation t0=sqrt(dble((2*l+1)*nspinor)) write(50,'(" k = ",I2,", p = ",I2,", r = ",I2,", t = ",I2)') k,p,r,t ! decompose density matrix in 3-index tensor moment components call dmtotm3(l,k,p,r,lmmaxdm,dmatmt(:,:,:,:,ias),wkpr) write(50,'(" tensor moment")') write(50,'(" current : ",G18.10)') t0*wkpr(t) write(50,'(" target : ",G18.10)') wkprfix(i) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/writetdtm3.f900000644000000000000000000000013214760372377014667 xustar0030 mtime=1740764415.191363687 30 atime=1740764414.090357971 30 ctime=1740764415.191363687 elk-10.4.5/src/writetdtm3.f900000644002504400250440000000243014760372377017410 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 Leon Kerber, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetdtm3 use modmain use modtddft use moddftu implicit none ! local variables integer is,ia,ias,idu integer l,p,k,r,t,i real(8) t0 character(256) fname ! automatic arrays real(8) wkpr(-lmmaxdm:lmmaxdm) ! loop over DFT+U entries i=0 do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) ! scale factor for conventional normalisation t0=sqrt(dble((2*l+1)*2)) do ia=1,natoms(is) ias=idxas(ia,is) do k=0,2*l do p=0,1 do r=abs(k-p),k+p i=i+1 ! decompose density matrix in 3-index tensor moment components call dmtotm3(l,k,p,r,lmmaxdm,dmatmt(:,:,:,:,ias),wkpr) ! construct the filename write(fname,'("TMTD_S",I2.2,"_A",I3.3,"_L",I1,"_K",I1,"_P",I1,& &"_R",I1,".OUT")') is,ia,l,k,p,r if (itimes <= 1) then open(50,file=trim(fname),form='FORMATTED') else open(50,file=trim(fname),form='FORMATTED',position='APPEND') end if write(50,'(20G18.10)') times(itimes),(t0*(wkpr(t)-wkpr0(t,i)),t=-r,r) close(50) end do end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/genwkpr0.f900000644000000000000000000000013214760372377014316 xustar0030 mtime=1740764415.192363692 30 atime=1740764414.091357976 30 ctime=1740764415.192363692 elk-10.4.5/src/genwkpr0.f900000644002504400250440000000202514760372377017037 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 Leon Kerber, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genwkpr0 use modmain use modtddft use moddftu implicit none integer is,ia,ias,idu integer n,l,p,k,r,i ! determine the total number of tensor moments n=0 do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) do ia=1,natoms(is) do k=0,2*l do p=0,1 do r=abs(k-p),k+p n=n+1 end do end do end do end do end do ! allocate the t=0 tensor moment global array if (allocated(wkpr0)) deallocate(wkpr0) allocate(wkpr0(-lmmaxdm:lmmaxdm,n)) i=0 do idu=1,ndftu is=isldu(1,idu) l=isldu(2,idu) do ia=1,natoms(is) ias=idxas(ia,is) do k=0,2*l do p=0,1 do r=abs(k-p),k+p i=i+1 ! decompose density matrix in 3-index tensor moment components call dmtotm3(l,k,p,r,lmmaxdm,dmatmt(:,:,:,:,ias),wkpr0(:,i)) end do end do end do end do end do end subroutine elk-10.4.5/src/PaxHeaders/tm3rtoz.f900000644000000000000000000000013214760372377014203 xustar0030 mtime=1740764415.193363697 30 atime=1740764414.093357986 30 ctime=1740764415.193363697 elk-10.4.5/src/tm3rtoz.f900000644002504400250440000000241114760372377016723 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 Leon Kerber, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tm3rtoz(l,k,p,r,ld,wkpr,zkpr) use modmain implicit none ! arguments integer, intent(in) :: l,k,p,r,ld real(8), intent(in) :: wkpr(-ld:ld) complex(8), intent(out) :: zkpr(-ld:ld) ! local variables integer g,t real(8) a,b,t0,t1,t2 ! external functions real(8), external :: wigner3j,factn,factn2,factr ! old convention normalisation factors and phase factors g=k+p+r if (mod(g,2) == 0) then t0=1.d0/wigner3j(k,p,r,0,0,0) else t0=sqrt(factr(g+1,g-2*k)/(factn(g-2*p)*factn(g-2*r))) t0=t0*factn2(g-2*k)*factn2(g-2*p)*factn2(g-2*r)/factn2(g) end if t0=t0/sqrt(dble(2*r+1)) t0=t0*sqrt(factn(2*l-k)*factn(2*l+k+1))/factn(2*l) t0=t0*sqrt(factn(2+p)) if (mod(k+p,2) /= 0) t0=-t0 ! remove orthonormal convention normalisation factors t0=t0/sqrt(dble(2*k+1)) t0=t0/sqrt(dble(2*p+1)) t0=t0/2.d0 do t=-r,r t1=t0*(wkpr(t)+wkpr(-t)) t2=t0*(wkpr(t)-wkpr(-t)) if (mod(t,2) == 0) then a=t1 b=t2 else a=-t2 b=-t1 end if if ((k == r).and.(p == 1)) then if (mod(k,2) == 0) then b=-b else a=-a end if end if zkpr(t)=cmplx(a,b,8) end do end subroutine elk-10.4.5/src/PaxHeaders/rdmft.f900000644000000000000000000000013214760372377013675 xustar0030 mtime=1740764415.194363702 30 atime=1740764414.094357992 30 ctime=1740764415.194363702 elk-10.4.5/src/rdmft.f900000644002504400250440000000535314760372377016425 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmft ! !INTERFACE: subroutine rdmft ! !USES: use modmain use modrdm use modmpi ! !DESCRIPTION: ! Main routine for one-body reduced density matrix functional theory (RDMFT). ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! local variables character(64) str ! initialise global variables call init0 call init1 ! generate q-point set and gclq array call init2 ! read density and potentials from file call readstate ! Fourier transform Kohn-Sham potential to G-space call genvsig ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! generate the spin-orbit coupling radial functions call gensocfr ! compute the kinetic energy of the core call energykncr ! generate the first- and second-variational eigenvectors and eigenvalues call genevfsv ! find the occupation numbers call occupy ! generate the kinetic matrix elements in the first-variational basis call genkmat(.true.,.false.) ! open information files (MPI master process only) if (mp_mpi) then open(60,file='RDM_INFO.OUT',form='FORMATTED') open(61,file='RDMN_ENERGY.OUT',form='FORMATTED') open(62,file='RDMC_ENERGY.OUT',form='FORMATTED') if (spinpol) then open(63,file='RDMN_MOMENT.OUT',form='FORMATTED') open(64,file='RDMC_MOMENT.OUT',form='FORMATTED') end if open(65,file='RDM_ENERGY.OUT',form='FORMATTED') ! write out general information to RDM_INFO.OUT call writeinfo(60) call writebox(60,"Self-consistent loop started") end if ! begin main RDMFT self-consistent loop do iscl=1,rdmmaxscl if (mp_mpi) then write(str,'("Loop number : ",I0)') iscl call writebox(60,trim(str)) flush(60) write(*,'("Info(rdmft): self-consistent loop number : ",I4)') iscl end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! minimisation over natural orbitals call rdmminc ! minimisation over occupation number call rdmminn ! compute the RDMFT 'eigenvalues' call rdmeval if (mp_mpi) then call rdmwriteengy(60) call writechg(60) if (spinpol) call writemom(60) call writeeval ! write out the total energy write(65,'(G18.10)') engytot flush(65) end if end do if (mp_mpi) then call writebox(60,"Self-consistent loop stopped") ! write density to STATE.OUT call writestate write(60,*) write(60,'("Wrote STATE.OUT")') ! close information files close(60) close(61) close(62) if (spinpol) then close(63) close(64) end if close(65) end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmwriteengy.f900000644000000000000000000000013214760372377015301 xustar0030 mtime=1740764415.196363713 30 atime=1740764414.096358002 30 ctime=1740764415.196363713 elk-10.4.5/src/rdmwriteengy.f900000644002504400250440000000206614760372377020027 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmwriteengy ! !INTERFACE: subroutine rdmwriteengy(fnum) ! !USES: use modmain use modrdm ! !INPUT/OUTPUT PARAMETERS: ! fnum : file number for writing output (in,integer) ! !DESCRIPTION: ! Writes all contributions to the total energy to file. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments integer, intent(in) :: fnum write(fnum,*) write(fnum,'("Energies :")') write(fnum,'(" electronic kinetic",T30,": ",G18.10)') engykn write(fnum,'(" core electron kinetic",T30,": ",G18.10)') engykncr write(fnum,'(" Coulomb",T30,": ",G18.10)') engyvcl write(fnum,'(" Madelung",T30,": ",G18.10)') engymad write(fnum,'(" exchange-correlation",T30,": ",G18.10)') engyx if (rdmtemp > 0.d0) then write(fnum,'(" entropy",T30,": ",G18.10)') rdmentrpy end if write(fnum,'(" total energy",T30,": ",G18.10)') engytot flush(fnum) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmminc.f900000644000000000000000000000013214760372377014212 xustar0030 mtime=1740764415.197363718 30 atime=1740764414.098358012 30 ctime=1740764415.197363718 elk-10.4.5/src/rdmminc.f900000644002504400250440000000261014760372377016733 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmminc ! !INTERFACE: subroutine rdmminc ! !USES: use modmain use modrdm use modmpi ! !DESCRIPTION: ! Minimizes the total energy with respect to the second-variational ! coefficients {\tt evecsv}. The steepest-descent algorithm is used. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! local variables integer it if (maxitc < 1) return ! begin iteration loop do it=1,maxitc if (mp_mpi) then write(*,'("Info(rdmminc): iteration ",I4," of ",I4)') it,maxitc end if ! generate the density and magnetisation call rhomag ! calculate the Coulomb potential call potcoul ! calculate Coulomb potential matrix elements call genvmat(vclmt,vclir,vclmat) ! calculate derivative of kinetic energy w.r.t. evecsv call rdmdkdc ! write the Coulomb matrix elements to file call writevcl1223 ! update evecsv, orthogonalise and write to file call rdmvaryc ! calculate the energy call rdmenergy ! write energy to file if (mp_mpi) then write(62,'(I6,G18.10)') it,engytot flush(62) end if ! end iteration loop end do if (mp_mpi) then write(60,*) write(60,'("Natural orbital minimisation done")') write(62,*) if (spinpol) write(64,*) end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmvaryc.f900000644000000000000000000000013214760372377014410 xustar0030 mtime=1740764415.199363728 30 atime=1740764414.100358023 30 ctime=1740764415.199363728 elk-10.4.5/src/rdmvaryc.f900000644002504400250440000000233314760372377017133 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmvaryc ! !INTERFACE: subroutine rdmvaryc ! !USES: use modmain use modrdm use modmpi ! !DESCRIPTION: ! Calculates new {\tt evecsv} from old by using the derivatives of the total ! energy w.r.t. {\tt evecsv}. A single step of steepest-descent is made. ! ! !REVISION HISTORY: ! Created 2009 (Sharma) !EOP !BOC implicit none ! local variables integer ik ! allocatable arrays complex(8), allocatable :: dedc(:,:,:),evecsv(:,:) ! compute the derivative w.r.t. evecsv allocate(dedc(nstsv,nstsv,nkpt)) call rdmdedc(dedc) allocate(evecsv(nstsv,nstsv)) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! get the eigenvectors from file call getevecsv(filext,ik,vkl(:,ik),evecsv) ! calculate new evecsv evecsv(:,:)=evecsv(:,:)-taurdmc*dedc(:,:,ik) ! othogonalise evecsv call unitary(nstsv,evecsv) ! write new evecsv to file call putevecsv(filext,ik,evecsv) ! end loop over k-points end do deallocate(dedc,evecsv) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmdedc.f900000644000000000000000000000013214760372377014163 xustar0030 mtime=1740764415.200363734 30 atime=1740764414.101358028 30 ctime=1740764415.200363734 elk-10.4.5/src/rdmdedc.f900000644002504400250440000000260614760372377016711 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmdedc ! !INTERFACE: subroutine rdmdedc(dedc) ! !USES: use modmain use modrdm use modomp ! !INPUT/OUTPUT PARAMETERS: ! dedc : energy derivative (out,complex(nstsv,nstsv,nkpt)) ! !DESCRIPTION: ! Calculates the derivative of the total energy w.r.t. the second-variational ! coefficients {\tt evecsv}. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments complex(8), intent(out) :: dedc(nstsv,nstsv,nkpt) ! local variables integer ik,ist,nthd ! allocatable arrays complex(8), allocatable :: evecsv(:,:),c(:,:) call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv,c,ist) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv),c(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! get the eigenvectors from file call getevecsv(filext,ik,vkl(:,ik),evecsv) ! kinetic and Coulomb potential contribution call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,vclmat(:,:,ik),nstsv, & zzero,c,nstsv) do ist=1,nstsv dedc(:,ist,ik)=occsv(ist,ik)*(dkdc(:,ist,ik)+c(:,ist)) end do end do !$OMP END DO deallocate(evecsv,c) !$OMP END PARALLEL call freethd(nthd) ! exchange-correlation contribution call rdmdexcdc(dedc) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmengyxc.f900000644000000000000000000000013214760372377014561 xustar0030 mtime=1740764415.201363739 30 atime=1740764414.103358038 30 ctime=1740764415.201363739 elk-10.4.5/src/rdmengyxc.f900000644002504400250440000000353114760372377017305 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rdmengyxc ! !INTERFACE: subroutine rdmengyxc ! !USES: use modmain use modrdm ! !DESCRIPTION: ! Calculates RDMFT exchange-correlation energy. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! local variables integer ik1,ik2,jk,iv(3) integer ist1,ist2 real(8) t1,t2,t3,t4 ! allocatable arays real(8), allocatable :: vcl1221(:,:,:) ! calculate the prefactor if (rdmxctype == 0) then engyx=0.d0 return else if (rdmxctype == 1) then ! Hartree-Fock functional t1=0.5d0/occmax else if (rdmxctype == 2) then ! Power functional if (spinpol) then t1=0.5d0 else t1=(0.25d0)**rdmalpha end if else write(*,*) write(*,'("Error(rdmengyxc): rdmxctype not defined : ",I8)') rdmxctype write(*,*) stop end if ! exchange-correlation energy engyx=0.d0 allocate(vcl1221(nstsv,nstsv,nkpt)) ! start loop over non-reduced k-points do ik1=1,nkptnr call getvcl1221(ik1,vcl1221) ! find the equivalent reduced k-point iv(:)=ivk(:,ik1) jk=ivkik(iv(1),iv(2),iv(3)) do ist1=1,nstsv ! start loop over reduced k-points do ik2=1,nkpt do ist2=1,nstsv ! Hartree-Fock functional if (rdmxctype == 1) then t2=t1*wkpt(ik2)*occsv(ist2,ik2)*occsv(ist1,jk) ! Power functional else if (rdmxctype == 2) then t3=occsv(ist2,ik2)*occsv(ist1,jk) t4=sum(abs(vkl(:,ik2)-vkl(:,ik1))) if ((ist2 == ist1).and.(t4 < epslat)) then t2=(0.5d0/occmax)*wkpt(ik2)*t3 else t2=t1*wkpt(ik2)*(t3**rdmalpha) end if end if engyx=engyx-t2*vcl1221(ist2,ist1,ik2) end do end do end do end do deallocate(vcl1221) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmminn.f900000644000000000000000000000013214760372377014225 xustar0030 mtime=1740764415.202363744 30 atime=1740764414.105358049 30 ctime=1740764415.202363744 elk-10.4.5/src/rdmminn.f900000644002504400250440000000307014760372377016747 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmminn ! !INTERFACE: subroutine rdmminn ! !USES: use modmain use modrdm use modmpi ! !DESCRIPTION: ! Minimizes the total energy w.r.t. occupation numbers. The steepest-descent ! algorithm is used. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! local variables integer it,n if (maxitn < 1) return ! write the Coulomb matrix elements to file call writevcl1221 ! calculate derivative of kinetic energy w.r.t. evecsv call rdmdkdc ! begin iteration loop do it=1,maxitn if (mp_mpi) then if (mod(it,10) == 0) then write(*,'("Info(rdmminn): iteration ",I4," of ",I4)') it,maxitn end if end if ! generate the density and magnetisation call rhomag ! calculate the Coulomb potential call potcoul ! calculate Coulomb potential matrix elements call genvmat(vclmt,vclir,vclmat) ! update occupation numbers and write to file (MPI master process only) if (mp_mpi) call rdmvaryn ! broadcast occupation numbers to all other processes n=nstsv*nkpt call mpi_bcast(occsv,n,mpi_double_precision,0,mpicom,ierror) ! calculate the energy call rdmenergy ! write energy to file if (mp_mpi) then write(61,'(I6,G18.10)') it,engytot flush(61) end if ! end iteration loop end do if (mp_mpi) then write(60,*) write(60,'("Occupation number minimisation done")') write(61,*) if (spinpol) write(63,*) end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmvaryn.f900000644000000000000000000000013214760372377014423 xustar0030 mtime=1740764415.204363754 30 atime=1740764414.106358054 30 ctime=1740764415.204363754 elk-10.4.5/src/rdmvaryn.f900000644002504400250440000000735414760372377017156 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rdmvaryn ! !INTERFACE: subroutine rdmvaryn ! !USES: use modmain use modrdm use modmpi ! !DESCRIPTION: ! Calculates new occupation numbers from old by using the derivatives of the ! total energy: $n_i^{\rm new} = n_i^{\rm old}-\tau \gamma_i$, where $\tau$ is ! chosen such that $0 \le n_i \le n_{\rm max}$ with ! $$ \gamma_i=\begin{cases} ! g_i(n_{\rm max}-n_i) & g_i > 0 \\ ! g_i n_i & g_i\le 0 \end{cases} $$ ! where $g_i=\partial E/\partial n_i-\kappa$, and $\kappa$ is chosen such that ! $\sum_i\gamma_i=0$. ! ! !REVISION HISTORY: ! Created 2009 (JKD,Sharma) !EOP !BOC implicit none ! local variables integer, parameter :: maxit=10000 integer it,ik,ist real(8), parameter :: eps=1.d-12 real(8) tau,sm,gs,gsp,dgs real(8) kapa,dkapa,t1 ! allocatable arrays real(8), allocatable :: dedn(:,:),gamma(:,:) ! add constant to occupation numbers for charge conservation sm=0.d0 do ik=1,nkpt do ist=1,nstsv sm=sm+wkpt(ik)*occsv(ist,ik) end do end do t1=(chgval-sm)/dble(nstsv) occsv(:,:)=occsv(:,:)+t1 ! redistribute charge so that occupation numbers are in the interval [0,occmax] sm=0.d0 do ik=1,nkpt do ist=1,nstsv if (occsv(ist,ik) > occmax) then sm=sm+wkpt(ik)*(occsv(ist,ik)-occmax) occsv(ist,ik)=occmax end if if (occsv(ist,ik) < 0.d0) then sm=sm+wkpt(ik)*occsv(ist,ik) occsv(ist,ik)=0.d0 end if end do end do do ist=1,nstsv do ik=1,nkpt if (sm > 0.d0) then t1=wkpt(ik)*(occmax-occsv(ist,ik)) t1=min(t1,sm) occsv(ist,ik)=occsv(ist,ik)+t1/wkpt(ik) sm=sm-t1 else t1=wkpt(ik)*occsv(ist,ik) t1=min(t1,-sm) occsv(ist,ik)=occsv(ist,ik)-t1/wkpt(ik) sm=sm+t1 end if end do end do allocate(dedn(nstsv,nkpt)) allocate(gamma(nstsv,nkpt)) ! get the derivatives call rdmdedn(dedn) ! find suitable value of kapa such that sum of gamma is 0 gsp=0.d0 kapa=0.d0 dkapa=0.1d0 do it=1,maxit gs=0.d0 sm=0.d0 do ik=1,nkpt do ist=1,nstsv t1=dedn(ist,ik)-kapa if (t1 > 0.d0) then gamma(ist,ik)=t1*(occmax-occsv(ist,ik)) else gamma(ist,ik)=t1*occsv(ist,ik) end if gs=gs+wkpt(ik)*gamma(ist,ik) sm=sm+wkpt(ik)*gamma(ist,ik)**2 end do end do sm=sqrt(sm) sm=max(sm,1.d0) t1=abs(gs)/sm if (t1 < eps) goto 10 if (it >= 2) then dgs=gs-gsp if (gs*dgs > 0.d0) dkapa=-dkapa if (gs*gsp < 0.d0) then dkapa=0.5d0*dkapa else dkapa=1.1d0*dkapa end if end if gsp=gs kapa=kapa+dkapa end do write(*,*) write(*,'("Error(rdmvaryn): could not find offset")') write(*,*) stop 10 continue ! write derivatives and occupation numbers to file call rdmwritededn(dedn) deallocate(dedn) ! normalize gamma if sum of squares is greater than 1 sm=0.d0 do ik=1,nkpt do ist=1,nstsv sm=sm+wkpt(ik)*gamma(ist,ik)**2 end do end do if (sm > 1.d0) then t1=1.d0/sqrt(sm) gamma(:,:)=t1*gamma(:,:) end if ! find step size which keeps occupation numbers in the interval [0,occmax] tau=taurdmn 20 continue if (abs(tau) < eps) goto 30 do ik=1,nkpt do ist=1,nstsv t1=occsv(ist,ik)+tau*gamma(ist,ik) if (gamma(ist,ik) > 0.d0) then if (t1 > occmax+eps) then tau=0.75d0*tau goto 20 end if end if if (gamma(ist,ik) < 0.d0) then if (t1 < -eps) then tau=0.75d0*tau goto 20 end if end if end do end do 30 continue ! update occupation numbers and write to file do ik=1,nkpt do ist=1,nstsv occsv(ist,ik)=occsv(ist,ik)+tau*gamma(ist,ik) end do call putoccsv(filext,ik,occsv(:,ik)) end do deallocate(gamma) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmdkdc.f900000644000000000000000000000013014760372377014167 xustar0029 mtime=1740764415.20536376 30 atime=1740764414.108358064 29 ctime=1740764415.20536376 elk-10.4.5/src/rdmdkdc.f900000644002504400250440000000206014760372377016711 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmdkdc ! !INTERFACE: subroutine rdmdkdc ! !USES: use modmain use modrdm use modomp ! !DESCRIPTION: ! Calculates the derivative of kinetic energy w.r.t. the second-variational ! coefficients {\tt evecsv}. ! ! !REVISION HISTORY: ! Created October 2008 (Sharma) !EOP !BOC implicit none ! local variables integer ik,nthd ! allocatable arrays complex(8), allocatable :: evecsv(:,:),kmat(:,:) call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv,kmat) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv),kmat(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt call getevecsv(filext,ik,vkl(:,ik),evecsv) call getkmat(ik,kmat) call zgemm('N','N',nstsv,nstsv,nstsv,zone,kmat,nstsv,evecsv,nstsv,zzero, & dkdc(:,:,ik),nstsv) end do !$OMP END DO deallocate(evecsv,kmat) !$OMP END PARALLEL call freethd(nthd) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmenergy.f900000644000000000000000000000013214760372377014555 xustar0030 mtime=1740764415.206363765 30 atime=1740764414.110358075 30 ctime=1740764415.206363765 elk-10.4.5/src/rdmenergy.f900000644002504400250440000000427114760372377017303 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2005-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmenergy ! !INTERFACE: subroutine rdmenergy ! !USES: use modmain use modrdm use modtest ! !DESCRIPTION: ! Calculates RDMFT total energy (free energy for finite temperatures). ! ! !REVISION HISTORY: ! Created 2008 (Sharma) ! Updated for free energy 2009 (Baldsiefen) !EOP !BOC implicit none ! local variables integer ik,ist,is,ias integer nr,nri,ir,i real(8) wo complex(8) z1 ! automatic arrays real(8) rfmt(npmtmax) ! allocatable arrays complex(8), allocatable :: evecsv(:,:) ! external functions real(8), external :: rfmtinp complex(8), external :: zdotc ! Coulomb energy from core states engyvcl=0.d0 do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) rfmt(1:npmt(is))=0.d0 i=1 if (spincore) then ! spin-polarised core do ir=1,nri rfmt(i)=rhocr(ir,ias,1)+rhocr(ir,ias,2) i=i+lmmaxi end do do ir=nri+1,nr rfmt(i)=rhocr(ir,ias,1)+rhocr(ir,ias,2) i=i+lmmaxo end do else ! spin-unpolarised core do ir=1,nri rfmt(i)=rhocr(ir,ias,1) i=i+lmmaxi end do do ir=nri+1,nr rfmt(i)=rhocr(ir,ias,1) i=i+lmmaxo end do end if engyvcl=engyvcl+rfmtinp(nr,nri,wr2mt(:,is),rfmt,vclmt(:,ias)) end do engykn=engykncr allocate(evecsv(nstsv,nstsv)) do ik=1,nkpt call getevecsv(filext,ik,vkl(:,ik),evecsv) do ist=1,nstsv wo=wkpt(ik)*occsv(ist,ik) ! Coulomb energy from valence states engyvcl=engyvcl+wo*dble(vclmat(ist,ist,ik)) ! kinetic energy from valence states z1=zdotc(nstsv,evecsv(:,ist),1,dkdc(:,ist,ik),1) engykn=engykn+wo*dble(z1) end do end do deallocate(evecsv) ! Madelung term engymad=0.d0 do ias=1,natmtot is=idxis(ias) engymad=engymad+0.5d0*spzn(is)*(vclmt(1,ias)-vcln(1,is))*y00 end do ! exchange-correlation energy call rdmengyxc ! total energy engytot=0.5d0*engyvcl+engymad+engykn+engyx if (rdmtemp > 0.d0) then call rdmentropy engytot=engytot-rdmtemp*rdmentrpy end if ! write total energy to test file call writetest(300,'RDMFT total energy',tol=1.d-6,rv=engytot) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmwritededn.f900000644000000000000000000000012714760372377015255 xustar0029 mtime=1740764415.20736377 29 atime=1740764414.11135808 29 ctime=1740764415.20736377 elk-10.4.5/src/rdmwritededn.f900000644002504400250440000000203714760372377017775 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU Lesser General Public ! License. See the file COPYING for license details. !BOP ! !ROUTINE: rdmwritededn ! !INTERFACE: subroutine rdmwritededn(dedn) ! !USES: use modmain use modrdm ! !INPUT/OUTPUT PARAMETERS: ! dedn : derivative of energy (in,real(nstsv,nkpt)) ! !DESCRIPTION: ! Writes the derivative of total energy with respect to occupation numbers to ! file {\tt RDM\_DEDN.OUT}. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments real(8), intent(in) :: dedn(nstsv,nkpt) ! local variables integer ik,ist open(50,file='RDM_DEDN.OUT',form='FORMATTED') write(50,'(I6," : nkpt")') nkpt write(50,'(I6," : nstsv")') nstsv do ik=1,nkpt write(50,*) write(50,'(I6,3G18.10," : k-point, vkl")') ik,vkl(:,ik) write(50,'(" (state, occupancy and derivative below)")') do ist=1,nstsv write(50,'(I6,4G18.10)') ist,occsv(ist,ik),-dedn(ist,ik) end do end do close(50) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmdedn.f900000644000000000000000000000013114760372377014175 xustar0030 mtime=1740764415.208363775 29 atime=1740764414.11335809 30 ctime=1740764415.208363775 elk-10.4.5/src/rdmdedn.f900000644002504400250440000000270014760372377016717 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmdedn ! !INTERFACE: subroutine rdmdedn(dedn) ! !USES: use modmain use modrdm use modomp ! !INPUT/OUTPUT PARAMETERS: ! dedn : free energy derivative (out,real(nstsv,nkpt)) ! !DESCRIPTION: ! Calculates the negative of the derivative of total free energy w.r.t. ! occupation numbers. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments real(8), intent(out) :: dedn(nstsv,nkpt) ! local variables integer ik,ist,nthd ! allocatable arrays complex(8), allocatable :: evecsv(:,:),c(:,:) call holdthd(nkpt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv,c,ist) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv),c(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! get eigenvectors from file call getevecsv(filext,ik,vkl(:,ik),evecsv) ! kinetic and Coulomb potential contribution call zgemm('C','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,dkdc(:,:,ik),nstsv, & zzero,c,nstsv) do ist=1,nstsv dedn(ist,ik)=-(dble(c(ist,ist))+dble(vclmat(ist,ist,ik))) end do end do !$OMP END DO deallocate(evecsv,c) !$OMP END PARALLEL call freethd(nthd) ! add exchange correlation contribution call rdmdexcdn(dedn) ! add entropic contribution if needed if (rdmtemp > 0.d0) call rdmdtsdn(dedn) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmdexcdn.f900000644000000000000000000000013214760372377014531 xustar0030 mtime=1740764415.210363785 30 atime=1740764414.115358101 30 ctime=1740764415.210363785 elk-10.4.5/src/rdmdexcdn.f900000644002504400250440000000420314760372377017252 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmdexcdn ! !INTERFACE: subroutine rdmdexcdn(dedn) ! !USES: use modmain use modrdm ! !INPUT/OUTPUT PARAMETERS: ! dedn : energy derivative (inout,real(nstsv,nkpt)) ! !DESCRIPTION: ! Calculates the derivative of the exchange-correlation energy w.r.t. ! occupation numbers and adds the result to the total. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments real(8), intent(inout) :: dedn(nstsv,nkpt) ! local variables integer ik1,ik2,jk,iv(3) integer ist1,ist2 ! parameter for calculating the functional derivatives real(8), parameter :: eps=1.d-12 real(8) t1,t2,t3,t4 ! allocatable arays real(8), allocatable :: vcl1221(:,:,:) if (rdmxctype == 0) return ! calculate the prefactor if (rdmxctype == 1) then t1=1.d0/occmax ! Power functional else if (rdmxctype == 2) then if (spinpol) then t1=rdmalpha else t1=2.d0*rdmalpha*(0.25d0)**rdmalpha end if else write(*,*) write(*,'("Error(rdmdexcdn): rdmxctype not defined : ",I8)') rdmxctype write(*,*) stop end if allocate(vcl1221(nstsv,nstsv,nkpt)) ! start loop over non-reduced k-points do ik1=1,nkptnr ! get the Coulomb matrix elements call getvcl1221(ik1,vcl1221) ! find the equivalent reduced k-point iv(:)=ivk(:,ik1) jk=ivkik(iv(1),iv(2),iv(3)) ! loop over reduced k-points do ik2=1,nkpt do ist1=1,nstsv do ist2=1,nstsv ! Hartree-Fock functional if (rdmxctype == 1) then t2=t1*occsv(ist1,jk) ! Power functional else if (rdmxctype == 2) then t3=sum(abs(vkl(:,ik2)-vkl(:,ik1))) if ((ist2 == ist1).and.(t3 < epslat)) then t2=(1.d0/occmax)*occsv(ist1,jk) else t3=max(occsv(ist2,ik2),eps) t4=max(occsv(ist1,jk),eps) t2=t1*(t4**rdmalpha)/(t3**(1.d0-rdmalpha)) end if end if dedn(ist2,ik2)=dedn(ist2,ik2)+t2*vcl1221(ist2,ist1,ik2) end do end do end do end do deallocate(vcl1221) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genvcl1223.f900000644000000000000000000000013214760372377014347 xustar0030 mtime=1740764415.211363791 30 atime=1740764414.116358106 30 ctime=1740764415.211363791 elk-10.4.5/src/genvcl1223.f900000644002504400250440000001170414760372377017074 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genvcl1223 ! !INTERFACE: subroutine genvcl1223(ikp,vcl1223) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ikp : k-point from non-reduced set (in,integer) ! vcl1223 : Coulomb matrix elements (out,complex(nstsv,nstsv,nstsv,nkpt)) ! !DESCRIPTION: ! Calculates Coulomb matrix elements of the type ! $$ V(1,2,2,3)=\int d^3r\,d^3r'\,\frac{\varphi_{i_1{\bf k}}^*({\bf r}) ! \varphi_{i_2{\bf k}'}({\bf r})\varphi_{i_2{\bf k}'}^*({\bf r}') ! \varphi_{i_3{\bf k}}({\bf r}')}{|{\bf r}-{\bf r}'|}. $$ ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments integer, intent(in) :: ikp complex(8), intent(out) :: vcl1223(nstsv,nstsv,nstsv,nkpt) ! local variables integer ik,ist1,ist2,ist3 integer iv(3),iq,ig real(8) vc(3) complex(8) z1 ! allocatable arrays real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqrmt(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:,:),crhoir(:,:) complex(4), allocatable :: cvclmt(:,:),cvclir(:) ! external functions complex(8), external :: zcfinp ! allocate local arrays allocate(vgqc(3,ngvc),gqc(ngvc),gclgq(ngvc)) allocate(jlgqrmt(0:lnpsd,ngvc,nspecies)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(ylmgq(lmmaxo,ngvc),sfacgq(ngvc,natmtot)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(crhomt(npcmtmax,natmtot,nstsv),crhoir(ngtc,nstsv)) allocate(cvclmt(npcmtmax,natmtot),cvclir(ngtc)) ! get the eigenvectors from file for non-reduced k-point ikp call getevecfv(filext,0,vkl(:,ikp),vgkl(:,:,1,ikp),evecfv) call getevecsv(filext,0,vkl(:,ikp),evecsv) ! find the matching coefficients call match(ngk(1,ikp),vgkc(:,:,1,ikp),gkc(:,1,ikp),sfacgk(:,:,1,ikp),apwalm) ! calculate the wavefunctions for all states of passed non-reduced k-point ikp call genwfsv_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ikp),igkig(:,1,ikp),& apwalm,evecfv,evecsv,wfmt2,ngtc,wfir2) ! start loop over reduced k-point set do ik=1,nkpt ! determine the q-vector iv(:)=ivk(:,ik)-ivk(:,ikp) iv(:)=modulo(iv(:),ngridk(:)) ! check if the q-point is in user-defined set iv(:)=iv(:)*ngridq(:) if (any(mod(iv(:),ngridk(:)) /= 0)) cycle iv(:)=iv(:)/ngridk(:) iq=ivqiq(iv(1),iv(2),iv(3)) vc(:)=vkc(:,ik)-vkc(:,ikp) do ig=1,ngvc ! determine the G+q-vectors vgqc(1:3,ig)=vgc(1:3,ig)+vc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! structure factors for G+q call gensfacgp(ngvc,vgqc,ngvc,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngvc,gqc,gclgq) ! compute the required spherical Bessel functions call genjlgprmt(lnpsd,ngvc,gqc,ngvc,jlgqrmt) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! calculate the wavefunctions for all states of the reduced k-point call genwfsv_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ik),igkig(:,1,ik),& apwalm,evecfv,evecsv,wfmt1,ngtc,wfir1) !----------------------------------------------! ! valence-valence-valence contribution ! !----------------------------------------------! do ist2=1,nstsv do ist1=1,nstsv ! calculate the complex overlap density for all states call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist2),wfir2(:,:,ist2), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt(:,:,ist1),crhoir(:,ist1)) end do do ist3=1,nstsv ! compute the Coulomb potential call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax, & crhomt(:,:,ist3),cvclmt) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gqc, & gclgq,ngvc,jlgqrmt,ylmgq,sfacgq,crhoir(:,ist3),npcmtmax,cvclmt,cvclir) cvclir(1:ngtc)=cvclir(1:ngtc)*cfrc(1:ngtc) do ist1=ist3,nstsv z1=zcfinp(crhomt(:,:,ist1),crhoir(:,ist1),cvclmt,cvclir) vcl1223(ist1,ist3,ist2,ik)=wqptnr*z1 end do end do end do ! calculate the lower diagonal do ist1=1,nstsv do ist3=1,ist1-1 vcl1223(ist3,ist1,1:nstsv,ik)=conjg(vcl1223(ist1,ist3,1:nstsv,ik)) end do end do ! end loop over reduced k-point set end do deallocate(vgqc,gqc,gclgq,jlgqrmt) deallocate(apwalm,evecfv,evecsv,ylmgq,sfacgq) deallocate(wfmt1,wfmt2,wfir1,wfir2) deallocate(crhomt,crhoir,cvclmt,cvclir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/getvcl1221.f900000644000000000000000000000013214760372377014353 xustar0030 mtime=1740764415.212363796 30 atime=1740764414.118358116 30 ctime=1740764415.212363796 elk-10.4.5/src/getvcl1221.f900000644002504400250440000000173514760372377017103 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: getvcl1221 ! !INTERFACE: subroutine getvcl1221(ikp,vcl1221) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ikp : k-point from non-reduced set (in,integer) ! vcl1221 : Coulomb matrix elements (out,real(nstsv,nstsv,nkpt)) ! !DESCRIPTION: ! Retrieves Coulomb matrix elements of the type $V(1,2,2,1)$ from the file ! {\tt VCL1221.OUT}. ! ! !REVISION HISTORY: ! Created 2009 (Sharma) !EOP !BOC implicit none ! arguments integer, intent(in) :: ikp real(8), intent(out) :: vcl1221(nstsv,nstsv,nkpt) ! local variables integer recl ! determine record length inquire(iolength=recl) vcl1221 !$OMP CRITICAL(u260) open(260,file='VCL1221.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(260,rec=ikp) vcl1221 close(260) !$OMP END CRITICAL(u260) end subroutine !EOC elk-10.4.5/src/PaxHeaders/getvcl1223.f900000644000000000000000000000013214760372377014355 xustar0030 mtime=1740764415.213363801 30 atime=1740764414.120358127 30 ctime=1740764415.213363801 elk-10.4.5/src/getvcl1223.f900000644002504400250440000000175714760372377017111 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: getvcl1223 ! !INTERFACE: subroutine getvcl1223(ikp,vcl1223) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ikp : k-point from non-reduced set (in,integer) ! vcl1223 : Coulomb matrix elements (out,complex(nstsv,nstsv,nstsv,nkpt)) ! !DESCRIPTION: ! Retrieves Coulomb matrix elements of the type $V(1,2,2,3)$ from the file ! {\tt VCL1223.OUT}. ! ! !REVISION HISTORY: ! Created 2009 (Sharma) !EOP !BOC implicit none ! arguments integer, intent(in) :: ikp complex(8), intent(out) :: vcl1223(nstsv,nstsv,nstsv,nkpt) ! local variables integer recl ! determine record length inquire(iolength=recl) vcl1223 !$OMP CRITICAL(u262) open(262,file='VCL1223.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(262,rec=ikp) vcl1223 close(262) !$OMP END CRITICAL(u262) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writevcl1221.f900000644000000000000000000000013214760372377014726 xustar0030 mtime=1740764415.215363811 30 atime=1740764414.121358132 30 ctime=1740764415.215363811 elk-10.4.5/src/writevcl1221.f900000644002504400250440000000300514760372377017446 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writevcl1221 ! !INTERFACE: subroutine writevcl1221 ! !USES: use modmain use modmpi use modomp ! !DESCRIPTION: ! Generates Coulomb matrix elements of the type $V(1,2,2,1)$ and outputs them ! to the file {\tt VCL1221.OUT}. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! allocatable arrays real(8), allocatable :: vcl1221(:,:,:) integer recl,ik,nthd ! determine record length for vcl1221 and open file allocate(vcl1221(nstsv,nstsv,nkpt)) inquire(iolength=recl) vcl1221 deallocate(vcl1221) open(260,file='VCL1221.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(vcl1221) & !$OMP NUM_THREADS(nthd) allocate(vcl1221(nstsv,nstsv,nkpt)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(writevcl1221_) write(*,'("Info(writevcl1221): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(writevcl1221_) ! calculate Coulomb matrix elements of the type V(1,2,2,1) call genvcl1221(ik,vcl1221) !$OMP CRITICAL(u260) write(260,rec=ik) vcl1221 !$OMP END CRITICAL(u260) end do !$OMP END DO deallocate(vcl1221) !$OMP END PARALLEL call freethd(nthd) close(260) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writevcl1223.f900000644000000000000000000000013214760372377014730 xustar0030 mtime=1740764415.216363817 30 atime=1740764414.123358142 30 ctime=1740764415.216363817 elk-10.4.5/src/writevcl1223.f900000644002504400250440000000417514760372377017461 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writevcl1223 ! !INTERFACE: subroutine writevcl1223 ! !USES: use modmain use modmpi use modomp ! !DESCRIPTION: ! Generates Coulomb matrix elements of the type $V(1,2,2,3)$ and outputs them ! to the file {\tt VCL1223.OUT}. Also writes the real diagonal of this matrix, ! $V(1,2,2,1)$, to {\tt VCL1221.OUT}. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! local variables integer ik,ist,recl,nthd ! allocatable arrays real(8), allocatable :: vcl1221(:,:,:) complex(8), allocatable :: vcl1223(:,:,:,:) ! determine record length for vcl1221 and open file allocate(vcl1221(nstsv,nstsv,nkpt)) inquire(iolength=recl) vcl1221 deallocate(vcl1221) open(260,file='VCL1221.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) ! determine record length for vcl1223 and open file allocate(vcl1223(nstsv,nstsv,nstsv,nkpt)) inquire(iolength=recl) vcl1223 deallocate(vcl1223) open(262,file='VCL1223.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(vcl1221,vcl1223,ist) & !$OMP NUM_THREADS(nthd) allocate(vcl1221(nstsv,nstsv,nkpt),vcl1223(nstsv,nstsv,nstsv,nkpt)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(writevcl1223_) write(*,'("Info(writevcl1223): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(writevcl1223_) ! calculate Coulomb matrix elements of the type V(1,2,2,3) call genvcl1223(ik,vcl1223) ! make a copy of the diagonal elements V(1,2,2,1) do ist=1,nstsv vcl1221(ist,:,:)=dble(vcl1223(ist,ist,:,:)) end do !$OMP CRITICAL(u260) write(260,rec=ik) vcl1221 !$OMP END CRITICAL(u260) !$OMP CRITICAL(u262) write(262,rec=ik) vcl1223 !$OMP END CRITICAL(u262) end do !$OMP END DO deallocate(vcl1221,vcl1223) !$OMP END PARALLEL call freethd(nthd) close(260) close(262) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmdexcdc.f900000644000000000000000000000013214760372377014516 xustar0030 mtime=1740764415.217363822 30 atime=1740764414.125358153 30 ctime=1740764415.217363822 elk-10.4.5/src/rdmdexcdc.f900000644002504400250440000000463714760372377017252 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmdexcdc ! !INTERFACE: subroutine rdmdexcdc(dedc) ! !USES: use modmain use modrdm ! !INPUT/OUTPUT PARAMETERS: ! dedc : energy derivative (inout,complex(nstsv,nstsv,nkpt)) ! !DESCRIPTION: ! Calculates the derivative of the exchange-correlation energy w.r.t. ! {\tt evecsv} and adds the result to the total. ! ! !REVISION HISTORY: ! Created 2008 (Sharma) !EOP !BOC implicit none ! arguments complex(8), intent(inout) :: dedc(nstsv,nstsv,nkpt) ! local variables integer ik1,ik2,jk,iv(3) integer ist1,ist2,ist3,ist4 real(8) t1,t2,t3 ! allocatable arrays complex(8), allocatable :: vcl1223(:,:,:,:),evecsv(:,:) if (rdmxctype == 0) return ! calculate the prefactor if (rdmxctype == 1) then ! Hartree-Fock functional t1=1.d0/occmax else if (rdmxctype == 2) then ! Power functional if (spinpol) then t1=1.d0 else t1=2.d0*(0.25d0)**rdmalpha end if else write(*,*) write(*,'("Error(rdmdexcdc): rdmxctype not defined : ",I8)') rdmxctype write(*,*) stop end if allocate(vcl1223(nstsv,nstsv,nstsv,nkpt)) allocate(evecsv(nstsv,nstsv)) ! start loop over non-reduced k-points do ik1=1,nkptnr ! get the Coulomb matrix elements call getvcl1223(ik1,vcl1223) ! find the equivalent reduced k-point iv(:)=ivk(:,ik1) jk=ivkik(iv(1),iv(2),iv(3)) ! start loop over reduced k-points do ik2=1,nkpt ! get the eigenvectors from file call getevecsv(filext,ik2,vkl(:,ik2),evecsv) do ist4=1,nstsv do ist3=1,nstsv do ist2=1,nstsv do ist1=1,nstsv if (rdmxctype == 1) then ! Hartree-Fock functional t2=t1*occsv(ist3,ik2)*occsv(ist4,jk) else if (rdmxctype == 2) then ! Power functional t3=sum(abs(vkl(:,ik2)-vkl(:,ik1))) if ((ist3 == ist4).and.(t3 < epslat)) then t2=(1.d0/occmax)*occsv(ist4,jk)**2 else t2=t1*(occsv(ist3,ik2)*occsv(ist4,jk))**rdmalpha end if end if dedc(ist2,ist3,ik2)=dedc(ist2,ist3,ik2)-t2*evecsv(ist2,ist1)* & vcl1223(ist1,ist3,ist4,ik2) end do end do end do end do ! end loop over reduced k-points end do ! end loop over non-reduced k-points end do deallocate(vcl1223,evecsv) end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmdtsdn.f900000644000000000000000000000013214760372377014400 xustar0030 mtime=1740764415.218363827 30 atime=1740764414.127358163 30 ctime=1740764415.218363827 elk-10.4.5/src/rdmdtsdn.f900000644002504400250440000000164014760372377017123 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 T. Baldsiefen, S. Sharma, J. K. Dewhurst and ! E. K. U. Gross. This file is distributed under the terms of the GNU Lesser ! General Public License. See the file COPYING for license details. !BOP ! !ROUTINE: rdmdtsdn ! !INTERFACE: subroutine rdmdtsdn(dedn) ! !USES: use modmain use modrdm ! !INPUT/OUTPUT PARAMETERS: ! dedn : energy derivative (inout,real(nstsv,nkpt)) ! !DESCRIPTION: ! Calculates the derivative of the entropic contribution to the free energy ! with respect to the occupation numbers and adds it to the total. ! ! !REVISION HISTORY: ! Created 2008 (Baldsiefen) !EOP !BOC implicit none ! arguments real(8), intent(inout) :: dedn(nstsv,nkpt) ! local variables integer ik,ist real(8) t1 do ik=1,nkpt do ist=1,nstsv t1=max(occsv(ist,ik),epsocc) t1=min(t1,occmax-epsocc) dedn(ist,ik)=dedn(ist,ik)-rdmtemp*kboltz*log(t1/(occmax-t1)) end do end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmentropy.f900000644000000000000000000000013214760372377014764 xustar0030 mtime=1740764415.220363837 30 atime=1740764414.129358173 30 ctime=1740764415.220363837 elk-10.4.5/src/rdmentropy.f900000644002504400250440000000156014760372377017510 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2008 T. Baldsiefen, S. Sharma, J. K. Dewhurst and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. !BOP ! !ROUTINE: rdmentropy ! !INTERFACE: subroutine rdmentropy ! !USES: use modmain use modrdm ! !DESCRIPTION: ! Calculates RDMFT entropy $S=-\sum_i n_i\log(n_i/n_{\rm max}) ! +(n_{\rm max}-n_i)\log(1-n_i/n_{\rm max})$, where $n_{\rm max}$ is the ! maximum allowed occupancy (1 or 2). ! ! !REVISION HISTORY: ! Created 2008 (Baldsiefen) !EOP !BOC implicit none ! local variables integer ik,ist real(8) t1 rdmentrpy=0.d0 do ik=1,nkpt do ist=1,nstsv t1=max(occsv(ist,ik),epsocc) t1=min(t1,occmax-epsocc) rdmentrpy=rdmentrpy-wkpt(ik)*(t1*log(t1/occmax) & +(occmax-t1)*log(1.d0-t1/occmax)) end do end do rdmentrpy=kboltz*rdmentrpy end subroutine !EOC elk-10.4.5/src/PaxHeaders/rdmeval.f900000644000000000000000000000013214760372377014213 xustar0030 mtime=1740764415.221363843 30 atime=1740764414.131358184 30 ctime=1740764415.221363843 elk-10.4.5/src/rdmeval.f900000644002504400250440000000165014760372377016737 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: rdmeval ! !INTERFACE: subroutine rdmeval ! !USES: use modmain use modrdm ! !DESCRIPTION: ! RDMFT eigenvalues are determined by calculating the derivative of the total ! energy with respect to the occupation number at half the maximum occupancy ! ($n_{\rm max}/2$). ! ! !REVISION HISTORY: ! Created 2009 (Sharma) !EOP !BOC implicit none ! local variables integer ik,ist real(8) t1 ! allocatable arrays real(8), allocatable :: dedn(:,:) allocate(dedn(nstsv,nkpt)) do ik=1,nkpt do ist=1,nstsv t1=occsv(ist,ik) occsv(ist,ik)=occmax/2.d0 call rdmdedn(dedn) evalsv(ist,ik)=-dedn(ist,ik) occsv(ist,ik)=t1 end do call putevalsv(filext,ik,evalsv(:,ik)) end do deallocate(dedn) end subroutine !EOC elk-10.4.5/src/PaxHeaders/genvcl1221.f900000644000000000000000000000013214760372377014345 xustar0030 mtime=1740764415.222363848 30 atime=1740764414.132358189 30 ctime=1740764415.222363848 elk-10.4.5/src/genvcl1221.f900000644002504400250440000001110714760372377017067 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genvcl1221 ! !INTERFACE: subroutine genvcl1221(ikp,vcl1221) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: ! ikp : k-point from non-reduced set (in,integer) ! vcl1221 : Coulomb matrix elements (out,real(nstsv,nstsv,nkpt)) ! !DESCRIPTION: ! Calculates the Coulomb matrix elements of the type $V(1,2,2,1)$. See the ! routine {\tt genvcl1223} for details. ! ! !REVISION HISTORY: ! Created June 2008 (Sharma) !EOP !BOC implicit none ! arguments integer, intent(in) :: ikp real(8), intent(out) :: vcl1221(nstsv,nstsv,nkpt) ! local variables integer ik,ist1,ist2 integer iv(3),iq,ig real(8) vc(3) complex(8) z1 ! allocatable arrays real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqrmt(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:),crhoir(:) complex(4), allocatable :: cvclmt(:,:),cvclir(:) ! external functions complex(8), external :: zcfinp ! allocate local arrays allocate(vgqc(3,ngvc),gqc(ngvc),gclgq(ngvc)) allocate(jlgqrmt(0:lnpsd,ngvc,nspecies)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(ylmgq(lmmaxo,ngvc),sfacgq(ngvc,natmtot)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(crhomt(npcmtmax,natmtot),crhoir(ngtc)) allocate(cvclmt(npcmtmax,natmtot),cvclir(ngtc)) ! get the eigenvectors from file for non-reduced k-point ikp call getevecfv(filext,0,vkl(:,ikp),vgkl(:,:,1,ikp),evecfv) call getevecsv(filext,0,vkl(:,ikp),evecsv) ! find the matching coefficients call match(ngk(1,ikp),vgkc(:,:,1,ikp),gkc(:,1,ikp),sfacgk(:,:,1,ikp),apwalm) ! calculate the wavefunctions for all states of passed non-reduced k-point ikp call genwfsv_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ikp),igkig(:,1,ikp),& apwalm,evecfv,evecsv,wfmt2,ngtc,wfir2) ! start loop over reduced k-point set do ik=1,nkpt ! determine the q-vector iv(1:3)=ivk(1:3,ik)-ivk(1:3,ikp) iv(1:3)=modulo(iv(1:3),ngridk(1:3)) ! check if the q-point is in user-defined set iv(1:3)=iv(1:3)*ngridq(1:3) if (any(mod(iv(1:3),ngridk(1:3)) /= 0)) cycle iv(1:3)=iv(1:3)/ngridk(1:3) iq=ivqiq(iv(1),iv(2),iv(3)) vc(1:3)=vkc(1:3,ik)-vkc(1:3,ikp) do ig=1,ngvc ! determine the G+q-vectors vgqc(1:3,ig)=vgc(1:3,ig)+vc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! structure factors for G+q call gensfacgp(ngvc,vgqc,ngvc,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngvc,gqc,gclgq) ! compute the required spherical Bessel functions call genjlgprmt(lnpsd,ngvc,gqc,ngvc,jlgqrmt) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! get the eigenvectors from file call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! calculate the wavefunctions for all states of the reduced k-point call genwfsv_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ik),igkig(:,1,ik),& apwalm,evecfv,evecsv,wfmt1,ngtc,wfir1) !----------------------------------------------! ! valence-valence-valence contribution ! !----------------------------------------------! do ist1=1,nstsv do ist2=1,nstsv ! calculate the complex overlap density call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist2),wfir2(:,:,ist2), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt,crhoir) ! compute the potential and G=0 coefficient of the density call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax,crhomt,cvclmt) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gqc, & gclgq,ngvc,jlgqrmt,ylmgq,sfacgq,crhoir,npcmtmax,cvclmt,cvclir) cvclir(1:ngtc)=cvclir(1:ngtc)*cfrc(1:ngtc) z1=zcfinp(crhomt,crhoir,cvclmt,cvclir) vcl1221(ist1,ist2,ik)=wqptnr*dble(z1) ! end loop over ist2 end do ! end loop over ist1 end do ! end loop over reduced k-point set end do deallocate(vgqc,gqc,gclgq,jlgqrmt) deallocate(apwalm,evecfv,evecsv,ylmgq,sfacgq) deallocate(wfmt1,wfmt2,wfir1,wfir2) deallocate(crhomt,crhoir,cvclmt,cvclir) end subroutine !EOC elk-10.4.5/src/PaxHeaders/gwdmat.f900000644000000000000000000000013214760372377014044 xustar0030 mtime=1740764415.224363858 30 atime=1740764414.134358199 30 ctime=1740764415.224363858 elk-10.4.5/src/gwdmat.f900000644002504400250440000000304014760372377016563 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gwdmat use modmain use modgw use modmpi use modomp implicit none ! local variables integer ik,lp,nthd ! initialise universal variables call init0 call init1 call init3 ! read Fermi energy from file call readfermi ! get the eigenvalues from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) end do ! determine the GW Fermi energy call gwefermi ! compute the GW density matrices and write the natural orbitals and occupation ! numbers to EVECSV.OUT and OCCSV.OUT, respectively call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call gwdmatk(ik) end do !$OMP END PARALLEL DO call freethd(nthd) ! broadcast occupation number array to every MPI process if (np_mpi > 1) then do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(occsv(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) end do end if if (mp_mpi) then ! write the occupation numbers to file do ik=1,nkpt call putoccsv(filext,ik,occsv(:,ik)) end do write(*,*) write(*,'("Info(gwdmat):")') write(*,'(" GW density matrices determined for each k-point")') write(*,*) write(*,'(" Natural orbitals and occupation numbers written to")') write(*,'(" EVECSV.OUT and OCCSV.OUT, respectively")') end if end subroutine elk-10.4.5/src/PaxHeaders/gwlocal.f900000644000000000000000000000013114760372377014210 xustar0030 mtime=1740764415.225363863 29 atime=1740764414.13635821 30 ctime=1740764415.225363863 elk-10.4.5/src/gwlocal.f900000644002504400250440000000364614760372377016744 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine gwlocal(vmt,vir,bmt,bir) use modmain use modomp implicit none ! arguments real(8), intent(out) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(out) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) ! local variables integer idm,is,ias,nthd integer nrc,nrci,npc call holdthd(natmtot+1,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(ias,is) & !$OMP PRIVATE(nrc,nrci,npc,idm) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! convert exchange-correlation potential to a coarse radial mesh call rfmtftoc(nrc,nrci,vxcmt(:,ias),vmt(:,ias)) ! negate because V_xc should be removed from the self-energy vmt(1:npc,ias)=-vmt(1:npc,ias) ! convert to spherical coordinates call rbshtip(nrc,nrci,vmt(:,ias)) ! multiply by radial integration weights call rfcmtwr(nrc,nrci,wr2cmt(:,is),vmt(:,ias)) end do !$OMP END DO NOWAIT ! multiply -V_xc by the characteristic function and convert to coarse grid !$OMP SINGLE call rfirftoc(vxcir,vir) vir(1:ngtc)=-vir(1:ngtc) !$OMP END SINGLE NOWAIT ! do the same for B_xc in the spin-polarised case if (spinpol) then do idm=1,ndmag !$OMP DO SCHEDULE(DYNAMIC) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) call rfmtftoc(nrc,nrci,bxcmt(:,ias,idm),bmt(:,ias,idm)) bmt(1:npc,ias,idm)=-bmt(1:npc,ias,idm) call rbshtip(nrc,nrci,bmt(:,ias,idm)) call rfcmtwr(nrc,nrci,wr2cmt(:,is),bmt(:,ias,idm)) end do !$OMP END DO NOWAIT end do !$OMP SINGLE do idm=1,ndmag call rfirftoc(bxcir(:,idm),bir(:,idm)) bir(1:ngtc,idm)=-bir(1:ngtc,idm) end do !$OMP END SINGLE end if !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/genwgw.f900000644000000000000000000000013114760372377014056 xustar0030 mtime=1740764415.226363869 29 atime=1740764414.13835822 30 ctime=1740764415.226363869 elk-10.4.5/src/genwgw.f900000644002504400250440000000331014760372377016576 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine genwgw use modmain use modgw implicit none ! local variables integer ik,iw,jw,n real(8) de,t0,t1 t0=kboltz*tempk if (wmaxgw <= 0.d0) then ! read the Fermi energy from file call readfermi ! find the maximum eigenvalue range over all k-points do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) end do de=maxval(abs(evalsv(1:nstsv,1:nkpt)-efermi)) wmaxgw=abs(wmaxgw)*de end if ! number of Matsubara frequencies t1=pi*t0 nwgw=2*nint(wmaxgw/t1) nwgw=max(nwgw,2) call nfftifc(npfftw,1,nwgw) ! determine integer ranges for grid intwgw(1)=nwgw/2-nwgw+1 intwgw(2)=nwgw/2 if (allocated(iwfft)) deallocate(iwfft) allocate(iwfft(intwgw(1):intwgw(2))) if (allocated(wgw)) deallocate(wgw) allocate(wgw(intwgw(1):intwgw(2))) do iw=intwgw(1),intwgw(2) if (iw >= 0) then jw=iw else jw=nwgw+iw end if iwfft(iw)=jw+1 wgw(iw)=dble(iw)*t1 end do n=minval(abs(intwgw(1:2))) if (n == 0) then write(*,*) write(*,'("Error(genwgw): not enough Matsubara frequencies")') write(*,'("Increase wmaxgw")') write(*,*) stop end if if (mod(n,2) == 0) then nwbs=n nwfm=n-1 else nwfm=n nwbs=n-1 end if ! store the complex fermionic frequencies if (allocated(wfm)) deallocate(wfm) allocate(wfm(0:nwfm)) do iw=-nwfm,nwfm,2 jw=(iw+nwfm)/2 wfm(jw)=cmplx(0.d0,wgw(iw),8) end do ! store the complex response function frequencies nwrf=nwbs+1 if (allocated(wrf)) deallocate(wrf) allocate(wrf(nwrf)) do iw=-nwbs,nwbs,2 jw=(iw+nwbs)/2+1 wrf(jw)=cmplx(0.d0,wgw(iw),8) end do end subroutine elk-10.4.5/src/PaxHeaders/gwtails.f900000644000000000000000000000013214760372377014233 xustar0030 mtime=1740764415.227363874 30 atime=1740764414.139358225 30 ctime=1740764415.227363874 elk-10.4.5/src/gwtails.f900000644002504400250440000000432214760372377016756 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 A. Davydov, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: gwtails ! !INTERFACE: pure complex(8) function gwtails(ge) ! !USES: use modmain use modgw ! !INPUT/OUTPUT PARAMETERS: ! ge : Green's function at the Matsubara end points (in,complex(4)) ! !DESCRIPTION: ! Sums the tails of the Green's function over the Matsubara frequencies as ! part of the evaluation of the density matrix. Thus if the Green's function ! $G(ij{\bf k},\omega_n)$ has been determined numerically over all Fermionic ! Matsubara frequencies up to $\pm \omega_{N_{\rm F}}$, then the density ! matrix is approximated by ! $$ \gamma_{ij{\bf k}}=\frac{1}{\beta}\sum_{n\;{\rm odd}}^{\pm N_{\rm F}} ! \left[G(ij{\bf k},\omega_n)+\frac{a_2}{\omega_n^2} ! -\frac{a_4}{\omega_n^4}\right]+\frac{1}{\beta}\left[\frac{\beta}{2}a_1 ! -\frac{\beta^2}{4}a_2+\frac{\beta^4}{48}a_4\right], $$ ! where $a_1$, $a_2$ and $a_4$ are chosen so that the Green's function is ! equal to ! $$ g(z)=\frac{a_1}{z}+\frac{a_2}{z^2}+\frac{a_3}{z^3}+\frac{a_4}{z^4} $$ ! at the points $n\in \{-n_{\rm F}, -n_{\rm F}+2, n_{\rm F}-2, n_{\rm F}\}$. ! ! !REVISION HISTORY: ! Created April 2018 (A. Davydov) ! Increased Laurent series order to 4, December 2023 (JKD) !EOP !BOC implicit none ! arguments complex(8), intent(in) :: ge(4) ! local variables integer iw real(8) sm2,sm4,t1,t2,t3 real(8) c2,c3,c4,d2,d3,d4 complex(8) a1,a2,a4,z1,z2 ! π / β t1=pi*kboltz*tempk t2=1.d0/(8.d0*dble(nwfm-1)) t3=dble(nwfm) c2=t3**2 c3=c2*t3 c4=c3*t3 t3=dble(nwfm-2) d2=t3**2 d3=d2*t3 d4=d3*t3 ! determine the coefficients a1, a2 and a4 a1=(d3*(ge(2)-ge(3))+c3*(ge(4)-ge(1)))*t1*t2 a1=zi*a1 z1=ge(2)+ge(3) z2=ge(1)+ge(4) t3=t1**2 a2=(d4*z1-c4*z2)*t3*t2 t3=t3**2 a4=(d2*z1-c2*z2)*c2*d2*t3*t2 ! evaluate the sums analytically over all Matsubara frequencies t1=1.d0/(2.d0*kboltz*tempk) t2=t1**2 gwtails=a1*t1-a2*t2+a4*(t2**2)/3.d0 ! remove the contributions over the finite set of frequencies sm2=0.d0 sm4=0.d0 do iw=0,nwfm t1=aimag(wfm(iw))**2 sm2=sm2+1.d0/t1 sm4=sm4+1.d0/t1**2 end do gwtails=gwtails+sm2*a2-sm4*a4 end function !EOC elk-10.4.5/src/PaxHeaders/minf_nm.f900000644000000000000000000000013214760372377014204 xustar0030 mtime=1740764415.228363879 30 atime=1740764414.141358236 30 ctime=1740764415.228363879 elk-10.4.5/src/minf_nm.f900000644002504400250440000000402314760372377016725 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2007 J. K. Dewhurst and D. W. H. Rankin. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine minf_nm(id,rd,n,x,maxit,iter,eps) implicit none ! arguments integer, intent(in) :: id(*) real(8), intent(in) :: rd(*) integer, intent(in) :: n real(8), intent(inout) :: x(n,n+1) integer, intent(in) :: maxit integer, intent(out) :: iter real(8), intent(in) :: eps ! local variables integer i,j,il,iu ! Nelder-Mead parmeters real(8), parameter :: alpha=1.d0,gamma=2.d0 real(8), parameter :: beta=0.5d0,sigma=0.5d0 real(8) fr,fe,fc,sm,t1 ! automatic arrays real(8) f(n+1),xm(n),xr(n),xe(n),xc(n) ! external functions real(8), external :: fmin_nm if (n < 1) then write(*,*) write(*,'("Error(minf_nm): n < 1 : ",I8)') n write(*,*) stop end if ! evaluate the function at each vertex do i=1,n+1 f(i)=fmin_nm(id,rd,x(:,i)) end do iter=0 10 continue iter=iter+1 if (iter >= maxit) return ! find the lowest and highest vertex il=1 iu=1 do i=2,n+1 if (f(i) < f(il)) il=i if (f(i) > f(iu)) iu=i end do ! check for convergence if ((f(iu)-f(il)) < eps) return ! compute the mean of the n lowest vertices t1=1.d0/dble(n) do i=1,n sm=0.d0 do j=1,iu-1 sm=sm+x(i,j) end do do j=iu+1,n+1 sm=sm+x(i,j) end do xm(i)=t1*sm end do xr(:)=xm(:)+alpha*(xm(:)-x(:,iu)) fr=fmin_nm(id,rd,xr) if (f(il) > fr) goto 30 if ((f(il) <= fr).and.(fr < f(iu))) then ! reflection x(:,iu)=xr(:) f(iu)=fr goto 10 else goto 40 end if 30 continue xe(:)=xm(:)+gamma*(xr(:)-xm(:)) fe=fmin_nm(id,rd,xe) if (fr > fe) then ! expansion x(:,iu)=xe(:) f(iu)=fe else ! reflection x(:,iu)=xr(:) f(iu)=fr end if goto 10 40 continue xc(:)=xm(:)+beta*(x(:,iu)-xm(:)) fc=fmin_nm(id,rd,xc) if (fc < f(iu)) then ! contraction x(:,iu)=xc(:) f(iu)=fc goto 10 end if ! shrinkage do j=1,il-1 x(:,j)=x(:,il)+sigma*(x(:,j)-x(:,il)) f(j)=fmin_nm(id,rd,x(1,j)) end do do j=il+1,n+1 x(:,j)=x(:,il)+sigma*(x(:,j)-x(:,il)) f(j)=fmin_nm(id,rd,x(1,j)) end do goto 10 end subroutine elk-10.4.5/src/PaxHeaders/acpole.f900000644000000000000000000000013214760372377014024 xustar0030 mtime=1740764415.229363884 30 atime=1740764414.142358241 30 ctime=1740764415.229363884 elk-10.4.5/src/acpole.f900000644002504400250440000000262714760372377016555 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine acpole(zm,zwr,zr) use modmain use modgw implicit none ! arguments complex(8), intent(in) :: zm(0:nwfm),zwr(nwplot) complex(8), intent(out) :: zr(nwplot) ! local variables integer, parameter :: maxit=1000 integer iter,iw integer n,n2,i,j real(8), parameter :: eps=1.d-5 ! allocatable arrays real(8), allocatable :: x(:,:) ! external functions complex(8), external :: zfpole n=2*npole+1 n2=2*n allocate(x(n2,n2+1)) ! intialise simplex x(:,:)=0.d0 ! fit the constant x(1,2)=0.5d0 x(2,3)=0.5d0 call minf_nm(1,zm,n2,x,maxit,iter,eps) ! fit the constant and the first pole x(3,1)=1.d0 do i=1,6 x(i,i+1)=x(i,1)+0.1d0 end do call minf_nm(1,zm,n2,x,maxit,iter,eps) ! fit the remaining poles one-by-one i=7 do j=2,npole x(i,1)=1.d0 x(i,i+1)=x(i,1)+0.1d0 i=i+1 x(i,i+1)=0.1d0 i=i+1 x(i,i+1)=0.1d0 i=i+1 x(i,i+1)=0.1d0 i=i+1 call minf_nm(1,zm,n2,x,maxit,iter,eps) end do ! fit the constant and the first pole again do i=1,6 x(i,i+1)=x(i,1)+0.1d0 end do call minf_nm(1,zm,n2,x,maxit,iter,eps) ! fit everything together if (npole > 1) then do i=1,n2 x(i,i+1)=x(i,1)+0.1d0 end do call minf_nm(1,zm,n2,x,maxit,iter,eps) end if do iw=1,nwplot zr(iw)=zfpole(x(:,1),zwr(iw)) end do deallocate(x) end subroutine elk-10.4.5/src/PaxHeaders/gwrhomag.f900000644000000000000000000000013214760372377014374 xustar0030 mtime=1740764415.231363895 30 atime=1740764414.144358251 30 ctime=1740764415.231363895 elk-10.4.5/src/gwrhomag.f900000644002504400250440000000500314760372377017114 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine gwrhomag use modmain use modgw use modmpi use modomp implicit none ! local variables integer ik,lp,nthd ! allocatable arrays real(8), allocatable :: vmt(:,:),vir(:) real(8), allocatable :: bmt(:,:,:),bir(:,:) complex(8), allocatable :: se(:,:,:) ! generate the momentum matrix elements call genpmat ! generate the inverse RPA response function call epsinv ! compute the matrix elements of -V_xc and -B_xc allocate(vmt(npcmtmax,natmtot),vir(ngtc)) if (spinpol) then allocate(bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag)) end if call gwlocal(vmt,vir,bmt,bir) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) if (mp_mpi) write(*,*) ! loop over reduced k-point set call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(se) & !$OMP NUM_THREADS(nthd) allocate(se(nstsv,nstsv,0:nwfm)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(gwrhomag_) write(*,'("Info(gwrhomag): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(gwrhomag_) ! determine the self-energy at the fermionic frequencies for current k-point call gwsefmk(ik,vmt,vir,bmt,bir,se) ! write the self-energy to file call putgwsefm(ik,se) end do !$OMP END DO deallocate(se) !$OMP END PARALLEL call freethd(nthd) deallocate(vmt,vir) if (spinpol) deallocate(bmt,bir) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! determine the GW Fermi energy call gwefermi ! compute the GW density matrices and write the natural orbitals and occupation ! numbers to EVECSV.OUT and OCCSV.OUT, respectively call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call gwdmatk(ik) end do !$OMP END PARALLEL DO call freethd(nthd) ! broadcast occupation number array to every MPI process if (np_mpi > 1) then do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(occsv(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) end do end if ! write the occupation numbers to file if (mp_mpi) then do ik=1,nkpt call putoccsv(filext,ik,occsv(:,ik)) end do end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! determine the density and magnetisation in the usual way call rhomag end subroutine elk-10.4.5/src/PaxHeaders/gwdmatk.f900000644000000000000000000000012614760372377014222 xustar0028 mtime=1740764415.2323639 30 atime=1740764414.146358262 28 ctime=1740764415.2323639 elk-10.4.5/src/gwdmatk.f900000644002504400250440000000523714760372377016750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gwdmatk(ik) use modmain use modgw use modomp implicit none ! arguments integer, intent(in) :: ik ! local variables integer ist,jst,iw,i,nthd real(8) e,t1 complex(8) z1 ! automatic arrays complex(8) gs(nstsv),g(nstsv,nstsv),ge(4,nstsv,nstsv) complex(8) evecsv(nstsv,nstsv),d(nstsv,nstsv),a(nstsv,nstsv) ! allocatable arrays complex(8), allocatable :: se(:,:,:) ! external functions complex(8), external :: gwtails ! read the self-energy from file allocate(se(nstsv,nstsv,0:nwfm)) call getgwsefm(ik,se) ! zero the density matrix d(1:nstsv,1:nstsv)=0.d0 ! loop over fermionic Matsubara frequencies call holdthd(nwfm+1,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(gs,g,ist,jst,e,z1,i) & !$OMP REDUCTION(+:d) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iw=0,nwfm ! compute the diagonal matrix G_s do ist=1,nstsv e=evalsv(ist,ik)-efermi gs(ist)=1.d0/(wfm(iw)-e) end do ! compute 1 - G_s Σ do ist=1,nstsv z1=-gs(ist) g(ist,1:nstsv)=z1*se(ist,1:nstsv,iw) g(ist,ist)=g(ist,ist)+1.d0 end do ! invert this matrix call zminv(nstsv,g) ! compute G = (1 - G_s Σ)⁻¹ G_s do jst=1,nstsv z1=gs(jst) g(1:nstsv,jst)=g(1:nstsv,jst)*z1 end do ! add to the density matrix d(1:nstsv,1:nstsv)=d(1:nstsv,1:nstsv)+g(1:nstsv,1:nstsv) ! store the Green's function at the end point frequencies i=0 if (iw == 0) i=1 if (iw == 1) i=2 if (iw == nwfm-1) i=3 if (iw == nwfm) i=4 if (i /= 0) ge(i,1:nstsv,1:nstsv)=g(1:nstsv,1:nstsv) end do !$OMP END PARALLEL DO call freethd(nthd) ! add the Matsubara tails analytically do jst=1,nstsv do ist=1,nstsv d(ist,jst)=d(ist,jst)+gwtails(ge(:,ist,jst)) end do end do ! multiply by 1/β t1=kboltz*tempk d(1:nstsv,1:nstsv)=t1*d(1:nstsv,1:nstsv) deallocate(se) ! make density matrix Hermitian do ist=1,nstsv do jst=1,ist-1 z1=0.5d0*(d(ist,jst)+conjg(d(jst,ist))) d(ist,jst)=z1 d(jst,ist)=conjg(z1) end do d(ist,ist)=dble(d(ist,ist)) end do ! diagonalise the density matrix for the natural orbitals and occupation numbers call eveqnzh(nstsv,nstsv,d,occsv(:,ik)) occsv(1:nstsv,ik)=occsv(1:nstsv,ik)*occmax ! get the second-variational eigenvectors from file call getevecsv(filext,ik,vkl(:,ik),evecsv) ! apply unitary transformation to the third-variational states so that they ! refer to the first-variational basis call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,d,nstsv,zzero,a,nstsv) ! write the density matrix to file as second-variational eigenvectors call putevecsv(filext,ik,a) end subroutine elk-10.4.5/src/PaxHeaders/gwefermi.f900000644000000000000000000000013214760372377014366 xustar0030 mtime=1740764415.233363905 30 atime=1740764414.147358267 30 ctime=1740764415.233363905 elk-10.4.5/src/gwefermi.f900000644002504400250440000000332014760372377017106 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 P. Elliott, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gwefermi use modmain use modgw use modmpi use modomp implicit none ! local variables logical done integer, parameter :: maxit=1000 integer ik,ist,it,nthd real(8) e0,e1,e,chg,chgk if (mp_mpi) then write(*,*) write(*,'("Info(gwefermi): finding the GW Fermi energy")') end if ! find minimum and maximum eigenvalues e0=evalsv(1,1) e1=e0 do ik=1,nkpt do ist=1,nstsv e=evalsv(ist,ik) if (e < e0) e0=e if (e > e1) e1=e end do end do done=.false. do it=1,maxit if (mp_mpi.and.(mod(it,10) == 0)) then write(*,'("Info(gwefermi): done ",I4," iterations")') it end if efermi=0.5d0*(e0+e1) chg=0.d0 ! begin parallel loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(chgk) REDUCTION(+:chg) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call gwchgk(ik,chgk) chg=chg+chgk end do !$OMP END PARALLEL DO call freethd(nthd) ! add charge from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,chg,1,mpi_double_precision,mpi_sum,mpicom, & ierror) end if if (chg < chgval) then e0=efermi else e1=efermi end if ! check for convergence if ((e1-e0) < 1.d-12) done=.true. ! broadcast done from master process to all other processes call mpi_bcast(done,1,mpi_logical,0,mpicom,ierror) if (done) return end do write(*,*) write(*,'("Warning(gwefermi): could not find GW Fermi energy")') end subroutine elk-10.4.5/src/PaxHeaders/dysonr.f900000644000000000000000000000013014760372377014075 xustar0029 mtime=1740764415.23436391 30 atime=1740764414.149358277 29 ctime=1740764415.23436391 elk-10.4.5/src/dysonr.f900000644002504400250440000000370414760372377016625 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine dysonr(ik,wr,sem,sf) use modmain use modgw use modomp implicit none ! arguments integer, intent(in) :: ik real(8), intent(in) :: wr(nwplot) complex(8), intent(in) :: sem(nstsv,nstsv,0:nwfm) real(8), intent(out) :: sf(nwplot) ! local variables integer ist,jst,iw,nthd real(8) w,e,sm,t1 complex(8) z1 ! allocatable arrays complex(8), allocatable :: ser(:,:,:),gs(:),g(:,:) allocate(ser(nstsv,nstsv,nwplot)) ser(1:nstsv,1:nstsv,1:nwplot)=0.d0 call holdthd(nstsv,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ist) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do jst=1,nstsv do ist=1,nstsv if (tsediag.and.(ist /= jst)) cycle ! perform numerical analytic continuation from the imaginary to the real axis call acgwse(ist,jst,sem,wr,ser) end do end do !$OMP END PARALLEL DO call freethd(nthd) ! solve the Dyson equation for each frequency call holdthd(nwplot,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(gs,g,w,ist,jst) & !$OMP PRIVATE(e,t1,z1,sm) & !$OMP NUM_THREADS(nthd) allocate(gs(nstsv),g(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do iw=1,nwplot w=wr(iw) ! compute the diagonal matrix Gₛ do ist=1,nstsv e=evalsv(ist,ik)-efermi t1=sign(swidth,e) gs(ist)=1.d0/cmplx(w-e,t1,8) end do ! compute 1 - Gₛ Σ do ist=1,nstsv z1=-gs(ist) g(ist,1:nstsv)=z1*ser(ist,1:nstsv,iw) g(ist,ist)=g(ist,ist)+1.d0 end do ! invert this matrix call zminv(nstsv,g) ! compute G = (1 - Gₛ Σ)⁻¹ Gₛ do jst=1,nstsv z1=gs(jst) g(1:nstsv,jst)=g(1:nstsv,jst)*z1 end do ! determine the spectral function sm=0.d0 do ist=1,nstsv sm=sm+abs(aimag(g(ist,ist))) end do sf(iw)=sm*occmax/pi end do !$OMP END DO deallocate(gs,g) !$OMP END PARALLEL call freethd(nthd) deallocate(ser) end subroutine elk-10.4.5/src/PaxHeaders/gwsefm.f900000644000000000000000000000013214760372377014051 xustar0030 mtime=1740764415.236363921 30 atime=1740764414.150358282 30 ctime=1740764415.236363921 elk-10.4.5/src/gwsefm.f900000644002504400250440000000437114760372377016600 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine gwsefm use modmain use modgw use modmpi use modomp implicit none ! local variables integer ik,nthd ! allocatable arrays real(8), allocatable :: vmt(:,:),vir(:) real(8), allocatable :: bmt(:,:,:),bir(:,:) complex(8), allocatable :: se(:,:,:) ! initialise universal variables call init0 call init1 call init2 call init3 ! read density and potentials from file call readstate ! generate the core wavefunctions and densities call gencore ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! write the momentum matrix elements in the second-variational basis to file call genpmat ! generate the inverse dielectric function and write to file call epsinv ! compute the matrix elements of -V_xc and -B_xc allocate(vmt(npcmtmax,natmtot),vir(ngtc)) if (spinpol) then allocate(bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag)) end if call gwlocal(vmt,vir,bmt,bir) if (mp_mpi) write(*,*) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! loop over reduced k-point set call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(se) & !$OMP NUM_THREADS(nthd) allocate(se(nstsv,nstsv,0:nwfm)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(gwsefm_) write(*,'("Info(gwsefm): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(gwsefm_) ! determine the self-energy at the fermionic frequencies for current k-point call gwsefmk(ik,vmt,vir,bmt,bir,se) ! write the self-energy to file call putgwsefm(ik,se) end do !$OMP END DO deallocate(se) !$OMP END PARALLEL call freethd(nthd) if (mp_mpi) then write(*,*) write(*,'("Info(gwsefm): GW self-energy at the fermionic frequencies & &written to GWSEFM.OUT")') end if deallocate(vmt,vir) if (spinpol) deallocate(bmt,bir) end subroutine elk-10.4.5/src/PaxHeaders/putgwsefm.f900000644000000000000000000000013214760372377014602 xustar0030 mtime=1740764415.237363926 30 atime=1740764414.152358293 30 ctime=1740764415.237363926 elk-10.4.5/src/putgwsefm.f900000644002504400250440000000157314760372377017332 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine putgwsefm(ik,se) use modmain use modgw use modramdisk implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: se(nstsv,nstsv,0:nwfm) ! local variables integer recl !$OMP CRITICAL(u280) ! write to RAM disk if required if (ramdisk) then call putrd('GWSEFM.OUT',ik,v1=vkl(1:3,ik),n1=nstsv,n2=nwfm, & nzv=nstsv*nstsv*(nwfm+1),zva=se) end if ! write to disk if required if (wrtdsk) then ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstsv,nwfm,se open(280,file='GWSEFM.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(280,rec=ik) vkl(1:3,ik),nstsv,nwfm,se close(280) end if !$OMP END CRITICAL(u280) end subroutine elk-10.4.5/src/PaxHeaders/getgwsefm.f900000644000000000000000000000013214760372377014551 xustar0030 mtime=1740764415.238363931 30 atime=1740764414.154358303 30 ctime=1740764415.238363931 elk-10.4.5/src/getgwsefm.f900000644002504400250440000000313614760372377017276 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine getgwsefm(ik,se) use modmain use modgw use modramdisk implicit none ! arguments integer, intent(in) :: ik complex(8), intent(out) :: se(nstsv,nstsv,0:nwfm) ! local variables logical tgs integer recl,nstsv_,nwfm_ real(8) vkl_(3),t1 !$OMP CRITICAL(u280) ! read from RAM disk if required if (ramdisk) then call getrd('GWSEFM.OUT',ik,tgs,v1=vkl_,n1=nstsv_,n2=nwfm_, & nzv=nstsv*nstsv*(nwfm+1),zva=se) if (tgs) goto 10 end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,nwfm_,se open(280,file='GWSEFM.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(280,rec=ik) vkl_,nstsv_,nwfm_,se close(280) 10 continue !$OMP END CRITICAL(u280) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getgwsefm): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" GWSEFM.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getgwsefm): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" GWSEFM.OUT : ",I8)') nstsv_ write(*,*) stop end if if (nwfm /= nwfm_) then write(*,*) write(*,'("Error(getgwsefm): differing nwfm for k-point ",I8)') ik write(*,'(" current : ",I8)') nwfm write(*,'(" GWSEFM.OUT : ",I8)') nwfm_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/polefit.f900000644000000000000000000000013214760372377014223 xustar0030 mtime=1740764415.239363936 30 atime=1740764414.155358308 30 ctime=1740764415.239363936 elk-10.4.5/src/polefit.f900000644002504400250440000000101614760372377016743 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function polefit(zfm,c) use modgw implicit none ! arguments complex(8), intent(in) :: zfm(0:nwfm),c(2*npole+1) ! local variables integer iw complex(8) z1 ! external functions complex(8), external :: zfpole polefit=0.d0 do iw=0,nwfm z1=zfm(iw)-zfpole(c,wfm(iw)) polefit=polefit+dble(z1)**2+aimag(z1)**2 end do end function elk-10.4.5/src/PaxHeaders/gwchgk.f900000644000000000000000000000013214760372377014033 xustar0030 mtime=1740764415.240363941 30 atime=1740764414.157358319 30 ctime=1740764415.240363941 elk-10.4.5/src/gwchgk.f900000644002504400250440000000342314760372377016557 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 P. Elliott, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gwchgk(ik,chgk) use modmain use modgw use modomp implicit none ! arguments integer, intent(in) :: ik real(8), intent(out) :: chgk ! local variables integer ist,iw,i,nthd real(8) e complex(8) z1 ! automatic arrays complex(8) gs(nstsv),g(nstsv,nstsv),ge(4,nstsv) ! allocatable arrays complex(8), allocatable :: se(:,:,:) ! external functions complex(8), external :: gwtails ! read the self-energy from file allocate(se(nstsv,nstsv,0:nwfm)) call getgwsefm(ik,se) ! zero the charge chgk=0.d0 ! loop over fermionic Matsubara frequencies call holdthd(nwfm+1,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(gs,g,ist,e,z1,i) & !$OMP REDUCTION(+:chgk) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iw=0,nwfm ! compute the diagonal matrix G_s do ist=1,nstsv e=evalsv(ist,ik)-efermi gs(ist)=1.d0/(wfm(iw)-e) end do ! compute 1 - G_s Σ do ist=1,nstsv z1=-gs(ist) g(ist,1:nstsv)=z1*se(ist,1:nstsv,iw) g(ist,ist)=g(ist,ist)+1.d0 end do ! invert this matrix call zminv(nstsv,g) ! take the trace of G = (1 - G_s Σ)⁻¹ G_s do ist=1,nstsv g(ist,ist)=g(ist,ist)*gs(ist) chgk=chgk+dble(g(ist,ist)) end do ! store the Green's function at the end point frequencies i=0 if (iw == 0) i=1 if (iw == 1) i=2 if (iw == nwfm-1) i=3 if (iw == nwfm) i=4 if (i /= 0) then do ist=1,nstsv ge(i,ist)=g(ist,ist) end do end if end do !$OMP END PARALLEL DO call freethd(nthd) ! add the Matsubara tails analytically do ist=1,nstsv chgk=chgk+dble(gwtails(ge(:,ist))) end do chgk=chgk*wkpt(ik)*occmax*kboltz*tempk deallocate(se) end subroutine elk-10.4.5/src/PaxHeaders/gwsefmk.f900000644000000000000000000000013214760372377014224 xustar0030 mtime=1740764415.242363952 30 atime=1740764414.159358329 30 ctime=1740764415.242363952 elk-10.4.5/src/gwsefmk.f900000644002504400250440000002275014760372377016754 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine gwsefmk(ikp,vmt,vir,bmt,bir,se) use modmain use modgw use modomp implicit none ! arguments integer, intent(in) :: ikp real(8), intent(in) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(in) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) complex(8), intent(out) :: se(nstsv,nstsv,0:nwfm) ! local variables integer ik,jk,ist1,ist2,ist3 integer iv(3),iq,ig,jg integer iw,jw,it,nthd real(8) vl(3),vc(3),wo,t1,t2 complex(8) z1 complex(4) c1 ! automatic arrays integer(omp_lock_kind) lock(nwgw) real(8) vgqc(3,ngvc),gqc(ngvc),gclgq(ngvc) complex(8) zfgq(ngrf) complex(4) cvclmt(npcmtmax,natmtot),cvclir(ngtc) ! allocatable arrays real(8), allocatable :: jlgqr(:,:,:),jlgqrmt(:,:,:) complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(4), allocatable :: wfmt1(:,:,:,:),wfir1(:,:,:) complex(4), allocatable :: wfmt2(:,:,:,:),wfir2(:,:,:) complex(4), allocatable :: crhomt(:,:,:),crhoir(:,:) complex(8), allocatable :: epsi(:,:,:),v(:,:),gs(:,:) complex(4), allocatable :: crgq(:,:,:),stau(:,:,:),wc(:,:),cv(:) ! external functions complex(8), external :: zcfinp ! allocate local arrays allocate(jlgqr(njcmax,nspecies,ngrf),jlgqrmt(0:lnpsd,ngvc,nspecies)) allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) allocate(ylmgq(lmmaxo,ngvc),sfacgq(ngvc,natmtot)) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) allocate(wfmt1(npcmtmax,natmtot,nspinor,nstsv),wfir1(ngtc,nspinor,nstsv)) allocate(wfmt2(npcmtmax,natmtot,nspinor,nstsv),wfir2(ngtc,nspinor,nstsv)) allocate(crhomt(npcmtmax,natmtot,nstsv),crhoir(ngtc,nstsv)) allocate(epsi(ngrf,ngrf,nwrf),v(nstsv,nstsv),gs(nwgw,nstsv)) allocate(crgq(nstsv,ngrf,nstsv),stau(nstsv,nstsv,nwgw)) ! initialise the OpenMP locks do it=1,nwgw call omp_init_lock(lock(it)) end do ! get the eigenvectors from file for input reduced k-point call getevecfv(filext,ikp,vkl(:,ikp),vgkl(:,:,:,ikp),evecfv) call getevecsv(filext,ikp,vkl(:,ikp),evecsv) ! find the matching coefficients call match(ngk(1,ikp),vgkc(:,:,1,ikp),gkc(:,1,ikp),sfacgk(:,:,1,ikp),apwalm) ! calculate the wavefunctions for all states of the input k-point call genwfsv_sp(.false.,.true.,nstsv,[0],ngdgc,igfc,ngk(1,ikp),igkig(:,1,ikp), & apwalm,evecfv,evecsv,wfmt1,ngtc,wfir1) ! local -V_xc and -B_xc matrix elements if (spinpol) then call genvbmatk(vmt,vir,bmt,bir,ngk(1,ikp),igkig(:,1,ikp),wfmt1,ngtc,wfir1,v) else call genvmatk(vmt,vir,ngk(1,ikp),igkig(:,1,ikp),wfmt1,ngtc,wfir1,v) end if ! Fourier transform wavefunctions to real-space call cftwfir(ngk(1,ikp),igkig(:,1,ikp),wfir1) ! add the core Fock matrix elements call vclcore(wfmt1,v) ! zero the self-energy matrix elements in tau-space stau(1:nstsv,1:nstsv,1:nwgw)=0.e0 ! loop over non-reduced k-point set do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) ! determine the q-vector iv(1:3)=ivk(1:3,ikp)-ivk(1:3,ik) iv(1:3)=modulo(iv(1:3),ngridk(1:3)) ! check if the q-point is in user-defined set iv(1:3)=iv(1:3)*ngridq(1:3) if (any(mod(iv(1:3),ngridk(1:3)) /= 0)) cycle iv(1:3)=iv(1:3)/ngridk(1:3) iq=ivqiq(iv(1),iv(2),iv(3)) vl(1:3)=vkl(1:3,ikp)-vkl(1:3,ik) vc(1:3)=vkc(1:3,ikp)-vkc(1:3,ik) do ig=1,ngvc ! determine the G+q-vectors vgqc(1:3,ig)=vgc(1:3,ig)+vc(1:3) ! G+q-vector length gqc(ig)=sqrt(vgqc(1,ig)**2+vgqc(2,ig)**2+vgqc(3,ig)**2) ! spherical harmonics for G+q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig),ylmgq(:,ig)) end do ! structure factors for G+q call gensfacgp(ngvc,vgqc,ngvc,sfacgq) ! generate the regularised Coulomb Green's function in G+q-space call gengclgq(.true.,iq,ngvc,gqc,gclgq) ! compute the required spherical Bessel functions call genjlgprmt(lnpsd,ngvc,gqc,ngvc,jlgqrmt) call genjlgpr(ngrf,gqc,jlgqr) ! find the matching coefficients call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! get the eigenvectors from file for non-reduced k-point call getevecfv(filext,0,vkl(:,ik),vgkl(:,:,1,ik),evecfv) call getevecsv(filext,0,vkl(:,ik),evecsv) ! calculate the wavefunctions for all states call genwfsv_sp(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ik),igkig(:,1,ik),& apwalm,evecfv,evecsv,wfmt2,ngtc,wfir2) call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(cvclmt,cvclir,zfgq) & !$OMP PRIVATE(ist1,ist2,ist3) & !$OMP PRIVATE(wo,z1,t1,iw) & !$OMP NUM_THREADS(nthd) ! determine the complex densities and Fourier transform to G+q-space do ist3=1,nstsv !$OMP DO SCHEDULE(DYNAMIC) do ist1=1,nstsv call gencrho(.true.,.true.,ngtc,wfmt2(:,:,:,ist3),wfir2(:,:,ist3), & wfmt1(:,:,:,ist1),wfir1(:,:,ist1),crhomt(:,:,ist1),crhoir(:,ist1)) call zftcf(ngrf,jlgqr,ylmgq,ngvc,sfacgq,crhomt(:,:,ist1),crhoir(:,ist1), & zfgq) crgq(ist1,1:ngrf,ist3)=conjg(zfgq(1:ngrf)) end do !$OMP END DO !--------------------------------------! ! valence Fock matrix elements ! !--------------------------------------! wo=wqptnr*occsv(ist3,jk)/occmax if (abs(wo) < epsocc) cycle !$OMP DO SCHEDULE(DYNAMIC) do ist2=1,nstsv ! calculate the Coulomb potential call gencvclmt(nrcmt,nrcmti,nrcmtmax,rlcmt,wprcmt,npcmtmax, & crhomt(:,:,ist2),cvclmt) call cpotcoul(nrcmt,nrcmti,npcmt,nrcmtmax,rlcmt,ngdgc,igfc,ngvc,gqc, & gclgq,ngvc,jlgqrmt,ylmgq,sfacgq,crhoir(:,ist2),npcmtmax,cvclmt,cvclir) cvclir(1:ngtc)=cvclir(1:ngtc)*cfrc(1:ngtc) do ist1=1,ist2 z1=zcfinp(crhomt(:,:,ist1),crhoir(:,ist1),cvclmt,cvclir) v(ist1,ist2)=v(ist1,ist2)-wo*z1 end do end do !$OMP END DO end do !-------------------------------------! ! correlation matrix elements ! !-------------------------------------! ! generate G_s in state and tau-space !$OMP DO SCHEDULE(DYNAMIC) do ist1=1,nstsv t1=efermi-evalsv(ist1,jk) gs(1:nwgw,ist1)=0.d0 do iw=-nwfm,nwfm,2 gs(iwfft(iw),ist1)=1.d0/cmplx(t1,wgw(iw),8) end do call zfftifc(1,nwgw,1,gs(:,ist1)) end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) ! get RPA inverse dielectric function from file ! this is the symmetric version: ϵ⁻¹ = 1 - v¹⸍² χ₀ v¹⸍² call getcfgq('EPSINV.OUT',vl,ngrf,nwrf,epsi) ! symmetrise the Coulomb Green's function gclgq(1:ngrf)=sqrt(gclgq(1:ngrf)) call holdthd(ngrf,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wc,cv,t1,t2,ig,iw,jw) & !$OMP PRIVATE(it,ist2,ist3,z1,c1) & !$OMP NUM_THREADS(nthd) allocate(wc(nwgw,ngrf),cv(nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do jg=1,ngrf ! if epsi is exactly zero then there is no entry for this particular G'+q-vector ! so we cycle to the next if (abs(epsi(jg,jg,1)) == 0.d0) cycle ! subtract one from ϵ⁻¹ to leave just the correlation part epsi(jg,jg,1:nwrf)=epsi(jg,jg,1:nwrf)-1.d0 ! compute the correlation part of the screened interaction W_c t1=gclgq(jg) do ig=1,ngrf t2=t1*gclgq(ig) wc(1:nwgw,ig)=0.e0 do iw=-nwbs,nwbs,2 jw=(iw+nwbs)/2+1 wc(iwfft(iw),ig)=t2*epsi(ig,jg,jw) end do ! Fourier transform W_c to tau-space call cfftifc(1,nwgw,1,wc(:,ig)) end do do it=1,nwgw do ist3=1,nstsv z1=gs(it,ist3) if (twdiag) then ! use only the diagonal elements of W_c c1=z1*wc(it,jg) cv(1:nstsv)=c1*crgq(1:nstsv,jg,ist3) else ! use the full W_c cv(1:nstsv)=0.e0 do ig=1,ngrf c1=z1*wc(it,ig) cv(1:nstsv)=cv(1:nstsv)+c1*crgq(1:nstsv,ig,ist3) end do end if call omp_set_lock(lock(it)) if (tsediag) then ! compute only the diagonal elements of the self-energy do ist2=1,nstsv c1=conjg(crgq(ist2,jg,ist3)) stau(ist2,ist2,it)=stau(ist2,ist2,it)+c1*cv(ist2) end do else ! compute the full self-energy matrix do ist2=1,nstsv c1=conjg(crgq(ist2,jg,ist3)) stau(1:nstsv,ist2,it)=stau(1:nstsv,ist2,it)+c1*cv(1:nstsv) end do end if call omp_unset_lock(lock(it)) end do end do end do !$OMP END DO deallocate(wc,cv) !$OMP END PARALLEL call freethd(nthd) ! end loop over k-points end do ! destroy the OpenMP locks do it=1,nwgw call omp_destroy_lock(lock(it)) end do ! Fourier transform the self-energy to frequency space, multiply by GW diagram ! prefactor and store in output array t1=-wqptnr*omega*kboltz*tempk call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(cv,ist1,iw,jw) & !$OMP NUM_THREADS(nthd) allocate(cv(nwgw)) !$OMP DO SCHEDULE(DYNAMIC) do ist2=1,nstsv do ist1=1,nstsv cv(1:nwgw)=stau(ist1,ist2,1:nwgw) call cfftifc(1,nwgw,-1,cv) do iw=-nwfm,nwfm,2 jw=(iw+nwfm)/2 se(ist1,ist2,jw)=t1*cv(iwfft(iw)) end do end do end do !$OMP END DO deallocate(cv) !$OMP END PARALLEL call freethd(nthd) ! add the local potential and Fock matrix elements to the self-energy for each ! Matsubara frequency call holdthd(nwfm+1,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ist1,ist2) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iw=0,nwfm do ist2=1,nstsv do ist1=1,ist2 se(ist1,ist2,iw)=se(ist1,ist2,iw)+v(ist1,ist2) end do do ist1=ist2+1,nstsv se(ist1,ist2,iw)=se(ist1,ist2,iw)+conjg(v(ist2,ist1)) end do end do end do !$OMP END PARALLEL DO call freethd(nthd) deallocate(jlgqr,jlgqrmt) deallocate(ylmgq,sfacgq,apwalm,evecfv,evecsv) deallocate(wfmt1,wfir1,wfmt2,wfir2) deallocate(crhomt,crhoir,epsi,v,gs,stau,crgq) end subroutine elk-10.4.5/src/PaxHeaders/gwspecf.f900000644000000000000000000000013214760372377014217 xustar0030 mtime=1740764415.243363957 30 atime=1740764414.161358339 30 ctime=1740764415.243363957 elk-10.4.5/src/gwspecf.f900000644002504400250440000000603114760372377016741 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine gwspecf use modmain use modgw use modmpi use modomp use modtest implicit none ! local variables integer ik,iw,nthd real(8) dw,w ! allocatable arrays real(8), allocatable :: wr(:),sft(:),sf(:) complex(8), allocatable :: se(:,:,:) ! initialise universal variables call init0 call init1 call init2 call init3 ! read Fermi energy from file call readfermi ! get the eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! real axis frequencies allocate(wr(nwplot)) dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot wr(iw)=dw*dble(iw-1)+wplot(1) end do ! allocate and zero the total spectral function allocate(sft(nwplot)) sft(1:nwplot)=0.d0 if (mp_mpi) write(*,*) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! loop over reduced k-point set call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(sf,se) & !$OMP NUM_THREADS(nthd) allocate(sf(nwplot),se(nstsv,nstsv,0:nwfm)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(gwspecf_1) write(*,'("Info(gwspecf): ",I6," of ",I6," k-points")') ik,nkpt !$OMP END CRITICAL(gwspecf_1) ! get the self-energy at the fermionic frequencies from file call getgwsefm(ik,se) ! solve the Dyson equation on the real axis call dysonr(ik,wr,se,sf) ! write the spectral function to file !$OMP CRITICAL(gwspecf_2) call writegwsf(ik,sf) !$OMP END CRITICAL(gwspecf_2) ! add to the total spectral function !$OMP CRITICAL(gwspecf_3) sft(1:nwplot)=sft(1:nwplot)+wkpt(ik)*sf(1:nwplot) !$OMP END CRITICAL(gwspecf_3) end do !$OMP END DO deallocate(sf,se) !$OMP END PARALLEL call freethd(nthd) ! add total spectral function from each process if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,sft,nwplot,mpi_double_precision,mpi_sum, & mpicom,ierror) end if ! write the total spectral function to file (MPI master process only) if (mp_mpi) then open(50,file='GWTSF.OUT',form='FORMATTED') dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot w=dw*dble(iw-1)+wplot(1) write(50,'(2G18.10)') w,sft(iw) end do close(50) write(*,*) write(*,'("Info(gw):")') write(*,'(" GW spectral functions and Kohn-Sham eigenvalues written to & &GWSF_Kkkkkkk.OUT")') write(*,'(" for all k-points")') write(*,*) write(*,'(" Total GW spectral function written to GWTSF.OUT")') write(*,*) write(*,'(" Fermi energy for the Kohn-Sham eigenvalues is at zero in plots")') write(*,'(" Fermi energy for the GW spectral function is undetermined")') write(*,*) write(*,'(" Spectral function units are states/Hartree/unit cell")') end if ! write the total GW spectral function to test file call writetest(610,'total GW spectral function',nv=nwplot,tol=5.d-2,rva=sft) deallocate(wr,sft) end subroutine elk-10.4.5/src/PaxHeaders/writegwsf.f900000644000000000000000000000013114760372377014601 xustar0030 mtime=1740764415.244363962 29 atime=1740764414.16335835 30 ctime=1740764415.244363962 elk-10.4.5/src/writegwsf.f900000644002504400250440000000154614760372377017332 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 A. Davydov, A. Sanna, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine writegwsf(ik,sf) use modmain use modgw implicit none ! arguments integer, intent(in) :: ik real(8), intent(in) :: sf(nwplot) ! local variables integer iw,ist real(8) dw,w,e character(256) fname write(fname,'("GWSF_K",I6.6,".OUT")') ik open(50,file=trim(fname),form='FORMATTED') ! write the GW spectral function dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot w=dw*dble(iw-1)+wplot(1) write(50,'(2G18.10)') w,sf(iw) end do write(50,*) ! write the Kohn-Sham eigenvalues for reference do ist=1,nstsv e=evalsv(ist,ik)-efermi write(50,'(2G18.10)') e,0.d0 write(50,'(2G18.10)') e,1.d0/swidth write(50,*) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/acgwse.f900000644000000000000000000000013214760372377014032 xustar0030 mtime=1740764415.246363973 30 atime=1740764414.164358355 30 ctime=1740764415.246363973 elk-10.4.5/src/acgwse.f900000644002504400250440000000157614760372377016565 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine acgwse(ist,jst,sem,wr,ser) use modmain use modgw implicit none ! arguments integer ist,jst complex(8), intent(in) :: sem(nstsv,nstsv,0:nwfm) real(8), intent(in) :: wr(nwplot) complex(8), intent(out) :: ser(nstsv,nstsv,nwplot) ! automatic arrays complex(8) zm(0:nwfm),zwr(nwplot),zr(nwplot) zm(0:nwfm)=sem(ist,jst,0:nwfm) zwr(1:nwplot)=wr(1:nwplot) select case(actype) case(1) ! fit a multipole model call acpole(zm,zwr,zr) case(10) ! stabilised Pade approximant call pades(nspade,swidth,nwfm+1,wfm,zm,nwplot,zwr,zr) case default write(*,*) write(*,'("Error(acgwse): actype not defined : ",I8)') actype write(*,*) stop end select ser(ist,jst,1:nwplot)=zr(1:nwplot) end subroutine elk-10.4.5/src/PaxHeaders/fmin_nm.f900000644000000000000000000000013214760372377014204 xustar0030 mtime=1740764415.247363978 30 atime=1740764414.166358366 30 ctime=1740764415.247363978 elk-10.4.5/src/fmin_nm.f900000644002504400250440000000106514760372377016730 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. real(8) function fmin_nm(id,rd,x) implicit none ! arguments integer, intent(in) :: id(*) real(8), intent(in) :: rd(*),x(*) ! external functions real(8), external :: polefit select case(id(1)) case(1) fmin_nm=polefit(rd,x) case default write(*,*) write(*,'("Error(fmin_nm): function type not defined : ",I8)') id(1) write(*,*) stop end select end function elk-10.4.5/src/PaxHeaders/zfpole.f900000644000000000000000000000013214760372377014060 xustar0030 mtime=1740764415.248363983 30 atime=1740764414.168358376 30 ctime=1740764415.248363983 elk-10.4.5/src/zfpole.f900000644002504400250440000000076214760372377016607 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure complex(8) function zfpole(c,z) use modgw implicit none ! arguments complex(8), intent(in) :: c(*),z ! local variables integer i,j real(8) t1 complex(8) z1 zfpole=c(1) i=2 do j=1,npole z1=c(i)+z t1=abs(dble(z1))+abs(aimag(z1)) if (t1 > 1.d-8) zfpole=zfpole+c(i+1)/z1 i=i+2 end do end function elk-10.4.5/src/PaxHeaders/gwbandstr.f900000644000000000000000000000013214760372377014554 xustar0030 mtime=1740764415.249363988 30 atime=1740764414.170358386 30 ctime=1740764415.249363988 elk-10.4.5/src/gwbandstr.f900000644002504400250440000000541514760372377017303 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gwbandstr use modmain use modgw use modmpi use modomp implicit none ! local variables integer ip,iw real(8) dw ! allocatable arrays real(8), allocatable :: vmt(:,:),vir(:) real(8), allocatable :: bmt(:,:,:),bir(:,:) real(8), allocatable :: wr(:),sf(:) complex(8), allocatable :: se(:,:,:) ! store original parameters vkloff0(:)=vkloff(:) ! initialise universal variables call init0 call init1 call init2 call init3 ! read density and potentials from file call readstate ! generate the core wavefunctions and densities call gencore ! Fourier transform Kohn-Sham potential to G-space call genvsig ! generate k-points along a path for band structure plots call plotpt1d(bvec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) ! compute the matrix elements of -V_xc and -B_xc allocate(vmt(npcmtmax,natmtot),vir(ngtc)) if (spinpol) then allocate(bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag)) end if call gwlocal(vmt,vir,bmt,bir) ! real axis frequencies allocate(wr(nwplot)) dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot wr(iw)=dw*dble(iw-1)+wplot(1) end do allocate(sf(nwplot),se(nstsv,nstsv,0:nwfm)) if (mp_mpi) then open(85,file='GWBAND.OUT',form='FORMATTED',action='WRITE') write(85,'(2I6," : grid size")') nwplot,npp1d end if ! loop over plot points along path do ip=ip01d,npp1d if (mp_mpi) then write(*,'("Info(gwbandstr): ",I6," of ",I6," plot points")') ip,npp1d end if ! reset the OpenMP thread variables call omp_reset ! change the k-point offset vkloff(:)=vplp1d(:,ip)*ngridk(:) ! generate the new k-point set call init1 ! determine the Kohn-Sham ground-state for this k-point offset call linengy call genapwlofr call gensocfr call genevfsv call occupy ! write the momentum matrix elements to file call genpmat ! generate the inverse dielectric function and write to file call epsinv ! determine the self-energy for the first k-point if (mp_mpi) then write(*,'("Info(gwbandstr): calculating self-energy for first k-point")') end if call gwsefmk(1,vmt,vir,bmt,bir,se) ! solve the Dyson equation on the real axis call dysonr(1,wr,se,sf) if (mp_mpi) then do iw=1,nwplot write(85,'(3G18.10)') dpp1d(ip),wr(iw),sf(iw) end do flush(85) end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end do deallocate(vmt,vir,wr,sf,se) if (spinpol) deallocate(bmt,bir) if (mp_mpi) then close(85) write(*,*) write(*,'("Info(gwbandstr):")') write(*,'(" GW spectral function band structure written to GWBAND.OUT")') end if ! restore original input parameters vkloff(:)=vkloff0(:) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/writeatdisp.f900000644000000000000000000000013214760372377015120 xustar0030 mtime=1740764415.251363998 30 atime=1740764414.172358397 30 ctime=1740764415.251363998 elk-10.4.5/src/writeatdisp.f900000644002504400250440000000133214760372377017641 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeatdisp use modmain use modtddft implicit none ! local variables integer is,ia real(8) vl(3) open(50,file='ATDISPL_TD.OUT',form='FORMATTED',position='APPEND') open(51,file='ATDISPC_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(I8,G18.10)') itimes,times(itimes) write(51,'(I8,G18.10)') itimes,times(itimes) do is=1,nspecies do ia=1,natoms(is) call r3mv(ainv,atdvc(:,0,ia,is),vl) write(50,'(2I4,3G18.10)') is,ia,vl(:) write(51,'(2I4,3G18.10)') is,ia,atdvc(:,0,ia,is) end do end do close(50) close(51) end subroutine elk-10.4.5/src/PaxHeaders/writetdforces.f900000644000000000000000000000013214760372377015445 xustar0030 mtime=1740764415.252364004 30 atime=1740764414.174358407 30 ctime=1740764415.252364004 elk-10.4.5/src/writetdforces.f900000644002504400250440000000136014760372377020167 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetdforces use modmain use modtddft implicit none ! local variables integer is,ia,ias ! write the total force on each atom open(50,file='FORCETOT_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(I8,G18.10)') itimes,times(itimes) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(2I4,3G18.10)') is,ia,forcetot(1:3,ias) end do end do close(50) ! write the maximum force magnitude over all atoms open(50,file='FORCEMAX_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(2G18.10)') times(itimes),forcemax close(50) end subroutine elk-10.4.5/src/PaxHeaders/readatdvc.f900000644000000000000000000000013214760372377014516 xustar0030 mtime=1740764415.253364009 30 atime=1740764414.175358412 30 ctime=1740764415.253364009 elk-10.4.5/src/readatdvc.f900000644002504400250440000000151514760372377017242 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readatdvc use modmain implicit none ! local variables integer is,ia,is_,ia_,ios open(50,file='ATDVC.OUT',form='FORMATTED',action='READ',status='OLD',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readatdvc): error opening ATDVC.OUT")') write(*,*) stop end if do is=1,nspecies do ia=1,natoms(is) read(50,*) is_,ia_,atdvc(:,:,ia,is) if ((is /= is_).or.(ia /= ia_)) then write(*,*) write(*,'("Error(readatdvc): species or atom number mismatch")') write(*,'(" internal : ",2I4)') is,ia write(*,'(" ATDVC.OUT : ",2I4)') is_,ia_ write(*,*) stop end if end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/writetdengy.f900000644000000000000000000000013214760372377015126 xustar0030 mtime=1740764415.254364014 30 atime=1740764414.177358422 30 ctime=1740764415.254364014 elk-10.4.5/src/writetdengy.f900000644002504400250440000000056714760372377017660 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetdengy use modmain use modtddft implicit none open(50,file='TOTENERGY_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(2G18.10)') times(itimes),engytot close(50) end subroutine elk-10.4.5/src/PaxHeaders/writemomtd.f900000644000000000000000000000013214760372377014754 xustar0030 mtime=1740764415.256364024 30 atime=1740764414.179358433 30 ctime=1740764415.256364024 elk-10.4.5/src/writemomtd.f900000644002504400250440000000202214760372377017472 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writemomtd use modmain use modtddft implicit none ! local variables integer is,ia,ias ! write the total spin moment open(50,file='MOMENT_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(4G18.10)') times(itimes),momtot(1:ndmag) close(50) ! write the total spin moment magnitude open(50,file='MOMENTM_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(2G18.10)') times(itimes),momtotm close(50) ! write muffin-tin moments open(50,file='MOMENTMT_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(G18.10)') times(itimes) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(2I4,3G18.10)') is,ia,mommt(1:ndmag,ias) end do end do write(50,*) close(50) ! write interstitial moment open(50,file='MOMENTIR_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(4G18.10)') times(itimes),momir(1:ndmag) close(50) end subroutine elk-10.4.5/src/PaxHeaders/tddftlr.f900000644000000000000000000000013214760372377014224 xustar0030 mtime=1740764415.257364029 30 atime=1740764414.180358438 30 ctime=1740764415.257364029 elk-10.4.5/src/tddftlr.f900000644002504400250440000002307014760372377016750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tddftlr use modmain use modtddft use modtest use modmpi use modomp implicit none ! local variables logical tq0 integer, parameter :: maxit=500 integer iq,ik,isym integer nm,it,i,j,n integer iw,ioc,nthd real(8) v(3),t1,t2 complex(8) vfxcp,z1 character(256) fname ! allocatable arrays integer(omp_lock_kind), allocatable :: lock(:) real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqr(:,:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(8), allocatable :: vchi0(:,:,:),vfxc(:,:,:) complex(8), allocatable :: eps0(:,:,:),epsi(:,:,:),epsm(:,:,:) complex(8), allocatable :: zw(:),a(:,:) ! initialise global variables call init0 call init1 call init2 call init3 ! check q-vector is commensurate with k-point grid v(1:3)=dble(ngridk(1:3))*vecql(1:3) v(1:3)=abs(v(1:3)-nint(v(1:3))) if ((v(1) > epslat).or.(v(2) > epslat).or.(v(3) > epslat)) then write(*,*) write(*,'("Error(tddftlr): q-vector incommensurate with k-point grid")') write(*,'(" ngridk : ",3I6)') ngridk write(*,'(" vecql : ",3G18.10)') vecql write(*,*) stop end if ! find the equivalent reduced q-point call findqpt(vecql,isym,iq) ! check if q = 0 tq0=.false. if (sum(abs(vecql(:))) < epslat) tq0=.true. ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! generate the G+q-vectors and related functions allocate(vgqc(3,ngrf),gqc(ngrf),jlgqr(njcmax,nspecies,ngrf)) allocate(ylmgq(lmmaxo,ngrf),sfacgq(ngrf,natmtot)) call gengqf(ngrf,vecqc,vgqc,gqc,jlgqr,ylmgq,sfacgq) deallocate(vgqc) ! generate the regularised Coulomb Green's function in G+q-space allocate(gclgq(ngrf)) call gengclgq(.true.,iq,ngrf,gqc,gclgq) gclgq(1:ngrf)=sqrt(gclgq(1:ngrf)) ! matrix sizes if (tq0) then ! for q = 0 the head is a 3 x 3 matrix and the wings are 3 x ngrf nm=ngrf+2 else ! otherwise the head is just G = G' = 0 and finite q nm=ngrf end if ! allocate local arrays allocate(vchi0(nm,nm,nwrf),vfxc(nm,nm,nwrf)) allocate(eps0(nm,nm,nwrf),epsi(nm,nm,nwrf)) ! initialise the OpenMP locks allocate(lock(nwrf)) do iw=1,nwrf call omp_init_lock(lock(iw)) end do ! compute v¹⸍² χ₀ v¹⸍² (the symmetric version of v χ₀) vchi0(1:nm,1:nm,1:nwrf)=0.d0 call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(tddftlr_) write(*,'("Info(tddftlr): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(tddftlr_) ! add to v¹⸍² χ₀ v¹⸍² call genvchi0(.true.,ik,lock,vecql,gclgq,jlgqr,ylmgq,sfacgq,nm,vchi0) end do !$OMP END PARALLEL DO call freethd(nthd) ! destroy the OpenMP locks do iw=1,nwrf call omp_destroy_lock(lock(iw)) end do deallocate(lock) ! add vchi0 from each process and redistribute if (np_mpi > 1) then n=nm*nm*nwrf call mpi_allreduce(mpi_in_place,vchi0,n,mpi_double_complex,mpi_sum,mpicom, & ierror) end if ! calculate symmetric ϵ_0 = 1 - v¹⸍² χ₀ v¹⸍² eps0(1:nm,1:nm,1:nwrf)=-vchi0(1:nm,1:nm,1:nwrf) do i=1,nm eps0(i,i,1:nwrf)=eps0(i,i,1:nwrf)+1.d0 end do ! initialise ϵ for use with the bootstrap functional if (any(fxctype(1) == [210,211])) then epsi(1:nm,1:nm,1:nwrf)=vchi0(1:nm,1:nm,1:nwrf) do i=1,nm epsi(i,i,1:nwrf)=epsi(i,i,1:nwrf)+1.d0 end do end if allocate(a(nm,nm)) vfxcp=0.d0 it=0 10 continue ! compute v χ₀ v⁻¹⸍² f_xc v⁻¹⸍² v χ₀ call genvfxc(tq0,.true.,gclgq,nm,vchi0,eps0,epsi,vfxc) ! begin loop over frequencies do iw=1,nwrf ! compute 1 - v¹⸍² χ₀ v¹⸍² - v⁻¹⸍² f_xc v⁻¹⸍² v χ₀ a(1:nm,1:nm)=eps0(1:nm,1:nm,iw)-vfxc(1:nm,1:nm,iw) ! invert this matrix call zminv(nm,a) ! left multiply by v¹⸍² χ₀ v¹⸍² call zgemm('N','N',nm,nm,nm,zone,vchi0(:,:,iw),nm,a,nm,zzero,epsi(:,:,iw),nm) ! compute ϵ⁻¹ = 1 + v¹⸍² χ v¹⸍² do i=1,nm epsi(i,i,iw)=1.d0+epsi(i,i,iw) end do end do if (fxctype(1) == 210) then ! self-consistent bootstrap f_xc it=it+1 if (it > maxit) then write(*,*) write(*,'("Error(tddftlr): bootstrap kernel failed to converge")') write(*,*) stop end if if (mp_mpi) then if (mod(it,10) == 0) then write(*,'("Info(tddftlr): done ",I4," bootstrap iterations")') it t1=dble(vfxc(1,1,1)) write(*,'(" head of matrix v⁻¹⸍² f_xc v⁻¹⸍² : ",G18.10)') t1 write(*,'(" multiplied by -4π gives α : ",G18.10)') -fourpi*t1 end if end if ! check for convergence t1=abs(vfxcp)-abs(vfxc(1,1,1)) vfxcp=vfxc(1,1,1) if (abs(t1) > 1.d-8) goto 10 else if (fxctype(1) == 211) then ! single iteration bootstrap it=it+1 if (it <= 1) goto 10 end if deallocate(gclgq,jlgqr) deallocate(ylmgq,sfacgq) deallocate(vchi0,vfxc) ! invert ϵ⁻¹ to find ϵ and store in array eps0 do iw=1,nwrf eps0(1:nm,1:nm,iw)=epsi(1:nm,1:nm,iw) call zminv(nm,eps0(:,:,iw)) end do if (mp_mpi) then ! write G = G' = 0 components to file if (tq0) then do ioc=1,noptcomp i=optcomp(1,ioc) j=optcomp(2,ioc) write(fname,'("EPSILON_TDDFT_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') write(fname,'("EPSINV_TDDFT_",2I1,".OUT")') i,j open(51,file=trim(fname),form='FORMATTED') do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(eps0(i,j,iw)) write(51,'(2G18.10)') dble(wrf(iw)),dble(epsi(i,j,iw)) end do write(50,*) write(51,*) do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(eps0(i,j,iw)) write(51,'(2G18.10)') dble(wrf(iw)),aimag(epsi(i,j,iw)) end do close(50) close(51) end do else open(50,file='EPSILON_TDDFT.OUT',form='FORMATTED') open(51,file='EPSINV_TDDFT.OUT',form='FORMATTED') do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(eps0(1,1,iw)) write(51,'(2G18.10)') dble(wrf(iw)),dble(epsi(1,1,iw)) end do write(50,*) write(51,*) do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(eps0(1,1,iw)) write(51,'(2G18.10)') dble(wrf(iw)),aimag(epsi(1,1,iw)) end do close(50) close(51) end if ! find the macroscopic part of ϵ by inverting the 3x3 head only if (tq0) then allocate(epsm(3,3,nwrf)) do iw=1,nwrf epsm(1:3,1:3,iw)=epsi(1:3,1:3,iw) call zminv(3,epsm(:,:,iw)) end do ! write out the macroscopic components do ioc=1,noptcomp i=optcomp(1,ioc) j=optcomp(2,ioc) write(fname,'("EPSM_TDDFT_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(epsm(i,j,iw)) end do write(50,*) do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(epsm(i,j,iw)) end do close(50) end do allocate(zw(nwrf)) ! output the Faraday angle parameters Δδ and Δβ do iw=2,nwrf zw(iw)=0.5d0*zi*epsm(1,2,iw)/sqrt(epsm(1,1,iw)) end do open(50,file='FARADAY.OUT',form='FORMATTED') do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(zw(iw)) end do write(50,*) do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(zw(iw)) end do close(50) ! output the Kerr angle do iw=2,nwrf zw(iw)=-epsm(1,2,iw)/(sqrt(epsm(1,1,iw))*(epsm(1,1,iw)-1.d0)) end do open(50,file='KERR_TDDFT.OUT',form='FORMATTED') do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(zw(iw))*180.d0/pi end do write(50,*) do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(zw(iw))*180.d0/pi end do close(50) ! output magnetic linear dichroism (MLD) spectrum t1=sin(thetamld)**2 t2=sin(2.d0*thetamld) do iw=2,nwrf z1=epsm(1,1,iw) zw(iw)=t2*epsm(1,2,iw)/((z1-1.d0)*(z1-(t1*(z1+1.d0)))) end do open(50,file='MLD.OUT',form='FORMATTED') do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(zw(iw)) end do write(50,*) do iw=2,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(zw(iw)) end do close(50) deallocate(epsm,zw) end if end if ! write inverse ϵ to test file call writetest(320,'inverse ϵ',nv=nm*nm*nwrf,tol=1.d-2,zva=epsi) deallocate(eps0,epsi,a) if (mp_mpi) then write(*,*) write(*,'("Info(tddftlr):")') if (tq0) then write(*,'(" Dielectric tensor written to EPSILON_TDDFT_ij.OUT")') write(*,'(" Inverse written to EPSINV_TDDFT_ij.OUT")') write(*,'(" Macroscopic part written to EPSM_TDDFT_ij.OUT")') write(*,'(" for components")') do ioc=1,noptcomp write(*,'(" i = ",I1,", j = ",I1)') optcomp(1:2,ioc) end do write(*,*) write(*,'(" Faraday angle parameters Δδ and Δβ written to FARADAY.OUT")') write(*,'(" MOKE Kerr angle written to KERR_TDDFT.OUT")') write(*,'(" Magnetic linear dichroism (MLD) spectrum written to MLD.OUT")') write(*,*) write(*,'(" Note that the q-vector is zero and therefore the head of the")') write(*,'(" tensor is a 3 x 3 matrix and the wings are 3 x ngrf matrices")') else write(*,'(" Dielectric tensor written to EPSILON_TDDFT.OUT")') write(*,'(" Inverse written to EPSINV_TDDFT.OUT")') write(*,'(" q-vector (lattice coordinates) : ")') write(*,'(3G18.10)') vecql write(*,'(" q-vector length : ",G18.10)') gqc(1) end if end if deallocate(gqc) end subroutine elk-10.4.5/src/PaxHeaders/genhmlt.f900000644000000000000000000000013014760372377014215 xustar0029 mtime=1740764415.25936404 30 atime=1740764414.182358449 29 ctime=1740764415.25936404 elk-10.4.5/src/genhmlt.f900000644002504400250440000000425614760372377016750 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genhmlt(ik,vmt,vir,bmt,bir,kmat,pmat,h) use modmain use modtddft use modmpi implicit none ! arguments integer, intent(in) :: ik real(8), intent(in) :: vmt(npcmtmax,natmtot),vir(ngtc) real(8), intent(in) :: bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag) complex(8), intent(in) :: kmat(nstsv,nstsv),pmat(nstsv,nstsv,3) complex(8), intent(out) :: h(nstsv,nstsv) ! local variables integer jst,i real(8) ca,t1 ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfgk(:,:,:) allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) ! get the ground-state eigenvectors from file for input k-point call getevecfv('.OUT',ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! calculate the wavefunctions for all states of the input k-point allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfgk(ngkmax,nspinor,nstsv)) call genwfsv_sp(.false.,.true.,nstsv,[0],ngridg,igfft,ngk(:,ik),igkig(:,:,ik), & apwalm,evecfv,evecsv,wfmt,ngkmax,wfgk) deallocate(apwalm,evecfv) ! Kohn-Sham potential and magnetic field matrix elements if (spinpol) then call genvbmatk(vmt,vir,bmt,bir,ngk(:,ik),igkig(:,:,ik),wfmt,ngkmax,wfgk,h) else call genvmatk(vmt,vir,ngk(:,ik),igkig(:,:,ik),wfmt,ngkmax,wfgk,h) end if deallocate(wfmt,wfgk) ! add the kinetic matrix elements in the second-variational basis do jst=1,nstsv h(1:jst,jst)=h(1:jst,jst)+kmat(1:jst,jst) end do ! coupling constant of the external A-field (-1/c) ca=-1.d0/solsc ! add the A-field matrix elements in the second-variational basis do i=1,3 t1=ca*afieldt(i,itimes) if (abs(t1) > 1.d-10) then do jst=1,nstsv h(1:jst,jst)=h(1:jst,jst)+t1*pmat(1:jst,jst,i) end do end if end do ! add the spin-polarised A-field if required if (tafspt) call genhafspt(evecsv,pmat,h) deallocate(evecsv) end subroutine elk-10.4.5/src/PaxHeaders/writetddos.f900000644000000000000000000000013214760372377014751 xustar0030 mtime=1740764415.260364045 30 atime=1740764414.184358459 30 ctime=1740764415.260364045 elk-10.4.5/src/writetddos.f900000644002504400250440000000457314760372377017504 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: writetddos ! !INTERFACE: subroutine writetddos ! !USES: use modmain use modtddft use modmpi ! !DESCRIPTION: ! Calculates the time-dependent density of states (DOS). This is defined as ! $$ {\rm DOS}(\omega,t)=\frac{\Omega}{(2\pi)^3}\int d^3k \sum_i ! \delta(\varepsilon_{i{\bf k}}-\omega) F_{i{\bf k}}(t), $$ ! where ! $$ F_{i{\bf k}}(t)=\sum_j f_{j{\bf k}}|\langle\varphi_{i{\bf k}}| ! \phi_{j{\bf k}}(t)\rangle|^2, $$ ! with occupation numbers $f_{j{\bf k}}$, ground-state orbitals ! $\varphi_{i{\bf k}}$ and time-dependent orbitals $\phi_{j{\bf k}}(t)$. ! ! !REVISION HISTORY: ! Created April 2015 (JKD) !EOP !BOC implicit none ! local variables integer ik,ist,jst,lp real(8) sm,t1 complex(8) z1 character(256) fext ! allocatable arrays real(8), allocatable :: occsvp(:,:) complex(8), allocatable :: evecsv(:,:),evecsvt(:,:) ! external functions complex(8), external :: zdotc ! file extension write(fext,'("_TS",I8.8,".OUT")') itimes allocate(occsvp(nstsv,nkpt)) allocate(evecsv(nstsv,nstsv),evecsvt(nstsv,nstsv)) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! read in ground-state eigenvectors call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! read in the time evolving eigenvectors call getevecsv('_TD.OUT',ik,vkl(:,ik),evecsvt) ! determine the time-dependent projected occupation numbers do ist=1,nstsv sm=0.d0 do jst=1,nstsv t1=occsv(jst,ik) if (abs(t1) < epsocc) cycle z1=zdotc(nstsv,evecsv(:,ist),1,evecsvt(:,jst),1) sm=sm+t1*(dble(z1)**2+aimag(z1)**2) end do occsvp(ist,ik)=sm end do ! write projected occupation numbers to file call putoccsv('P'//trim(fext),ik,occsvp(:,ik)) end do deallocate(evecsv,evecsvt) ! broadcast projected occupation numbers to every MPI process if (np_mpi > 1) then do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(occsvp(:,ik),nstsv,mpi_double_precision,lp,mpicom,ierror) end do end if if (mp_mpi) then ! compute the effective electronic temperature and write to file call tdtemp(occsvp) ! write the DOS to file call dos(fext,.true.,occsvp) end if deallocate(occsvp) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writeafpdt.f900000644000000000000000000000013014760372377014730 xustar0029 mtime=1740764415.26136405 30 atime=1740764414.186358469 29 ctime=1740764415.26136405 elk-10.4.5/src/writeafpdt.f900000644002504400250440000000264714760372377017465 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeafpdt use modmain use modtddft implicit none ! local variables integer its,i real(8) ed,t1 ! conversion factor of energy density to J/cm^2 real(8), parameter :: ced=ha_si/(100.d0*br_si)**2 ! allocatable arrays real(8), allocatable :: f(:),g(:),pd(:) ! external functions real(8), external :: splint ! read time-dependent A-field from file call readafieldt ! allocate local arrays allocate(f(ntimes),g(ntimes),pd(ntimes)) ! compute the power density at each time step pd(:)=0.d0 do i=1,3 f(:)=afieldt(i,:) call fderiv(1,ntimes,times,f,g) pd(:)=pd(:)+g(:)**2 end do t1=1.d0/(8.d0*pi*solsc) pd(:)=t1*pd(:) ! write the power density to file open(50,file='AFPDT.OUT',form='FORMATTED') do its=1,ntimes write(50,'(2G18.10)') times(its),pd(its) end do close(50) ! integrate power density to find the total energy density ed=splint(ntimes,times,pd) open(50,file='AFTED.OUT',form='FORMATTED') write(50,*) write(50,'("Total energy density : ",G18.10)') ed write(50,'(" in J/cm² : ",G18.10)') ed*ced close(50) write(*,*) write(*,'("Info(writeafpdt):")') write(*,'(" Power density of A-field written to AFPDT.OUT")') write(*,'(" Total energy density of A-field written to AFTED.OUT")') deallocate(f,g,pd) end subroutine elk-10.4.5/src/PaxHeaders/readafindt.f900000644000000000000000000000013114760372377014661 xustar0030 mtime=1740764415.263364061 29 atime=1740764414.18835848 30 ctime=1740764415.263364061 elk-10.4.5/src/readafindt.f900000644002504400250440000000101414760372377017400 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Peter Elliott, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readafindt use modtddft implicit none ! local variables integer ios open(50,file='AFINDT.OUT',form='FORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readafindt): error opening AFINDT.OUT")') write(*,*) stop end if read(50,*) afindt(:,:) close(50) end subroutine elk-10.4.5/src/PaxHeaders/genvfxc.f900000644000000000000000000000013214760372377014221 xustar0030 mtime=1740764415.264364066 30 atime=1740764414.189358485 30 ctime=1740764415.264364066 elk-10.4.5/src/genvfxc.f900000644002504400250440000000342714760372377016751 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2011 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genvfxc(tq0,t3hw,gclgq,nm,vchi0,eps0,epsi,vfxc) use modmain use modtddft implicit none ! arguments logical, intent(in) :: tq0,t3hw real(8), intent(in) :: gclgq(ngrf) integer, intent(in) :: nm complex(8), intent(in) :: vchi0(nm,nm,nwrf) complex(8), intent(in) :: eps0(nm,nm,nwrf) complex(8), intent(in) :: epsi(nm,nm,nwrf) complex(8), intent(out) :: vfxc(nm,nm,nwrf) ! local variables integer iw,i,j complex(8) z1 ! allocatable arrays complex(8), allocatable :: a(:,:) ! compute v⁻¹⸍² f_xc v⁻¹⸍² select case(fxctype(1)) case(0,1) ! RPA vfxc(1:nm,1:nm,1:nwrf)=0.d0 return case(3) ! ALDA if (tq0.and.t3hw) then call genvfxcg(gclgq,nm,vfxc(3,3,1)) ! the head and wings are zero vfxc(1:3,1:nm,1:nwrf)=0.d0 vfxc(4:,1:3,1:nwrf)=0.d0 else call genvfxcg(gclgq,nm,vfxc) end if case(200) ! long-range contribution with dynamic correlations vfxc(1:nm,1:nm,1:nwrf)=0.d0 do i=1,nm vfxc(i,i,1:nwrf)=-(fxclrc(1)+fxclrc(2)*dble(wrf(1:nwrf))**2)/fourpi end do case(210,211) ! bootstrap vfxc(1:nm,1:nm,1:nwrf)=0.d0 if (tq0.and.t3hw) then z1=(eps0(1,1,1)+eps0(2,2,1)+eps0(3,3,1))/3.d0 else z1=eps0(1,1,1) end if z1=-1.d0/(z1-1.d0) do j=1,nm do i=1,nm vfxc(i,j,1:nwrf)=z1*epsi(i,j,1) end do end do case default write(*,*) write(*,'("Error(genvfxc): fxctype not defined : ",3I8)') fxctype write(*,*) stop end select ! right multiply by v¹⸍² χ₀ v¹⸍² allocate(a(nm,nm)) do iw=1,nwrf a(1:nm,1:nm)=vfxc(1:nm,1:nm,iw) call zgemm('N','N',nm,nm,nm,zone,a,nm,vchi0(:,:,iw),nm,zzero,vfxc(:,:,iw),nm) end do deallocate(a) end subroutine elk-10.4.5/src/PaxHeaders/genfxcr.f900000644000000000000000000000013214760372377014215 xustar0030 mtime=1740764415.266364076 30 atime=1740764414.191358495 30 ctime=1740764415.266364076 elk-10.4.5/src/genfxcr.f900000644002504400250440000000625414760372377016746 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genfxcr(tsh,fxcmt,fxcir) use modmain use modtddft use modfxcifc implicit none ! arguments logical, intent(in) :: tsh real(8), intent(out) :: fxcmt(npmtmax,natmtot),fxcir(ngtot) ! local variables integer idm,is,ias integer nr,nri,ir,np,i,n real(8) t1 real(8), allocatable :: rho(:),rhoup(:),rhodn(:),mag(:,:) real(8), allocatable :: fxc(:),fxcuu(:),fxcud(:),fxcdd(:) ! number of independent spin components n=npmtmax allocate(rho(n),fxc(n)) if (spinpol) then allocate(mag(n,3)) n=max(n,ngtot) allocate(rhoup(n),rhodn(n)) allocate(fxcuu(n),fxcud(n),fxcdd(n)) end if !---------------------------! ! muffin-tin kernel ! !---------------------------! do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) np=npmt(is) ! compute the density in spherical coordinates call rbsht(nr,nri,rhomt(:,ias),rho) if (spinpol) then !------------------------! ! spin-polarised ! !------------------------! ! magnetisation in spherical coordinates do idm=1,ndmag call rbsht(nr,nri,magmt(:,ias,idm),mag(:,idm)) end do if (ncmag) then ! non-collinear (use Kubler's trick) do i=1,np ! compute rhoup=(rho+|m|)/2 and rhodn=(rho-|m|)/2 t1=sqrt(mag(i,1)**2+mag(i,2)**2+mag(i,3)**2) rhoup(i)=0.5d0*(rho(i)+t1) rhodn(i)=0.5d0*(rho(i)-t1) end do else ! collinear do i=1,np ! compute rhoup=(rho+m_z)/2 and rhodn=(rho-m_z)/2 rhoup(i)=0.5d0*(rho(i)+mag(i,1)) rhodn(i)=0.5d0*(rho(i)-mag(i,1)) end do end if ! compute fxc call fxcifc(fxctype,n=np,rhoup=rhoup,rhodn=rhodn,fxcuu=fxcuu,fxcud=fxcud, & fxcdd=fxcdd) ! form the scalar quantity dv/drho do i=1,np fxc(i)=0.25d0*(fxcuu(i)+2.d0*fxcud(i)+fxcdd(i)) end do else !--------------------------! ! spin-unpolarised ! !--------------------------! call fxcifc(fxctype,n=np,rho=rho,fxc=fxc) end if if (tsh) then ! convert fxc to spherical harmonics if required call rfsht(nr,nri,fxc,fxcmt(:,ias)) else fxcmt(1:np,ias)=fxc(1:np) end if end do !-----------------------------! ! interstitial kernel ! !-----------------------------! if (spinpol) then !------------------------! ! spin-polarised ! !------------------------! if (ncmag) then ! non-collinear do ir=1,ngtot t1=sqrt(magir(ir,1)**2+magir(ir,2)**2+magir(ir,3)**2) rhoup(ir)=0.5d0*(rhoir(ir)+t1) rhodn(ir)=0.5d0*(rhoir(ir)-t1) end do else ! collinear do ir=1,ngtot rhoup(ir)=0.5d0*(rhoir(ir)+magir(ir,1)) rhodn(ir)=0.5d0*(rhoir(ir)-magir(ir,1)) end do end if ! compute fxc call fxcifc(fxctype,n=ngtot,rhoup=rhoup,rhodn=rhodn,fxcuu=fxcuu,fxcud=fxcud, & fxcdd=fxcdd) do ir=1,ngtot fxcir(ir)=0.25d0*(fxcuu(ir)+2.d0*fxcud(ir)+fxcdd(ir)) end do else !--------------------------! ! spin-unpolarised ! !--------------------------! call fxcifc(fxctype,n=ngtot,rho=rhoir,fxc=fxcir) end if deallocate(rho,fxc) if (spinpol) then deallocate(mag,rhoup,rhodn) deallocate(fxcuu,fxcud,fxcdd) end if end subroutine elk-10.4.5/src/PaxHeaders/tdtemp.f900000644000000000000000000000013014760372377014054 xustar0030 mtime=1740764415.267364081 28 atime=1740764414.1923585 30 ctime=1740764415.267364081 elk-10.4.5/src/tdtemp.f900000644002504400250440000000241014760372377016575 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tdtemp(occsvp) use modmain use modtddft implicit none ! arguments real(8), intent(in) :: occsvp(nstsv,nkpt) ! local variables integer, parameter :: maxit=1000 integer ik,ist,it real(8), parameter :: eps=1.d-6 real(8) sw,dsw,sm,sp real(8) x,t1,t2,t3 ! external functions real(8), external :: sdelta_fd,stheta_fd ! initial smearing width sw=1.d-6 ! initial smearing width step size dsw=1.d-6 sp=0.d0 do it=1,maxit t1=1.d0/sw sm=0.d0 do ik=1,nkpt do ist=1,nstsv x=(efermi-evalsv(ist,ik))*t1 t2=occmax*stheta_fd(x) t3=sdelta_fd(x)*x*t1 sm=sm+(occsvp(ist,ik)-t2)*t3 end do end do if ((sm*sp) < 0.d0) then dsw=-0.5d0*dsw if (abs(dsw) < eps) goto 10 else dsw=1.5d0*dsw end if sp=sm sw=sw+dsw if ((sw < 0.d0).or.(sw > 1.d6)) exit end do write(*,*) write(*,'("Warning(tdtemp): could not estimate effective temperature")') return 10 continue ! write effective temperature to file t1=sw/kboltz open(50,file='TDTEMP.OUT',form='FORMATTED',position='APPEND') write(50,'(2G18.10)') times(itimes),t1 close(50) end subroutine elk-10.4.5/src/PaxHeaders/writetdlsj.f900000644000000000000000000000013214760372377014754 xustar0030 mtime=1740764415.268364087 30 atime=1740764414.194358511 30 ctime=1740764415.268364087 elk-10.4.5/src/writetdlsj.f900000644002504400250440000000215014760372377017474 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetdlsj use modmain use modtddft use modmpi implicit none ! local variables integer is,ia,ias real(8) xl(3),xs(3) character(256) fext ! allocatable arrays complex(8), allocatable :: dmat(:,:,:,:,:) allocate(dmat(lmmaxo,nspinor,lmmaxo,nspinor,natmtot)) ! generate the density matrix in each muffin-tin call gendmat(.false.,.false.,0,lmaxo,lmmaxo,dmat) if (mp_mpi) then write(fext,'("_TS",I8.8,".OUT")') itimes open(50,file='LSJ'//trim(fext),form='FORMATTED') do is=1,nspecies write(50,*) write(50,'("Species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) ! calculate the expectation value of L and S call dmatls(dmat(:,:,:,:,ias),xl,xs) write(50,'(" atom : ",I4)') ia write(50,'(" L : ",3G18.10)') xl(:) write(50,'(" S : ",3G18.10)') xs(:) write(50,'(" J : ",3G18.10)') xl(:)+xs(:) end do end do close(50) end if end subroutine elk-10.4.5/src/PaxHeaders/genspfxcr.f900000644000000000000000000000013214760372377014560 xustar0030 mtime=1740764415.269364092 30 atime=1740764414.196358521 30 ctime=1740764415.269364092 elk-10.4.5/src/genspfxcr.f900000644002504400250440000001204014760372377017277 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genspfxcr(tsh,fxcmt,fxcir) use modmain use modtddft use modfxcifc implicit none ! arguments logical, intent(in) :: tsh real(8), intent(out) :: fxcmt(npmtmax,natmtot,4,4),fxcir(ngtot,4,4) ! local variables integer idm,is,ias integer nr,nri,ir,np,i,j,n real(8) t1 ! allocatable arrays real(8), allocatable :: rho(:),rhoup(:),rhodn(:) real(8), allocatable :: mag(:,:),magu(:,:),magm(:) real(8), allocatable :: bxc(:,:),bxcp(:) real(8), allocatable :: fxcuu(:),fxcud(:),fxcdd(:) real(8), allocatable :: fxc(:,:,:) if (.not.spinpol) then write(*,*) write(*,'("Error(genspfxcr): spin-unpolarised calculation")') write(*,*) stop end if ! allocate local arrays n=npmtmax allocate(rho(n),mag(n,ndmag)) allocate(bxc(n,ndmag),fxc(n,4,4)) n=max(n,ngtot) allocate(rhoup(n),rhodn(n)) allocate(magu(3,n),magm(n),bxcp(n)) allocate(fxcuu(n),fxcud(n),fxcdd(n)) !---------------------------! ! muffin-tin kernel ! !---------------------------! do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) np=npmt(is) ! compute the density in spherical coordinates call rbsht(nr,nri,rhomt(:,ias),rho) do idm=1,ndmag ! magnetisation in spherical coordinates call rbsht(nr,nri,magmt(:,ias,idm),mag(:,idm)) ! B_xc in spherical coordinates call rbsht(nr,nri,bxcmt(:,ias,idm),bxc(:,idm)) end do if (ncmag) then ! non-collinear (use Kubler's trick) do i=1,np ! compute |m| magm(i)=sqrt(mag(i,1)**2+mag(i,2)**2+mag(i,3)**2) ! compute rhoup=(rho+|m|)/2 and rhodn=(rho-|m|)/2 rhoup(i)=0.5d0*(rho(i)+magm(i)) rhodn(i)=0.5d0*(rho(i)-magm(i)) ! unit vector m/|m| t1=1.d0/(magm(i)+1.d-8) magu(1,i)=t1*mag(i,1) magu(2,i)=t1*mag(i,2) magu(3,i)=t1*mag(i,3) ! compute B_xc.(m/|m|) bxcp(i)=bxc(i,1)*magu(1,i)+bxc(i,2)*magu(2,i)+bxc(i,3)*magu(3,i) end do else ! collinear do i=1,np ! compute |m| = |m_z| magm(i)=abs(mag(i,1)) ! compute rhoup=(rho+|m|)/2 and rhodn=(rho-|m|)/2 rhoup(i)=0.5d0*(rho(i)+magm(i)) rhodn(i)=0.5d0*(rho(i)-magm(i)) ! unit vector m/|m| magu(1,i)=0.d0 magu(2,i)=0.d0 if (mag(i,1) > 0.d0) then magu(3,i)=1.d0 else magu(3,i)=-1.d0 end if ! compute B_xc.(m/|m|) bxcp(i)=bxc(i,1)*magu(3,i) end do end if ! compute f_xc in U(2) x U(2) basis call fxcifc(fxctype,n=np,rhoup=rhoup,rhodn=rhodn,fxcuu=fxcuu,fxcud=fxcud, & fxcdd=fxcdd) ! transform f_xc to O(1) x O(3) basis (upper triangular part) call tfm2213(np,fxcuu,fxcud,fxcdd,magu,magm,bxcp,npmtmax,fxc) do i=1,4 do j=i,4 if (tsh) then ! convert to spherical harmonics if required call rfsht(nr,nri,fxc(:,i,j),fxcmt(:,ias,i,j)) else fxcmt(1:np,ias,i,j)=fxc(1:np,i,j) end if end do end do end do !-----------------------------! ! interstitial kernel ! !-----------------------------! if (ncmag) then ! non-collinear do ir=1,ngtot magm(ir)=sqrt(magir(ir,1)**2+magir(ir,2)**2+magir(ir,3)**2) rhoup(ir)=0.5d0*(rhoir(ir)+magm(ir)) rhodn(ir)=0.5d0*(rhoir(ir)-magm(ir)) t1=1.d0/(magm(ir)+1.d-8) magu(1,ir)=t1*magir(ir,1) magu(2,ir)=t1*magir(ir,2) magu(3,ir)=t1*magir(ir,3) ! compute B_xc.(m/|m|) bxcp(ir)=bxcir(ir,1)*magu(1,ir) & +bxcir(ir,2)*magu(2,ir) & +bxcir(ir,3)*magu(3,ir) end do else ! collinear do ir=1,ngtot magm(ir)=abs(magir(ir,1)) rhoup(ir)=0.5d0*(rhoir(ir)+magm(ir)) rhodn(ir)=0.5d0*(rhoir(ir)-magm(ir)) magu(1,ir)=0.d0 magu(2,ir)=0.d0 if (magir(ir,1) > 0.d0) then magu(3,ir)=1.d0 else magu(3,ir)=-1.d0 end if ! compute B_xc.(m/|m|) bxcp(ir)=bxcir(ir,1)*magu(3,ir) end do end if ! compute f_xc in U(2) x U(2) basis call fxcifc(fxctype,n=ngtot,rhoup=rhoup,rhodn=rhodn,fxcuu=fxcuu,fxcud=fxcud, & fxcdd=fxcdd) ! transform f_xc to O(1) x O(3) basis call tfm2213(ngtot,fxcuu,fxcud,fxcdd,magu,magm,bxcp,ngtot,fxcir) deallocate(rho,mag,bxc,fxc) deallocate(rhoup,rhodn) deallocate(magu,magm,bxcp) deallocate(fxcuu,fxcud,fxcdd) return contains pure subroutine tfm2213(n,fxcuu,fxcud,fxcdd,magu,magm,bxcp,ld,fxc) implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: fxcuu(n),fxcud(n),fxcdd(n) real(8), intent(in) :: magu(3,n),magm(n),bxcp(n) integer, intent(in) :: ld real(8), intent(out) :: fxc(ld,4,4) ! local variables integer i real(8) t1,t2 do i=1,n ! charge-charge fxc(i,1,1)=0.25d0*(fxcuu(i)+2.d0*fxcud(i)+fxcdd(i)) ! charge-spin t1=0.25d0*(fxcuu(i)-fxcdd(i)) fxc(i,1,2)=t1*magu(1,i) fxc(i,1,3)=t1*magu(2,i) fxc(i,1,4)=t1*magu(3,i) ! spin-spin if (magm(i) > 1.d-14) then t1=bxcp(i)/magm(i) else t1=0.d0 end if t2=0.25d0*(fxcuu(i)-2.d0*fxcud(i)+fxcdd(i))-t1 fxc(i,2,2)=t2*magu(1,i)*magu(1,i)+t1 fxc(i,2,3)=t2*magu(1,i)*magu(2,i) fxc(i,2,4)=t2*magu(1,i)*magu(3,i) fxc(i,3,3)=t2*magu(2,i)*magu(2,i)+t1 fxc(i,3,4)=t2*magu(2,i)*magu(3,i) fxc(i,4,4)=t2*magu(3,i)*magu(3,i)+t1 end do end subroutine end subroutine elk-10.4.5/src/PaxHeaders/genvfxcg.f900000644000000000000000000000013214760372377014370 xustar0030 mtime=1740764415.270364097 30 atime=1740764414.197358526 30 ctime=1740764415.270364097 elk-10.4.5/src/genvfxcg.f900000644002504400250440000000240614760372377017114 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2012 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genvfxcg(gclgq,nm,vfxc) use modmain implicit none ! arguments real(8), intent(in) :: gclgq(ngrf) integer, intent(in) :: nm complex(8), intent(out) :: vfxc(nm,nm,nwrf) ! local variables integer ig,jg,kg,i1,i2,i3 complex(8) z1 ! allocatable arrays real(8), allocatable :: fxcmt(:,:),fxcir(:) complex(8), allocatable :: fxcg(:) allocate(fxcmt(npmtmax,natmtot),fxcir(ngtot)) allocate(fxcg(ngvec)) ! generate the kernel f_xc in real-space call genfxcr(.true.,fxcmt,fxcir) ! Fourier transform the kernel to G-space call zftrf(ngvec,ivg,vgc,fxcmt,fxcir,fxcg) do ig=1,ngrf do jg=1,ngrf i1=ivg(1,ig)-ivg(1,jg) i2=ivg(2,ig)-ivg(2,jg) i3=ivg(3,ig)-ivg(3,jg) if ((i1 >= intgv(1,1)).and.(i1 <= intgv(2,1)).and. & (i2 >= intgv(1,2)).and.(i2 <= intgv(2,2)).and. & (i3 >= intgv(1,3)).and.(i3 <= intgv(2,3))) then kg=ivgig(i1,i2,i3) if (kg <= ngvec) then z1=fxcg(kg)/(gclgq(ig)*gclgq(jg)) vfxc(ig,jg,1:nwrf)=z1 else vfxc(ig,jg,1:nwrf)=0.d0 end if end if end do end do deallocate(fxcmt,fxcir,fxcg) end subroutine elk-10.4.5/src/PaxHeaders/tddftsplr.f900000644000000000000000000000013214760372377014567 xustar0030 mtime=1740764415.271364102 30 atime=1740764414.199358537 30 ctime=1740764415.271364102 elk-10.4.5/src/tddftsplr.f900000644002504400250440000002052514760372377017315 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tddftsplr use modmain use modtest use modmpi use modomp implicit none ! local variables integer ik,isym,iq,iw integer ig,jg,i,j,n integer nthd real(8) v(3) complex(8) a(4,4),b(4,4),z1 character(256) fname ! allocatable arrays integer(omp_lock_kind), allocatable :: lock(:) real(8), allocatable :: vgqc(:,:),gqc(:),gclgq(:),jlgqr(:,:,:) complex(8), allocatable :: ylmgq(:,:),sfacgq(:,:) complex(8), allocatable :: chi(:,:,:,:,:),chit(:),fxc(:,:,:,:) complex(8), allocatable :: c(:,:),d(:,:,:,:) if (.not.spinpol) then write(*,*) write(*,'("Error(tddftsplr): spin-unpolarised calculation")') write(*,*) stop end if ! initialise global variables call init0 call init1 call init2 call init3 ! check q-vector is commensurate with k-point grid v(1:3)=dble(ngridk(1:3))*vecql(1:3) v(1:3)=abs(v(1:3)-nint(v(1:3))) if ((v(1) > epslat).or.(v(2) > epslat).or.(v(3) > epslat)) then write(*,*) write(*,'("Error(tddftsplr): q-vector incommensurate with k-point grid")') write(*,'(" ngridk : ",3I6)') ngridk write(*,'(" vecql : ",3G18.10)') vecql write(*,*) stop end if ! find the equivalent reduced q-point call findqpt(vecql,isym,iq) ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW radial functions call genapwfr ! generate the local-orbital radial functions call genlofr ! get the eigenvalues and occupation numbers from file do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) call getoccsv(filext,ik,vkl(:,ik),occsv(:,ik)) end do ! generate the G+q-vectors and related functions allocate(vgqc(3,ngrf),gqc(ngrf),jlgqr(njcmax,nspecies,ngrf)) allocate(ylmgq(lmmaxo,ngrf),sfacgq(ngrf,natmtot)) call gengqf(ngrf,vecqc,vgqc,gqc,jlgqr,ylmgq,sfacgq) deallocate(vgqc) ! initialise the OpenMP locks allocate(lock(nwrf)) do iw=1,nwrf call omp_init_lock(lock(iw)) end do ! compute χ₀ allocate(chi(ngrf,4,ngrf,4,nwrf)) chi(:,:,:,:,:)=0.d0 call holdthd(nkptnr/np_mpi,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ik=1,nkptnr ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(tddftsplr_) write(*,'("Info(tddftsplr): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(tddftsplr_) call genspchi0(ik,lock,vecql,jlgqr,ylmgq,sfacgq,chi) end do !$OMP END PARALLEL DO call freethd(nthd) ! destroy the OpenMP locks do iw=1,nwrf call omp_destroy_lock(lock(iw)) end do deallocate(lock) ! add χ₀ from each process and redistribute if (np_mpi > 1) then n=ngrf*4*ngrf*4*nwrf call mpi_allreduce(mpi_in_place,chi,n,mpi_double_complex,mpi_sum,mpicom, & ierror) end if ! transform χ₀ from 2x2 to 1x3 basis do iw=1,nwrf do ig=1,ngrf do jg=1,ngrf a(1:4,1:4)=chi(ig,1:4,jg,1:4,iw) call tfm2213(a,b) chi(ig,1:4,jg,1:4,iw)=b(1:4,1:4) end do end do end do ! generate transverse χ₀ for the collinear case if (.not.ncmag) then allocate(chit(nwrf)) do iw=1,nwrf a(1:4,1:4)=chi(1,1:4,1,1:4,iw) call tfm13t(a,b) chit(iw)=b(2,2) end do end if ! write χ₀ to file if (mp_mpi) then ! write χ₀ to file in 1x3 basis do i=1,4 do j=1,4 write(fname,'("CHI0_",2I1,".OUT")') i-1,j-1 open(50,file=trim(fname),form='FORMATTED',action='WRITE') do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(chi(1,i,1,j,iw)) end do write(50,*) do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(chi(1,i,1,j,iw)) end do close(50) end do end do ! write transverse χ₀ for collinear case if (.not.ncmag) then open(50,file='CHI0_T.OUT',form='FORMATTED',action='WRITE') do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(chit(iw)) end do write(50,*) do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(chit(iw)) end do close(50) end if end if ! compute f_xc in G-space allocate(fxc(ngrf,4,ngrf,4)) call genspfxcg(fxc) ! generate the Coulomb Green's function in G+q-space regularised for q = 0 allocate(gclgq(ngrf)) call gengclgq(.true.,iq,ngrf,gqc,gclgq) ! add the regularised Coulomb interaction to f_xc to give f_Hxc do ig=1,ngrf fxc(ig,1,ig,1)=fxc(ig,1,ig,1)+gclgq(ig) end do deallocate(gclgq) ! matrix size n=4*ngrf allocate(c(n,n),d(ngrf,4,ngrf,4)) ! loop over frequencies do iw=1,nwrf ! multiply f_Hxc by -χ₀ from the left z1=-1.d0 call zgemm('N','N',n,n,n,z1,chi(:,:,:,:,iw),n,fxc,n,zzero,c,n) ! add the identity do i=1,n c(i,i)=c(i,i)+1.d0 end do ! invert the matrix call zminv(n,c) ! multiply by χ₀ on the right and store in χ call zgemm('N','N',n,n,n,zone,c,n,chi(:,:,:,:,iw),n,zzero,d,n) chi(:,:,:,:,iw)=d(:,:,:,:) end do deallocate(c,d) ! generate transverse χ for the collinear case if (.not.ncmag) then do iw=1,nwrf a(1:4,1:4)=chi(1,1:4,1,1:4,iw) call tfm13t(a,b) chit(iw)=b(2,2) end do end if if (mp_mpi) then ! write the complete χ matrix if required if (task == 331) then open(120,file='CHI.OUT',form='UNFORMATTED',action='WRITE') write(120) chi close(120) end if ! write χ for G = G' = 0 in the 1x3 basis do i=1,4 do j=1,4 write(fname,'("CHI_",2I1,".OUT")') i-1,j-1 open(50,file=trim(fname),form='FORMATTED',action='WRITE') do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(chi(1,i,1,j,iw)) end do write(50,*) do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(chi(1,i,1,j,iw)) end do close(50) end do end do ! write transverse χ for collinear case if (.not.ncmag) then open(50,file='CHI_T.OUT',form='FORMATTED',action='WRITE') do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),dble(chit(iw)) end do write(50,*) do iw=1,nwrf write(50,'(2G18.10)') dble(wrf(iw)),aimag(chit(iw)) end do close(50) end if write(*,*) write(*,'("Info(tddftsplr):")') write(*,'(" Spin-dependent response function χ_ij(G,G'',q,w) written to & &CHI_ij.OUT")') write(*,'(" for i,j = 0-3; G = G'' = 0; and all wplot frequencies")') write(*,'(" q-vector (lattice coordinates) : ")') write(*,'(3G18.10)') vecql write(*,'(" q-vector length : ",G18.10)') gqc(1) write(*,*) write(*,'(" The elements of χ labeled by (i,j) form the 4x4 matrix :")') write(*,*) write(*,'(" ⎛_|_ _ _⎞")') write(*,'(" χ(G,G'',q,w) = ⎜ | ⎟")') write(*,'(" ⎜ | ⎟")') write(*,'(" ⎝ | ⎠")') write(*,*) write(*,'(" (0,0) is the charge-charge response dρ/dv")') write(*,'(" (0,1-3) is the charge-magnetisation response dρ/dB")') write(*,'(" (1-3,0) is the magnetisation-charge response dm/v")') write(*,'(" (1-3,1-3) is the magnetisation-magnetisation response dm/dB")') write(*,*) write(*,'(" Non-interacting Kohn-Sham response function written to & &CHI0_ij.OUT")') if (.not.ncmag) then write(*,*) write(*,'(" Transverse components corresponding to m_± = m_x ± im_y")') write(*,'(" written to CHI_T.OUT and CHI0_T.OUT")') end if if (task == 331) then write(*,*) write(*,'(" Complete response function for all G, G'' written to binary & &file CHI.OUT")') write(*,'(" (array index ordering changed from version 4.5.16 onwards)")') end if end if ! write transverse response to test file call writetest(330,'transverse response function',nv=nwrf,tol=1.d-2,zva=chit) deallocate(gqc,ylmgq,sfacgq,chi,fxc) if (.not.ncmag) deallocate(chit) return contains pure subroutine tfm2213(a,b) implicit none ! arguments complex(8), intent(in) :: a(4,4) complex(8), intent(out) :: b(4,4) ! local variables integer i,j complex(8) c(4,4) do i=1,4 c(i,1)=a(i,1)+a(i,4) c(i,2)=a(i,2)+a(i,3) c(i,3)=zmi*(a(i,2)-a(i,3)) c(i,4)=a(i,1)-a(i,4) end do do j=1,4 b(1,j)=c(1,j)+c(4,j) b(2,j)=c(2,j)+c(3,j) b(3,j)=zi*(c(2,j)-c(3,j)) b(4,j)=c(1,j)-c(4,j) end do end subroutine pure subroutine tfm13t(a,b) implicit none ! arguments complex(8), intent(in) :: a(4,4) complex(8), intent(out) :: b(4,4) ! local variables integer i,j complex(8) c(4,4),z1 do i=1,4 c(i,1)=a(i,1) z1=a(i,3) c(i,2)=a(i,2)+zmi*z1 c(i,3)=a(i,2)+zi*z1 c(i,4)=a(i,4) end do do j=1,4 b(1,j)=c(1,j) z1=c(3,j) b(2,j)=c(2,j)+zi*z1 b(3,j)=c(2,j)+zmi*z1 b(4,j)=c(4,j) end do end subroutine end subroutine elk-10.4.5/src/PaxHeaders/genspfxcg.f900000644000000000000000000000013214760372377014545 xustar0030 mtime=1740764415.273364113 30 atime=1740764414.200358542 30 ctime=1740764415.273364113 elk-10.4.5/src/genspfxcg.f900000644002504400250440000000240414760372377017267 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2013 S. Sharma, J. K. Dewhurst and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genspfxcg(fxc) use modmain implicit none ! arguments complex(8), intent(out) :: fxc(ngrf,4,ngrf,4) ! local variables integer ig,jg,kg integer iv(3),i,j complex(8) z1 ! allocatable arrays real(8), allocatable :: fxcmt(:,:,:,:),fxcir(:,:,:) complex(8), allocatable :: fxcg(:) allocate(fxcmt(npmtmax,natmtot,4,4),fxcir(ngtot,4,4)) allocate(fxcg(ngvec)) ! generate the kernel f_xc in real-space call genspfxcr(.true.,fxcmt,fxcir) ! Fourier transform the kernel to G-space do i=1,4 do j=i,4 call zftrf(ngvec,ivg,vgc,fxcmt(:,:,i,j),fxcir(:,i,j),fxcg) do ig=1,ngrf do jg=1,ngrf iv(1:3)=ivg(1:3,ig)-ivg(1:3,jg) if ((iv(1) >= intgv(1,1)).and.(iv(1) <= intgv(2,1)).and. & (iv(2) >= intgv(1,2)).and.(iv(2) <= intgv(2,2)).and. & (iv(3) >= intgv(1,3)).and.(iv(3) <= intgv(2,3))) then kg=ivgig(iv(1),iv(2),iv(3)) if (kg > ngvec) cycle z1=fxcg(kg) fxc(ig,i,jg,j)=z1 fxc(jg,j,ig,i)=conjg(z1) end if end do end do end do end do deallocate(fxcmt,fxcir,fxcg) end subroutine elk-10.4.5/src/PaxHeaders/genafieldt.f900000644000000000000000000000013214760372377014663 xustar0030 mtime=1740764415.274364118 30 atime=1740764414.202358552 30 ctime=1740764415.274364118 elk-10.4.5/src/genafieldt.f900000644002504400250440000001567014760372377017416 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: genafieldt ! !INTERFACE: subroutine genafieldt ! !USES: use modmain use modtddft ! !DESCRIPTION: ! Generates a time-dependent vector potential, ${\bf A}(t)$, representing a ! laser pulse and stores it in {\tt AFIELDT.OUT}. The vector potential is ! constructed from a sum of sinusoidal waves, each modulated with a Gaussian ! envelope function: ! $$ {\bf A}(t)={\bf A}_0 ! \frac{e^{-(t-t_0)^2/2\sigma^2}}{\sigma\sqrt{2\pi}} ! \sin(\omega(t-t_0)+\phi). $$ ! Seven real numbers have to be specified for each pulse, namely the vector ! amplitude ${\bf A}_0$, peak time $t_0$, full-width at half-maximum ! $d=2\sqrt{2\ln 2}\sigma$, frequency $\omega$ and phase $\phi$. ! ! !REVISION HISTORY: ! Created May 2012 (K. Krieger) ! Modified, January 2014 (S. Sharma) ! Modified, February 2014 (JKD) ! Added spin-dependent A-fields, January 2023 (E. Harris-Lee) !EOP !BOC implicit none ! local variables integer its,i,j real(8) av0(3),t0,d,w,phi,rc real(8) ft,ppd,s,t real(8) av(3),s0,sv(3) real(8) t1,t2,t3,t4 ! conversion factor of power density to W/cm^2 real(8), parameter :: cpd=ha_si/(t_si*(100.d0*br_si)**2) ! generate the time step grid call gentimes open(50,file='TD_INFO.OUT',form='FORMATTED') write(50,*) write(50,'("(All units are atomic unless otherwise specified)")') write(50,*) write(50,'("1 atomic unit of time is ",G18.10," attoseconds")') t_si*1.d18 write(50,*) write(50,'("Total simulation time : ",G18.10)') tstime write(50,'(" in attoseconds : ",G18.10)') tstime*t_si*1.d18 write(50,*) write(50,'("Time step length : ",G18.10)') dtimes write(50,'(" in attoseconds : ",G18.10)') dtimes*t_si*1.d18 write(50,*) write(50,'("Number of time steps : ",I8)') ntimes write(50,*) write(50,'("Number of laser pulses : ",I6)') npulse write(50,'("Number of ramps : ",I6)') nramp write(50,'("Number of steps : ",I6)') nstep ! allocate and zero time-dependent A-field array if (allocated(afieldt)) deallocate(afieldt) allocate(afieldt(3,ntimes)) afieldt(1:3,1:ntimes)=0.d0 ! allocate and zero spin- and time-dependent A-field array if (tafspt) then if (allocated(afspt)) deallocate(afspt) allocate(afspt(3,3,ntimes)) afspt(1:3,1:3,1:ntimes)=0.d0 end if !----------------------! ! laser pulses ! !----------------------! do i=1,npulse ! vector amplitude av0(1:3)=pulse(1:3,i) ! frequency w=pulse(4,i) ! phase phi=pulse(5,i) ! chirp rate rc=pulse(6,i) ! peak time t0=pulse(7,i) ! full-width at half-maximum d=pulse(8,i) ! Gaussian sigma s=d/(2.d0*sqrt(2.d0*log(2.d0))) ! write information to TD_INFO.OUT write(50,*) write(50,'("Pulse : ",I6)') i write(50,'(" vector amplitude : ",3G18.10)') av0(:) write(50,'(" laser frequency : ",G18.10)') w write(50,'(" in eV : ",G18.10)') w*ha_ev write(50,'(" laser wavelength (Angstroms) : ",G18.10)') 1.d10/(w*ha_im) write(50,'(" phase (degrees) : ",G18.10)') phi write(50,'(" chirp rate : ",G18.10)') rc write(50,'(" peak time : ",G18.10)') t0 write(50,'(" full-width at half-maximum : ",G18.10)') d write(50,'(" Gaussian σ = FWHM / 2√(2ln2) : ",G18.10)') s t1=av0(1)**2+av0(2)**2+av0(3)**2 ppd=t1*(w**2)/(8.d0*pi*solsc) write(50,'(" peak laser power density : ",G18.10)') ppd write(50,'(" in W/cm² : ",G18.10)') ppd*cpd if (tafspt) then s0=pulse(9,i) sv(1:3)=pulse(10:12,i) write(50,'(" spin components for σ_0, σ_x, σ_y, σ_z : ")') write(50,'(4G18.10)') s0,sv(:) end if ! loop over time steps do its=1,ntimes t=times(its) t1=t-t0 t2=-0.5d0*(t1/s)**2 t3=w*t1+phi*pi/180.d0+0.5d0*rc*t**2 ft=exp(t2)*sin(t3) if (abs(ft) < 1.d-20) ft=0.d0 av(1:3)=ft*av0(1:3) ! spin-dependent vector potential if (tafspt) then do j=1,3 afspt(1:3,j,its)=afspt(1:3,j,its)+av(1:3)*sv(j) end do av(1:3)=s0*av(1:3) end if afieldt(1:3,its)=afieldt(1:3,its)+av(1:3) end do end do !---------------! ! ramps ! !---------------! do i=1,nramp ! vector amplitude av0(1:3)=ramp(1:3,i) ! ramp start time t0=ramp(4,i) ! linear coefficient t1=ramp(5,i) ! quadratic coefficient t2=ramp(6,i) ! cubic coefficient t3=ramp(7,i) ! quartic coefficient t4=ramp(8,i) ! write information to TD_INFO.OUT write(50,*) write(50,'("Ramp : ",I6)') i write(50,'(" vector amplitude : ",3G18.10)') av0(:) write(50,'(" ramp start time : ",G18.10)') t0 write(50,'(" coefficients : ",4G18.10)') t1,t2,t3,t4 if (tafspt) then s0=ramp(9,i) sv(1:3)=ramp(10:12,i) write(50,'(" spin components for σ_0, σ_x, σ_y, σ_z : ")') write(50,'(4G18.10)') s0,sv(:) end if ! loop over time steps do its=1,ntimes t=times(its)-t0 if (t > 0.d0) then ft=t*(t1+t*(t2+t*(t3+t*t4))) av(1:3)=ft*av0(1:3) if (tafspt) then do j=1,3 afspt(1:3,j,its)=afspt(1:3,j,its)+av(1:3)*sv(j) end do av(1:3)=s0*av(1:3) end if afieldt(1:3,its)=afieldt(1:3,its)+av(1:3) end if end do end do !---------------! ! steps ! !---------------! do i=1,nstep ! vector amplitude av(1:3)=step(1:3,i) ! step start time t0=step(4,i)-1.d-14 ! step stop time t1=step(5,i) ! write information to TD_INFO.OUT write(50,*) write(50,'("Step : ",I6)') i write(50,'(" vector amplitude : ",3G18.10)') av(:) write(50,'(" step start and stop times : ",2G18.10)') t0,t1 if (tafspt) then s0=step(6,i) sv(1:3)=step(7:9,i) write(50,'(" spin components for σ_0, σ_x, σ_y, σ_z : ")') write(50,'(4G18.10)') s0,sv(:) end if ! loop over time steps do its=1,ntimes t=times(its) if (t > t1) exit if (t >= t0) then afieldt(1:3,its)=afieldt(1:3,its)+av(1:3) if (tafspt) then do j=1,3 afspt(1:3,j,its)=afspt(1:3,j,its)+av(1:3)*sv(j) end do end if end if end do end do close(50) ! write the vector potential to AFIELDT.OUT open(50,file='AFIELDT.OUT',form='FORMATTED') write(50,'(I8," : number of time steps")') ntimes do its=1,ntimes write(50,'(I8,4G18.10)') its,times(its),afieldt(:,its) end do close(50) ! write the spin-dependent vector potential to AFSPT.OUT if (tafspt) then open(50,file='AFSPT.OUT',form='FORMATTED') write(50,'(I8," : number of time steps")') ntimes do its=1,ntimes write(50,'(I8,10G18.10)') its,times(its),afspt(:,:,its) end do close(50) end if write(*,*) write(*,'("Info(genafieldt):")') write(*,'(" Time-dependent A-field written to AFIELDT.OUT")') if (tafspt) then write(*,'(" Time- and spin-dependent A-field written to AFSPT.OUT")') end if write(*,'(" Laser pulse, ramp and step parameters written to TD_INFO.OUT")') write(*,*) write(*,'(" 1 atomic unit of time is ",G18.10," attoseconds")') t_si*1.d18 write(*,'(" Total simulation time : ",G18.10)') tstime write(*,'(" in attoseconds : ",G18.10)') tstime*t_si*1.d18 deallocate(times,afieldt) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writetddft.f900000644000000000000000000000013214760372377014741 xustar0030 mtime=1740764415.275364123 30 atime=1740764414.203358557 30 ctime=1740764415.275364123 elk-10.4.5/src/writetddft.f900000644002504400250440000001107214760372377017464 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetddft use modmain use modtddft use moddftu use moddelf implicit none ! local variables integer is,ia,ias character(32) fext ! allocatable arrays real(8), allocatable :: rvfmt(:,:,:),rvfir(:,:) ! file extension write(fext,'("_TS",I8.8,".OUT")') itimes ! delete files at first time step if (itimes <= 1) then call delfile('TOTENERGY_TD.OUT') call delfile('CHARGEMT_TD.OUT') call delfile('CHARGEIR_TD.OUT') if (spinpol) then call delfile('MOMENT_TD.OUT') call delfile('MOMENTM_TD.OUT') call delfile('MOMENTMT_TD.OUT') call delfile('MOMENTIR_TD.OUT') end if call delfile('JTOT_TD.OUT') call delfile('JTOTM_TD.OUT') if (tddos) call delfile('TDTEMP.OUT') if (tdlsj) call delfile('TDLSJ.OUT') if (tforce) call delfile('FORCETOT_TD.OUT') if (tatdisp) then call delfile('ATDISPL_TD.OUT') call delfile('ATDISPC_TD.OUT') end if if (tafindt) call delfile('AFIND_TD.OUT') end if ! total energy call writetdengy ! muffin-tin charges open(50,file='CHARGEMT_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(G18.10)') times(itimes) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(2I4,G18.10)') is,ia,chgmt(ias) end do end do write(50,*) close(50) ! interstitial charge open(50,file='CHARGEIR_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(2G18.10)') times(itimes),chgir close(50) ! write spin moments to file if required if (spinpol) call writemomtd ! total current open(50,file='JTOT_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(4G18.10)') times(itimes),jtot(:) close(50) ! total current magnitude open(50,file='JTOTM_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(4G18.10)') times(itimes),jtotm close(50) ! write the time-dependent atomic forces if (tforce.and.ttsforce) then call writetdforces open(50,file='FORCES'//trim(fext),form='FORMATTED',action='WRITE') call writeforces(50) close(50) end if ! write the time-dependent atomic displacements if (tatdisp.and.ttsforce) call writeatdisp ! write the time-dependent induced A-field if (tafindt) then open(50,file='AFIND_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(4G18.10)') times(itimes),afindt(:,0) close(50) end if ! write optional quantities if (.not.ttswrite) return ! charge density in 1D if (tdrho1d) then open(50,file='RHO1D'//trim(fext),form='FORMATTED',action='WRITE') open(51,file='RHOLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,1,rhomt,rhoir) close(50) close(51) end if ! charge density in 2D if (tdrho2d) then open(50,file='RHO2D'//trim(fext),form='FORMATTED',action='WRITE') call plot2d(.false.,50,1,rhomt,rhoir) close(50) end if ! charge density in 3D if (tdrho3d) then open(50,file='RHO3D'//trim(fext),form='FORMATTED',action='WRITE') call plot3d(50,1,rhomt,rhoir) close(50) end if ! magnetisation in 1D, 2D or 3D if ((tdmag1d.or.tdmag2d.or.tdmag3d).and.(spinpol)) then allocate(rvfmt(npmtmax,natmtot,3),rvfir(ngtot,3)) if (ncmag) then ! non-collinear rvfmt(:,:,:)=magmt(:,:,:) rvfir(:,:)=magir(:,:) else ! collinear rvfmt(:,:,1:2)=0.d0 rvfir(:,1:2)=0.d0 rvfmt(:,:,3)=magmt(:,:,1) rvfir(:,3)=magir(:,1) end if if (tdmag1d) then open(50,file='MAG1D'//trim(fext),form='FORMATTED',action='WRITE') open(51,file='MAGLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,3,rvfmt,rvfir) close(50) close(51) end if if (tdmag2d) then open(50,file='MAG2D'//trim(fext),form='FORMATTED',action='WRITE') call plot2d(.true.,50,3,rvfmt,rvfir) close(50) end if if (tdmag3d) then open(50,file='MAG3D'//trim(fext),form='FORMATTED',action='WRITE') call plot3d(50,3,rvfmt,rvfir) close(50) end if deallocate(rvfmt,rvfir) end if ! gauge-invariant current density in 1D if (tdjr1d) then open(50,file='JR1D'//trim(fext),form='FORMATTED',action='WRITE') open(51,file='JRLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,3,jrmt,jrir) close(50) close(51) end if ! gauge-invariant current density in 2D if (tdjr2d) then open(50,file='JR2D'//trim(fext),form='FORMATTED',action='WRITE') call plot2d(.true.,50,3,jrmt,jrir) close(50) end if ! gauge-invariant current density in 3D if (tdjr3d) then open(50,file='JR3D'//trim(fext),form='FORMATTED',action='WRITE') call plot3d(50,3,jrmt,jrir) close(50) end if ! calculate and write tensor moments if (dftu /= 0) then if (tmwrite) call writetdtm3 end if end subroutine elk-10.4.5/src/PaxHeaders/dielectric_tdrt.f900000644000000000000000000000013214760372377015725 xustar0030 mtime=1740764415.277364133 30 atime=1740764414.205358568 30 ctime=1740764415.277364133 elk-10.4.5/src/dielectric_tdrt.f900000644002504400250440000000667314760372377020463 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine dielectric_tdrt use modmain use modtddft implicit none ! local variables integer iw,i,j real(8) w1,w2,t0,t1 complex(8) eta,z1,z2 character(256) fname ! allocatable arrays real(8), allocatable :: w(:),wt(:),jt(:,:) complex(8), allocatable :: ew(:,:),jw(:,:),eps(:) ! initialise global variables call init0 call init1 ! generate energy grid (always non-negative) allocate(w(nwplot)) w1=max(wplot(1),0.d0) w2=max(wplot(2),w1) t1=(w2-w1)/dble(nwplot) do iw=1,nwplot w(iw)=w1+t1*dble(iw-1) end do ! i divided by the complex relaxation time eta=cmplx(0.d0,swidth,8) ! determine the weights for the spline integration allocate(wt(ntimes)) call wsplint(ntimes,times,wt) ! compute the electric field from E = -1/c dA/dt and Fourier transform allocate(ew(nwplot,3)) t0=-1.d0/solsc do i=1,3 if (task == 480) then ! Fourier transform A(t) numerically to obtain A(ω) call zftft(w,wt,3,afieldt(i,1),ew(:,i)) ! take the time derivative E(t)=-1/c dA(t)/dt analytically to get E(ω) ew(:,i)=t0*zmi*w(:)*ew(:,i) ! filter the high-frequency components from E(ω) with a Lorentzian convolution call zlrzncnv(nwplot,swidth,w,ew(:,i)) else ! analytic Fourier transform of E(t) assumed to be a delta function at t=0 t1=t0*afieldt(i,1) ew(:,i)=t1 end if end do ! read in the total current from file allocate(jt(3,ntimes)) call readjtot(jt) ! divide by the unit cell volume jt(:,:)=jt(:,:)/omega ! set the constant part of J(t) to zero if required; this effectively removes ! the Drude term if (jtconst0) then do i=1,3 t1=dot_product(wt(:),jt(i,:)) t1=t1/times(ntimes) jt(i,1:ntimes)=jt(i,1:ntimes)-t1 end do end if ! Fourier transform the current allocate(jw(nwplot,3)) do i=1,3 call zftft(w,wt,3,jt(i,1),jw(:,i)) ! filter the high-frequency components from J(ω) with a Lorentzian convolution call zlrzncnv(nwplot,swidth,w,jw(:,i)) end do deallocate(wt,jt) ! compute the dielectric function and write to file allocate(eps(nwplot)) do i=1,3 do j=1,3 do iw=1,nwplot z1=jw(iw,i) z2=ew(iw,j) t1=abs(dble(z2))+abs(aimag(z2)) if (t1 > 1.d-8) then z1=z1/z2 else z1=0.d0 end if z1=fourpi*zi*z1/(w(iw)+eta) if (i == j) z1=z1+1.d0 eps(iw)=z1 end do ! filter the high-frequency components of ϵ call zlrzncnv(nwplot,2.d0*swidth,w,eps) write(fname,'("EPSILON_TDRT_",2I1,".OUT")') i,j open(50,file=trim(fname),form='FORMATTED') do iw=1,nwplot write(50,'(2G18.10)') w(iw),dble(eps(iw)) end do write(50,*) do iw=1,nwplot write(50,'(2G18.10)') w(iw),aimag(eps(iw)) end do close(50) end do end do ! write Fourier transform of total current to file open(50,file='JTOTW.OUT',form='FORMATTED') do i=1,3 do iw=1,nwplot write(50,'(3G18.10)') w(iw),jw(iw,i) end do write(50,*) end do close(50) write(*,*) write(*,'("Info(dielectric_tdrt):")') write(*,'(" dielectric tensor determined from real-time evolution")') write(*,'(" written to EPSILON_TDRT_ij.OUT for components i,j = 1,2,3")') write(*,*) write(*,'(" (Note that only those components which are not orthogonal to the")') write(*,'(" applied A-field will be calculated correctly)")') write(*,*) write(*,'(" Fourier transform of total current J(ω) written to JTOTW.OUT")') deallocate(w,ew,jw,eps) end subroutine elk-10.4.5/src/PaxHeaders/readjtot.f900000644000000000000000000000013214760372377014375 xustar0030 mtime=1740764415.277364133 30 atime=1740764414.206358573 30 ctime=1740764415.277364133 elk-10.4.5/src/readjtot.f900000644002504400250440000000172714760372377017126 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readjtot(jt) use modmain use modtddft implicit none ! arguments real(8), intent(out) :: jt(3,ntimes) ! local variables integer its,ios real(8) times_,t1 open(50,file='JTOT_TD.OUT',form='FORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readjtot): error opening JTOT_TD.OUT")') write(*,*) stop end if do its=1,ntimes-1 read(50,*) times_,jt(:,its) t1=abs(times(its)-times_) if (t1 > 1.d-10) then write(*,*) write(*,'("Error(readjtot): time step mismatch for step number ",I8)') its write(*,'(" internal : ",G18.10)') times(its) write(*,'(" JTOT_TD.OUT : ",G18.10)') times_ write(*,*) stop end if end do close(50) ! set current at last time step jt(:,ntimes)=jt(:,ntimes-1) end subroutine elk-10.4.5/src/PaxHeaders/afindtstep.f900000644000000000000000000000013214760372377014722 xustar0030 mtime=1740764415.279364144 30 atime=1740764414.208358583 30 ctime=1740764415.279364144 elk-10.4.5/src/afindtstep.f900000644002504400250440000000330014760372377017440 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Peter Elliott, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: afindtstep ! !INTERFACE: subroutine afindtstep ! !USES: use modmain use modtddft use modmpi ! !DESCRIPTION: ! Performs a time step of the macroscopic Maxwell equation and updates the ! induced vector potential ${\bf A}(t)$. In practice, a more general damped ! Proca equation is solved: ! $$ a_0{\bf A}+a_1\dot{\bf A}+a_2\ddot{\bf A}= ! \frac{4\pi c}{\Omega}{\bf J}, $$ ! where $\Omega$ is the unit cell volume, ${\bf J}$ is the total current ! across the unit cell, and the parameters $a_i$, $i=0,1,2$ are stored in the ! array {\tt afindpm}. This generalisation allows for both a mass and damping ! term, however the default values of $a_0=a_1=0$ and $a_2=1$ recover the ! physical Maxwell equation. ! ! !REVISION HISTORY: ! Created January 2020 (P. Elliott) ! Added mass and damping terms, December 2022 (JKD) !EOP !BOC implicit none ! local variables integer i real(8) dt,t1,t2,t3 ! time step length dt=times(itimes+1)-times(itimes) ! add to the time derivative of the induced A-field t1=fourpi*solsc/omega t2=dt/afindpm(2) do i=1,3 t3=t1*jtot(i)-afindpm(1)*afindt(i,1)-afindpm(0)*afindt(i,0) afindt(i,1)=afindt(i,1)+t2*t3 end do ! add to the induced A-field afindt(1:3,0)=afindt(1:3,0)+afindt(1:3,1)*dt ! add to the total A-field afieldt(1:3,itimes+1)=afieldt(1:3,itimes+1)+afindt(1:3,0) ! write the induced A-field and its time derivative to file if (mp_mpi) then open(50,file='AFINDT.OUT',form='FORMATTED') write(50,'(6G18.10)') afindt(:,:) close(50) end if end subroutine !EOC elk-10.4.5/src/PaxHeaders/genefieldt.f900000644000000000000000000000013214760372377014667 xustar0030 mtime=1740764415.281364154 30 atime=1740764414.210358594 30 ctime=1740764415.281364154 elk-10.4.5/src/genefieldt.f900000644002504400250440000000117114760372377017411 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Peter Elliott, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genefieldt use modmain use modtddft implicit none ! local variables integer, parameter :: npm=8 integer np,it,i real(8) t0 ! automatic arrays real(8) ya(npm) ! external functions real(8), external :: polynm ! determine the electric field at the current time step t0=-1.d0/solsc np=min(npm,itimes) it=itimes-np+1 do i=1,3 ya(1:np)=afieldt(i,it:itimes) efieldt(i)=t0*polynm(1,np,times(it),ya,times(itimes)) end do end subroutine elk-10.4.5/src/PaxHeaders/energytd.f900000644000000000000000000000013214760372377014402 xustar0030 mtime=1740764415.283364164 30 atime=1740764414.211358599 30 ctime=1740764415.283364164 elk-10.4.5/src/energytd.f900000644002504400250440000000201514760372377017122 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine energytd use modmain use modtddft implicit none ! local variables integer is,ias real(8) ca,engya,t1,t2 ! external functions real(8), external :: rfinp ! Coulomb potential energy engyvcl=rfinp(rhomt,rhoir,vclmt,vclir) ! Madelung term engymad=0.d0 do ias=1,natmtot is=idxis(ias) engymad=engymad+0.5d0*spzn(is)*(vclmt(1,ias)-vcln(1,is))*y00 end do ! exchange and correlation energy engyx=rfinp(rhomt,rhoir,exmt,exir) engyc=rfinp(rhomt,rhoir,ecmt,ecir) ! vector potential contributions to energy ca=-1.d0/solsc ! coupling term -1/c A(t)⋅J(t) engya=ca*dot_product(afieldt(1:3,itimes),jtot(1:3)) ! constant term 1/2c² A²(t)Q where Q is the 'dynamic' charge ca=0.5d0/solsc**2 t1=sum(afieldt(1:3,itimes)**2) t2=sum(chgstot(1:3))/3.d0 engya=engya+ca*t1*(chgtot-t2) ! total energy engytot=engykn+0.5d0*engyvcl+engymad+engyx+engyc+engya end subroutine elk-10.4.5/src/PaxHeaders/engyknk.f900000644000000000000000000000013014760372377014225 xustar0029 mtime=1740764415.28436417 30 atime=1740764414.213358609 29 ctime=1740764415.28436417 elk-10.4.5/src/engyknk.f900000644002504400250440000000216614760372377016756 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine engyknk(ik,kmat,evecsv,evecsvt) use modmain use modtddft implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: kmat(nstsv,nstsv) complex(8), intent(in) :: evecsv(nstsv,nstsv),evecsvt(nstsv,nstsv) ! local variables integer ist real(8) wo,t1 ! allocatable arrays complex(8), allocatable :: a(:,:),b(:,:) ! external functions real(8), external :: ddot allocate(a(nstsv,nstsv),b(nstsv,nstsv)) ! form the kinetic operator matrix elements in the first-variational basis call zgemm('N','C',nstsv,nstsv,nstsv,zone,kmat,nstsv,evecsv,nstsv,zzero,a,nstsv) call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,a,nstsv,zzero,b,nstsv) ! add to the kinetic energy call zgemm('N','N',nstsv,nstsv,nstsv,zone,b,nstsv,evecsvt,nstsv,zzero,a,nstsv) do ist=1,nstsv wo=occsv(ist,ik) if (abs(wo) < epsocc) cycle wo=wo*wkpt(ik) t1=ddot(2*nstsv,evecsvt(:,ist),1,a(:,ist),1) !$OMP ATOMIC engykn=engykn+wo*t1 end do deallocate(a,b) end subroutine elk-10.4.5/src/PaxHeaders/readforcet.f900000644000000000000000000000013214760372377014677 xustar0030 mtime=1740764415.285364175 30 atime=1740764414.214358615 30 ctime=1740764415.285364175 elk-10.4.5/src/readforcet.f900000644002504400250440000000336314760372377017426 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readforcet use modmain use modtddft implicit none ! local variables integer ios,its,its_ integer is,ia,ias,is_,ia_ real(8) times_,t1 ! allocate and zero the time-dependent force array if (allocated(forcet)) deallocate(forcet) allocate(forcet(3,natmtot,ntimes)) forcet(:,:,:)=0.d0 ! read in the time-dependent total atomic forces open(50,file='FORCETOT_TD.OUT',form='FORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readforcet): error opening FORCETOT_TD.OUT")') write(*,*) stop end if do its=1,ntimes-1,ntsforce read(50,*) its_,times_ if (its /= its_) then write(*,*) write(*,'("Error(readforcet): time step number mismatch")') write(*,'(" internal : ",I8)') its write(*,'(" FORCETOT_TD.OUT : ",I8)') its_ write(*,*) stop end if t1=abs(times(its)-times_) if (t1 > 1.d-10) then write(*,*) write(*,'("Error(readforcet): time step mismatch for step number ",I8)') its write(*,'(" internal : ",G18.10)') times(its) write(*,'(" FORCETOT_TD.OUT : ",G18.10)') times_ stop end if do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) read(50,*) is_,ia_,forcet(:,ias,its) if ((is /= is_).or.(ia /= ia_)) then write(*,*) write(*,'("Error(readforcet): species or atom number mismatch for time & &step number ",I8)') its write(*,'(" internal : ",2I4)') is,ia write(*,'(" FORCETOT_TD.OUT : ",2I4)') is_,ia_ write(*,*) stop end if end do end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/tdrestart.f900000644000000000000000000000013214760372377014575 xustar0030 mtime=1740764415.287364185 30 atime=1740764414.216358625 30 ctime=1740764415.287364185 elk-10.4.5/src/tdrestart.f900000644002504400250440000000141214760372377017315 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Peter Elliott, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tdrestart use modmain use modtddft use moddftu implicit none ! last time step for which the eigenvectors were written to file call readtimes ! generate the density and magnetisation call rhomag ! compute the time-dependent Kohn-Sham potential and magnetic field call potkst ! DFT+U if (dftu /= 0) then call gendmatmt call genvmatmt end if ! read in the induced A-field and its time derivative if (tafindt) call readafindt ! read in the atomic displacements and velocities if (tatdisp) trdatdv=.true. ! begin TDDFT loop with next time step itimes0=itimes0+1 end subroutine elk-10.4.5/src/PaxHeaders/writeatdvc.f900000644000000000000000000000013014760372377014733 xustar0029 mtime=1740764415.28836419 30 atime=1740764414.218358635 29 ctime=1740764415.28836419 elk-10.4.5/src/writeatdvc.f900000644002504400250440000000101714760372377017456 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeatdvc use modmain implicit none ! local variables integer is,ia ! write the atomic displacements and velocities in Cartesian coordinates to file open(50,file='ATDVC.OUT',form='FORMATTED',action='WRITE') do is=1,nspecies do ia=1,natoms(is) write(50,'(2I4,6G18.10)') is,ia,atdvc(:,:,ia,is) end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/rhostatic.f900000644000000000000000000000013214760372377014561 xustar0030 mtime=1740764415.290364201 30 atime=1740764414.219358641 30 ctime=1740764415.290364201 elk-10.4.5/src/rhostatic.f900000644002504400250440000000550314760372377017306 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhostatic use modmain use modtddft use modmpi implicit none ! local variables integer is,ia,ias,np,i real(8) t0,t1 ! allocatable arrays real(8), allocatable :: jrmt0(:,:,:),jrir0(:,:) ! external functions real(8), external :: rfmtint,rfint ! store original parameters maxscl0=maxscl afieldc0(:)=afieldc(:) tforce0=tforce tjr0=tjr ! initialise global variables call init0 ! only one self-consistent loop required maxscl=1 ! read potential from STATE.OUT trdstate=.true. ! calculate current density with zero A-field tjr=.true. afieldc(:)=0.d0 ! switch off forces tforce=.false. ! run the ground-state calculation call gndstate ! store the current density allocate(jrmt0(npmtmax,natmtot,3),jrir0(ngtot,3)) do i=1,3 call rfcopy(jrmt(:,:,i),jrir(:,i),jrmt0(:,:,i),jrir0(:,i)) end do ! allocate static density and charge global arrays if (allocated(rhosmt)) deallocate(rhosmt) allocate(rhosmt(npmtmax,natmtot,3)) if (allocated(rhosir)) deallocate(rhosir) allocate(rhosir(ngtot,3)) if (allocated(chgsmt)) deallocate(chgsmt) allocate(chgsmt(natmtot,3)) ! magnitude of applied external A-field t0=0.75d0*solsc t1=solsc/t0 ! loop over three directions do i=1,3 afieldc(:)=0.d0 afieldc(i)=t0 ! run the ground-state calculation call gndstate ! muffin-tin static density do ias=1,natmtot is=idxis(ias) np=npmt(is) rhosmt(1:np,ias,i)=rhomt(1:np,ias)+t1*(jrmt0(1:np,ias,i)-jrmt(1:np,ias,i)) ! compute the muffin-tin static charge chgsmt(ias,i)=rfmtint(nrmt(is),nrmti(is),wr2mt(:,is),rhosmt(:,ias,i)) end do ! interstitial static density rhosir(1:ngtot,i)=rhoir(1:ngtot)+t1*(jrir0(1:ngtot,i)-jrir(1:ngtot,i)) ! compute the static charge chgstot(i)=rfint(rhosmt(:,:,i),rhosir(:,i)) end do if (mp_mpi) then ! write static density and charges to binary file open(100,file='RHOSTAT.OUT',form='UNFORMATTED',action='WRITE') write(100) natmtot write(100) npmtmax write(100) ngtot write(100) rhosmt,rhosir write(100) chgsmt write(100) chgstot close(100) ! write static charges to text file open(50,file='CHGSTAT.OUT',form='FORMATTED',action='WRITE') write(50,'("Muffin-tin static charges :")') do is=1,nspecies write(50,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) write(50,'(" core charge",T25,": ",G18.10)') chgcr(is) do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(" atom ",I4,T25,": ",3G18.10)') ia,chgsmt(ias,:) end do end do write(50,*) write(50,'("Total static charge",T25,": ",3G18.10)') chgstot(:) close(50) end if deallocate(jrmt0,jrir0) ! restore original input parameters maxscl=maxscl0 afieldc(:)=afieldc0(:) tforce=tforce0 tjr=tjr0 ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/jtotk.f900000644000000000000000000000013214760372377013714 xustar0030 mtime=1740764415.291364206 30 atime=1740764414.221358651 30 ctime=1740764415.291364206 elk-10.4.5/src/jtotk.f900000644002504400250440000000223614760372377016441 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine jtotk(ik,pmat,evecsv,evecsvt) use modmain implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: pmat(nstsv,nstsv,3) complex(8), intent(in) :: evecsv(nstsv,nstsv),evecsvt(nstsv,nstsv) ! local variables integer ist,l real(8) wo,t1 ! allocatable arrays complex(8), allocatable :: a(:,:),b(:,:) ! external functions real(8), external :: ddot allocate(a(nstsv,nstsv),b(nstsv,nstsv)) do l=1,3 ! form the momentum operator matrix elements in the first-variational basis call zgemm('N','C',nstsv,nstsv,nstsv,zone,pmat(:,:,l),nstsv,evecsv,nstsv, & zzero,a,nstsv) call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,a,nstsv,zzero,b,nstsv) ! add to the total current call zgemm('N','N',nstsv,nstsv,nstsv,zone,b,nstsv,evecsvt,nstsv,zzero,a,nstsv) do ist=1,nstsv wo=occsv(ist,ik) if (abs(wo) < epsocc) cycle wo=wo*wkpt(ik) t1=ddot(2*nstsv,evecsvt(:,ist),1,a(:,ist),1) !$OMP ATOMIC jtot(l)=jtot(l)+wo*t1 end do end do deallocate(a,b) end subroutine elk-10.4.5/src/PaxHeaders/rhosplot.f900000644000000000000000000000013214760372377014433 xustar0030 mtime=1740764415.292364211 30 atime=1740764414.222358656 30 ctime=1740764415.292364211 elk-10.4.5/src/rhosplot.f900000644002504400250440000000223114760372377017153 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhosplot use modmain use modtddft implicit none ! local variables integer is,ias,ispn integer nr,nri,iro,ir,i ! determine the static density and charge call rhostatic ! remove the core charge density do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 do ispn=1,nspncr i=1 do ir=1,nri rhosmt(i,ias,:)=rhosmt(i,ias,:)-rhocr(ir,ias,ispn) i=i+lmmaxi end do do ir=iro,nr rhosmt(i,ias,:)=rhosmt(i,ias,:)-rhocr(ir,ias,ispn) i=i+lmmaxo end do end do end do ! produce 1D plot of the static density open(50,file='RHOS1D.OUT',form='FORMATTED',action='WRITE') open(51,file='RHOSLINES.OUT',form='FORMATTED',action='WRITE') call plot1d(50,51,3,rhosmt,rhosir) close(50) close(51) write(*,*) write(*,'("Info(rhosplot):")') write(*,'(" 1D static density plot written to RHOS1D.OUT")') write(*,'(" vertex location lines written to RHOSLINES.OUT")') write(*,*) write(*,'(" The core density is not included in the plot")') end subroutine elk-10.4.5/src/PaxHeaders/bornecdyn.f900000644000000000000000000000013214760372377014544 xustar0030 mtime=1740764415.294364222 30 atime=1740764414.224358667 30 ctime=1740764415.294364222 elk-10.4.5/src/bornecdyn.f900000644002504400250440000000654114760372377017274 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine bornecdyn use modmain use modphonon use modtddft use modmpi use modtest implicit none ! local variables integer its,iw,i real(8) vc(3),w1,w2,t0,t1,t2 character(256) fext ! allocatable arrays real(8), allocatable :: w(:),wt(:),jt(:,:) real(8), allocatable :: f1(:),f2(:) complex(8), allocatable :: becw(:,:) ! initialise universal variables call init0 ! store original parameters atposl0(:,:,:)=atposl(:,:,:) atposc0(:,:,:)=atposc(:,:,:) afieldc0(:)=afieldc(:) tshift0=tshift ! no shifting of atomic basis allowed tshift=.false. ! generate the time step grid call gentimes ! allocate local arrays allocate(w(nwplot),wt(ntimes),jt(3,ntimes)) allocate(f1(ntimes),f2(ntimes),becw(nwplot,3)) ! generate frequency grid (always non-negative) w1=max(wplot(1),0.d0) w2=max(wplot(2),w1) t1=(w2-w1)/dble(nwplot) do iw=1,nwplot w(iw)=w1+t1*dble(iw-1) end do ! determine the weights for the spline integration call wsplint(ntimes,times,wt) ! generate a zero A-field and write to file npulse=0 nramp=0 if (mp_mpi) call genafieldt ! initial ground-state run should start from atomic densities trdstate=.false. ! begin new Born effective charge task 10 continue call bectask(80,fext) ! if nothing more to do then restore original input parameters and return if (isph == 0) then filext='.OUT' atposl(:,:,:)=atposl0(:,:,:) afieldc(:)=afieldc0(:) tshift=tshift0 trdatdv=.false. deallocate(w,wt,jt,f1,f2,becw) return end if if (mp_mpi) then write(*,'("Info(bornecdyn): working on ",A)') 'BEC'//trim(fext) end if ! break the crystal symmetry for the displaced atom atposl(:,:,:)=atposl0(:,:,:) atposc(:,:,:)=atposc0(:,:,:) vc(:)=atposc(:,iaph,isph) vc(ipph)=vc(ipph)-0.5d0*deltaph call r3mv(ainv,vc,atposl(:,iaph,isph)) ! apply a small static A-field afieldc(:)=0.d0 afieldc(ipph)=1.d-4 ! run the ground-state calculation call gndstate ! subsequent calculations will read in the previous potential trdstate=.true. ! write zero atomic forces to file if (mp_mpi) call becforce ! write displacement to file atdvc(:,:,:,:)=0.d0 atdvc(ipph,0,iaph,isph)=deltaph if (mp_mpi) call writeatdvc trdatdv=.true. ! run the time evolution calculation with Ehrenfest dynamics task=462 call tddft task=478 ! read in the total current from file call readjtot(jt) ! filter the high-frequency components from the current do its=1,ntimes t1=exp(-swidth*times(its)) jt(:,its)=t1*jt(:,its) end do ! compute the dynamical BEC from the Fourier transformed current t0=1.d0/(deltaph*cos(tdphi)) do i=1,3 call zftft(w,wt,3,jt(i,1),becw(:,i)) becw(:,i)=t0*becw(:,i) end do ! static and nuclear charge t1=sum(chgsmt(iasph,1:3))/3.d0+spzn(isph) ! write Born effective charge matrix row to file if (mp_mpi) then do i=1,3 if (i == ipph) then t2=t1 else t2=0.d0 end if do iw=1,nwplot write(80,'(2G18.10)') w(iw),dble(becw(iw,i))+t2 end do write(80,*) do iw=1,nwplot write(80,'(2G18.10)') w(iw),aimag(becw(iw,i)) end do write(80,*) end do close(80) end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! write test file if required and return if (test) then call writetest(478,'dynamical Born effective charge',nv=nwplot,tol=1.d-2, & zva=becw) return end if goto 10 end subroutine elk-10.4.5/src/PaxHeaders/becforce.f900000644000000000000000000000013214760372377014331 xustar0030 mtime=1740764415.295364227 30 atime=1740764414.226358677 30 ctime=1740764415.295364227 elk-10.4.5/src/becforce.f900000644002504400250440000000115314760372377017053 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine becforce use modmain use modphonon use modtddft implicit none integer its,is,ia ! generate the time step grid call gentimes ! write zero force to file for all time steps open(50,file='FORCETOT_TD.OUT',form='FORMATTED') do its=1,ntimes,ntsforce write(50,'(I8,G18.10)') its,times(its) do is=1,nspecies do ia=1,natoms(is) write(50,'(2I4,3G18.10)') is,ia,0.d0,0.d0,0.d0 end do end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/tdinit.f900000644000000000000000000000013214760372377014054 xustar0030 mtime=1740764415.296364232 30 atime=1740764414.228358687 30 ctime=1740764415.296364232 elk-10.4.5/src/tdinit.f900000644002504400250440000000674114760372377016606 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tdinit use modmain use modtddft use moddftu use modmpi use modomp use modramdisk implicit none ! local variables integer ik ! allocatable arrays real(8), allocatable :: evalfv(:,:) complex(8), allocatable :: evecfv(:,:,:),evecsv(:,:) ! flag for starting at t=0 or a restart tdt0=((task == 460).or.(task == 462)) ! determine the static density and charge and write to file if (tdt0) call rhostatic ! store original parameters tforce0=tforce tfav00=tfav0 tjr0=tjr ! currents should be calculated with forces if (tforce) tjr=.true. ! average force can be non-zero (allow for translation of atomic basis) tfav0=.false. ! ensure eigenvectors are written to disk during initialisation wrtdsk0=wrtdsk wrtdsk=.true. ! initialise global variables call init0 call init1 ! read the charge density and potentials from file call readstate call genvsig call gencore call energykncr call linengy call genapwlofr call gensocfr if (tdt0) then ! generate eigenvalues and eigenvectors only at t=0 (not for the restart) for ! the k-point set reduced with the symmetries which leave A(t) invariant for all ! time steps call genevfsv else ! only read in the second-variational eigenvalues for restarts call readevalsv ! read in the static density and charge call readrhos end if ! compute the occupation numbers call occupy ! DFT+U if (dftu /= 0) then call gendmatmt call genvmatmt call vmatmtsc if (tmwrite) call genwkpr0 end if ! generate the kinetic matrix elements in the second-variational basis call genkmat(.false.,.false.) ! write the momentum matrix elements in the second-variational basis call genpmat ! copy EVALFV.OUT, EVECFV.OUT, OCCSV.OUT and EVECSV.OUT to _TD.OUT extension if (tdt0) then allocate(evalfv(nstfv,nspnfv),evecfv(nmatmax,nstfv,nspnfv)) allocate(evecsv(nstsv,nstsv)) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle call getevalfv('.OUT',ik,vkl(:,ik),evalfv) call putevalfv('_TD.OUT',ik,evalfv) call getevecfv('.OUT',ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call putevecfv('_TD.OUT',ik,evecfv) call putoccsv('_TD.OUT',ik,occsv(:,ik)) call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! randomise eigenvectors at t=0 if required call rndevsv(rndevt0,evecsv) call putevecsv('_TD.OUT',ik,evecsv) end do deallocate(evalfv,evecfv,evecsv) end if ! set global file extension filext='_TD.OUT' ! output the new k-point set to file if (mp_mpi) call writekpts ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! Ehrenfest dynamics if ((task == 462).or.(task == 463)) then ! forces should not be calculated tforce=.false. ! enable small amplitude displacements tatdisp=.true. ! zero the displacements and velocities atdvc(:,:,:,:)=0.d0 ! generate the gradient of the nucleus and static density Coulomb potential call gengvnsmt end if if (tdt0) then ! start from t=0 itimes0=1 else ! restart if required call tdrestart end if ! deallocate the static density if not required if (.not.tjr) deallocate(rhosmt,rhosir) ! read the forces calculated during the previous TDDFT run if (tatdisp) call readforcet ! read the atomic displacements and velocities if (trdatdv) call readatdvc wrtdsk=wrtdsk0 ! make the time-dependent Kohn-Sham orbitals strictly orthogonal after each ! time step for complex time evolution if (tdphi /= 0.d0) ntsorth=1 end subroutine elk-10.4.5/src/PaxHeaders/readrhos.f900000644000000000000000000000013214760372377014370 xustar0030 mtime=1740764415.298364242 30 atime=1740764414.229358693 30 ctime=1740764415.298364242 elk-10.4.5/src/readrhos.f900000644002504400250440000000277714760372377017127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readrhos use modmain use modtddft implicit none integer ios integer natmtot_,npmtmax_,ngtot_ ! allocate static density and charge global arrays if (allocated(rhosmt)) deallocate(rhosmt) allocate(rhosmt(npmtmax,natmtot,3)) if (allocated(rhosir)) deallocate(rhosir) allocate(rhosir(ngtot,3)) if (allocated(chgsmt)) deallocate(chgsmt) allocate(chgsmt(natmtot,3)) open(100,file='RHOSTAT.OUT',form='UNFORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readrhos): error opening RHOSTAT.OUT")') write(*,*) stop end if read(100) natmtot_ if (natmtot /= natmtot_) then write(*,*) write(*,'("Error(readrhos): differing natmtot")') write(*,'(" current : ",I6)') natmtot write(*,'(" RHOSTAT.OUT : ",I6)') natmtot_ write(*,*) stop end if read(100) npmtmax_ if (npmtmax /= npmtmax_) then write(*,*) write(*,'("Error(readrhos): differing npmtmax")') write(*,'(" current : ",I6)') npmtmax write(*,'(" RHOSTAT.OUT : ",I6)') npmtmax_ write(*,*) stop end if read(100) ngtot_ if (ngtot /= ngtot_) then write(*,*) write(*,'("Error(readrhos): differing ngtot")') write(*,'(" current : ",I8)') ngtot write(*,'(" RHOSTAT.OUT : ",I8)') ngtot_ write(*,*) stop end if read(100) rhosmt,rhosir read(100) chgsmt read(100) chgstot close(100) end subroutine elk-10.4.5/src/PaxHeaders/gengvnsmt.f900000644000000000000000000000013214760372377014571 xustar0030 mtime=1740764415.299364248 30 atime=1740764414.231358703 30 ctime=1740764415.299364248 elk-10.4.5/src/gengvnsmt.f900000644002504400250440000000270514760372377017317 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gengvnsmt use modmain use modtddft implicit none ! local variables integer is,ias integer nr,nri,iro integer np,i0,i1 ! allocatable arrays real(8), allocatable :: rfmt(:) complex(8), allocatable :: zrhomt(:),zvclmt(:) ! allocate local arrays allocate(rfmt(npmtmax),zrhomt(npmtmax),zvclmt(npmtmax)) ! allocate global array if (allocated(gvnsmt)) deallocate(gvnsmt) allocate(gvnsmt(npmtmax,3,natmtot)) ! loop over atoms do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) iro=nri+1 np=npmt(is) ! take the average of the static density over the three directions rfmt(1:np)=(1.d0/3.d0) & *(rhosmt(1:np,ias,1)+rhosmt(1:np,ias,2)+rhosmt(1:np,ias,3)) ! convert to complex spherical harmonics expansion call rtozfmt(nr,nri,rfmt,zrhomt) ! solve Poisson's equation in the muffin-tin call zpotclmt(nr,nri,nrmtmax,rlmt(:,:,is),wprmt(:,:,is),zrhomt,zvclmt) ! add the nuclear Coulomb potential i1=lmmaxi*(nri-1)+1 zvclmt(1:i1:lmmaxi)=zvclmt(1:i1:lmmaxi)+vcln(1:nri,is) i0=i1+lmmaxi i1=lmmaxo*(nr-iro)+i0 zvclmt(i0:i1:lmmaxo)=zvclmt(i0:i1:lmmaxo)+vcln(iro:nr,is) ! compute the gradient of the potential and store in global array call gradzfmt(nr,nri,rlmt(:,-1,is),wcrmt(:,:,is),zvclmt,npmtmax, & gvnsmt(:,:,ias)) end do deallocate(rfmt,zrhomt,zvclmt) end subroutine elk-10.4.5/src/PaxHeaders/genhafspt.f900000644000000000000000000000013214760372377014540 xustar0030 mtime=1740764415.300364253 30 atime=1740764414.232358708 30 ctime=1740764415.300364253 elk-10.4.5/src/genhafspt.f900000644002504400250440000000211614760372377017262 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 E. Harris-Lee, S. Sharma and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genhafspt(evecsv,pmat,h) use modmain use modtddft implicit none ! arguments complex(8), intent(in) :: evecsv(nstsv,nstsv),pmat(nstsv,nstsv,3) complex(8), intent(inout) :: h(nstsv,nstsv) ! local variables integer i,j,l real(8) ca,v(3) complex(8) zm(2,2) ! allocatable arrays complex(8), allocatable :: smat(:,:,:,:) allocate(smat(nstsv,nstsv,2,2)) ! generate the spin operator matrix elements in the second-variational basis call gensmatk(evecsv,smat) ! coupling constant of the external spin-polarised A-field (-1/c) ca=-1.d0/solsc ! add the spin-current operator to the Hamiltonian do l=1,3 v(:)=ca*afspt(l,:,itimes) zm(1,1)=v(3) zm(1,2)=cmplx(v(1),-v(2),8) zm(2,1)=cmplx(v(1),v(2),8) zm(2,2)=-v(3) do j=1,2 do i=1,2 call zhemm('L','U',nstsv,nstsv,zm(i,j),pmat(:,:,l),nstsv,smat(:,:,i,j), & nstsv,zone,h,nstsv) end do end do end do deallocate(smat) end subroutine elk-10.4.5/src/PaxHeaders/writeaxsf.f900000644000000000000000000000013214760372377014575 xustar0030 mtime=1740764415.302364263 30 atime=1740764414.234358718 30 ctime=1740764415.302364263 elk-10.4.5/src/writeaxsf.f900000644002504400250440000000163314760372377017322 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeaxsf use modmain use modtddft implicit none ! local variables integer is,ia ! write header at first time step if (itimes <= 1) then open(50,file='crystal.axsf',form='FORMATTED') write(50,'("ANIMSTEPS ",I8)') (ntimes-2)/ntsforce+1 write(50,'("CRYSTAL")') write(50,'("PRIMVEC")') write(50,'(3G18.10)') avec(:,1)*br_ang write(50,'(3G18.10)') avec(:,2)*br_ang write(50,'(3G18.10)') avec(:,3)*br_ang close(50) end if open(50,file='crystal.axsf',form='FORMATTED',position='APPEND') write(50,*) write(50,'("PRIMCOORD ",I8)') (itimes-1)/ntsforce+1 write(50,'(2I8)') natmtot,1 do is=1,nspecies do ia=1,natoms(is) write(50,'(A,3G18.10)') trim(spsymb(is)),atposc(:,ia,is)*br_ang end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/atptstep.f900000644000000000000000000000013214760372377014425 xustar0030 mtime=1740764415.303364268 30 atime=1740764414.236358729 30 ctime=1740764415.303364268 elk-10.4.5/src/atptstep.f900000644002504400250440000000163614760372377017155 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine atptstep(ft) use modmain use modtddft use modmpi implicit none ! arguments real(8), intent(in) :: ft(3,natmtot) ! local variables integer itn,is,ia,ias real(8) dt,t1,t2 ! next time step when the forces will be calculated itn=itimes+ntsforce if (itn > ntimes) return ! time step length dt=times(itn)-times(itimes) do is=1,nspecies t1=1.d0-atdfc*dt if (t1 < 0.d0) t1=0.d0 t2=dt/spmass(is) do ia=1,natoms(is) ias=idxas(ia,is) ! add to the atomic velocities atdvc(1:3,1,ia,is)=t1*atdvc(1:3,1,ia,is)+t2*ft(1:3,ias) ! add to the atomic displacements atdvc(1:3,0,ia,is)=atdvc(1:3,0,ia,is)+atdvc(1:3,1,ia,is)*dt end do end do ! write the atomic displacements and velocities to file if (mp_mpi) call writeatdvc end subroutine elk-10.4.5/src/PaxHeaders/potkst.f900000644000000000000000000000013214760372377014105 xustar0030 mtime=1740764415.305364279 30 atime=1740764414.237358734 30 ctime=1740764415.305364279 elk-10.4.5/src/potkst.f900000644002504400250440000000053314760372377016630 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potkst use modmain use modtddft implicit none ! adiabatic approximation to the exchange-correlation potential call potks(.true.) end subroutine elk-10.4.5/src/PaxHeaders/tdbackup.f900000644000000000000000000000013214760372377014356 xustar0030 mtime=1740764415.306364284 30 atime=1740764414.239358745 30 ctime=1740764415.306364284 elk-10.4.5/src/tdbackup.f900000644002504400250440000000207714760372377017106 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tdbackup use modmain use modtddft use modmpi use modramdisk implicit none ! local variables integer ik ! allocatable arrays complex(8), allocatable :: evecsvt(:,:) if (ntsbackup < 1) return if (mod(itimes-1,ntsbackup) /= 0) return ! ensure eigenvectors are written to disk wrtdsk0=wrtdsk wrtdsk=.true. allocate(evecsvt(nstsv,nstsv)) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! read in time-dependent Kohn-Sham eigenvectors call getevecsv(filext,ik,vkl(:,ik),evecsvt) ! write eigenvectors to backup file call putevecsv('_TD_BACKUP.OUT',ik,evecsvt) end do deallocate(evecsvt) ! write the time step backup file if (mp_mpi) then open(50,file='TIMESTEP_BACKUP.OUT',form='FORMATTED') write(50,'(I8,G18.10)') itimes,times(itimes) close(50) end if wrtdsk=wrtdsk0 ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/writetimes.f900000644000000000000000000000013214760372377014755 xustar0030 mtime=1740764415.307364289 30 atime=1740764414.241358755 30 ctime=1740764415.307364289 elk-10.4.5/src/writetimes.f900000644002504400250440000000057514760372377017506 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetimes use modmain use modtddft implicit none open(50,file='TIMESTEP.OUT',form='FORMATTED') write(50,'(I8,G18.10)') itimes,times(itimes) close(50) end subroutine elk-10.4.5/src/PaxHeaders/readtimes.f900000644000000000000000000000012514760372377014540 xustar0028 mtime=1740764415.3093643 29 atime=1740764414.24235876 28 ctime=1740764415.3093643 elk-10.4.5/src/readtimes.f900000644002504400250440000000211514760372377017257 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readtimes use modmain use modtddft implicit none ! local variables integer ios real(8) times_,t1 open(50,file='TIMESTEP.OUT',form='FORMATTED',status='OLD',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readtimes): error opening TIMESTEP.OUT")') write(*,*) stop end if read(50,*,iostat=ios) itimes0,times_ if (ios /= 0) then write(*,*) write(*,'("Error(readtimes): error reading time step from TIMESTEP.OUT")') write(*,*) stop end if if ((itimes0 < 1).or.(itimes0 > ntimes)) then write(*,*) write(*,'("Error(readtimes): invalid itimes : ",I8)') itimes0 write(*,*) stop end if t1=abs(times(itimes0)-times_) if (t1 > 1.d-8) then write(*,*) write(*,'("Error(readtimes): differing time step")') write(*,'(" current : ",G18.10)') times(itimes0) write(*,'(" TIMESTEP.OUT : ",G18.10)') times_ write(*,*) stop end if close(50) end subroutine elk-10.4.5/src/PaxHeaders/gentimes.f900000644000000000000000000000012714760372377014400 xustar0029 mtime=1740764415.31136431 29 atime=1740764414.24435877 29 ctime=1740764415.31136431 elk-10.4.5/src/gentimes.f900000644002504400250440000000117714760372377017124 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gentimes use modmain use modtddft implicit none ! local variables integer its if (tstime < dtimes) then write(*,*) write(*,'("Error(gentimes): tstime < dtimes : ",2G18.10)') tstime,dtimes write(*,*) stop end if ! number of time steps ntimes=nint(tstime/dtimes)+1 ! generate the time step array if (allocated(times)) deallocate(times) allocate(times(ntimes)) do its=1,ntimes times(its)=dble(its-1)*dtimes end do end subroutine elk-10.4.5/src/PaxHeaders/readafieldt.f900000644000000000000000000000013214760372377015025 xustar0030 mtime=1740764415.312364315 30 atime=1740764414.245358776 30 ctime=1740764415.312364315 elk-10.4.5/src/readafieldt.f900000644002504400250440000000475414760372377017561 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readafieldt use modmain use modtddft implicit none ! local variables integer ios,ntimes_,its,its_ real(8) times_,t1 ! generate the time step grid call gentimes ! read in the time-dependent vector potential open(50,file='AFIELDT.OUT',form='FORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readafieldt): error opening AFIELDT.OUT")') write(*,*) stop end if read(50,*) ntimes_ if (ntimes_ < 1) then write(*,*) write(*,'("Error(readafieldt): ntimes < 1 : ",I8)') ntimes_ write(*,*) stop end if ntimes=min(ntimes,ntimes_) if (allocated(afieldt)) deallocate(afieldt) allocate(afieldt(3,ntimes)) do its=1,ntimes read(50,*) its_,times_,afieldt(:,its) if (its /= its_) then write(*,*) write(*,'("Error(readafieldt): time step number mismatch")') write(*,'(" internal : ",I8)') its write(*,'(" AFIELDT.OUT : ",I8)') its_ write(*,*) stop end if t1=abs(times(its)-times_) if (t1 > 1.d-10) then write(*,*) write(*,'("Error(readafieldt): time step mismatch for step number ",& &I8)') its write(*,'(" internal : ",G18.10)') times(its) write(*,'(" AFIELDT.OUT : ",G18.10)') times_ stop end if end do close(50) if (.not.tafspt) return open(50,file='AFSPT.OUT',form='FORMATTED',action='READ',status='OLD',iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readafieldt): error opening AFSPT.OUT")') write(*,*) stop end if read(50,*) ntimes_ if (ntimes /= ntimes_) then write(*,*) write(*,'("Error(readafieldt): differing ntimes")') write(*,'(" internal : ",I8)') ntimes write(*,'(" AFSPT.OUT : ",I8)') ntimes_ write(*,*) stop end if if (allocated(afspt)) deallocate(afspt) allocate(afspt(3,3,ntimes)) do its=1,ntimes read(50,*) its_,times_,afspt(:,:,its) if (its /= its_) then write(*,*) write(*,'("Error(readafieldt): time step number mismatch")') write(*,'(" internal : ",I8)') its write(*,'(" AFSPT.OUT : ",I8)') its_ write(*,*) stop end if t1=abs(times(its)-times_) if (t1 > 1.d-10) then write(*,*) write(*,'("Error(readafieldt): time step mismatch for step number ",& &I8)') its write(*,'(" internal : ",G18.10)') times(its) write(*,'(" AFSPT.OUT : ",G18.10)') times_ stop end if end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/genjr.f900000644000000000000000000000013214760372377013666 xustar0030 mtime=1740764415.314364325 30 atime=1740764414.247358786 30 ctime=1740764415.314364325 elk-10.4.5/src/genjr.f900000644002504400250440000000154114760372377016411 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genjr use modmain use modtddft implicit none ! local variables integer is,ias,np,l real(8) ca,t1 ! generate the paramagnetic current call genjpr ! add the diamagnetic term if a time-dependent A-field is present if (tafieldt) then ! coupling constant of the external A-field (-1/c) ca=-1.d0/solsc ! muffin-tin part do l=1,3 t1=ca*afieldt(l,itimes) do ias=1,natmtot is=idxis(ias) np=npmt(is) jrmt(1:np,ias,l)=jrmt(1:np,ias,l)+t1*(rhomt(1:np,ias)-rhosmt(1:np,ias,l)) end do end do ! interstitial part do l=1,3 t1=ca*afieldt(l,itimes) jrir(1:ngtot,l)=jrir(1:ngtot,l)+t1*(rhoir(1:ngtot)-rhosir(1:ngtot,l)) end do end if end subroutine elk-10.4.5/src/PaxHeaders/tddft.f900000644000000000000000000000013214760372377013666 xustar0030 mtime=1740764415.315364331 30 atime=1740764414.249358796 30 ctime=1740764415.315364331 elk-10.4.5/src/tddft.f900000644002504400250440000000572414760372377016420 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tddft use modmain use modtddft use moddftu use modmpi use modomp use modramdisk use modtest implicit none if (tshift) then write(*,*) write(*,'("Error(tddft): use tshift = .false. for the ground-state run")') write(*,*) stop end if ! initialise TDDFT variables call tdinit ! set the stop signal to .false. tstop=.false. !---------------------------------! ! main loop over time steps ! !---------------------------------! if (mp_mpi) write(*,*) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) do itimes=itimes0,ntimes-1 if (mp_mpi) then write(*,'("Info(tddft): time step ",I8," of ",I8,", t = ",G18.10)') & itimes,ntimes-1,times(itimes) end if ! reset the OpenMP thread variables call omp_reset ! check for STOP file call checkstop ! write all files on last loop if ((itimes == ntimes-1).or.tstop) wrtdsk=.true. ! flag for writing observables at this time step ttswrite=.false. if (ntswrite(1) > 0) then if (mod(itimes-1,ntswrite(1)) == 0) then if ((itimes == 1).or.(itimes >= ntswrite(2))) ttswrite=.true. end if end if ! flag for calculating forces at this time step ttsforce=(mod(itimes-1,ntsforce) == 0) ! evolve the wavefunctions across a single time step call timestep ! generate the density and magnetisation at current time step call rhomag ! compute the gauge-invariant current j(r) if required if (tjr) call genjr ! time step the induced A-field if (tafindt) call afindtstep ! calculate the electric field call genefieldt ! compute the time-dependent Kohn-Sham potential and magnetic field call potkst ! add the fixed spin moment effective field if required call addbfsm ! DFT+U if (dftu /= 0) then call gendmatmt call genvmatmt call vmatmtsc end if ! compute the total energy call energytd ! calculate the atomic forces if required if (tforce.and.ttsforce) call force ! time step the atomic positions for Ehrenfest dynamics using forces calculated ! during the previous TDDFT run if (tatdisp.and.ttsforce) call atptstep(forcet(:,:,itimes)) ! write general TDDFT output if (mp_mpi) call writetddft ! write optional TDDFT output if (ttswrite) then ! write time-dependent DOS if (tddos) call writetddos ! write muffin-tin L, S and J if required if (tdlsj) call writetdlsj ! write the k-point dependent total current if (tdjtk) call writetdjtk ! write the k-point dependent excited density and magnetisation if (tdxrmk) call writexrmk end if if (tstop) exit end do filext='.OUT' ! restore original input parameters tforce=tforce0 tfav0=tfav00 tjr=tjr0 tatdisp=.false. ! write the total current of the last step to test file call writetest(460,'total current of last time step',nv=3,tol=5.d-4,rva=jtot) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/timestep.f900000644000000000000000000000013214760372377014413 xustar0030 mtime=1740764415.316364336 30 atime=1740764414.250358801 30 ctime=1740764415.316364336 elk-10.4.5/src/timestep.f900000644002504400250440000001125114760372377017135 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine timestep use modmain use modtddft use modmpi use modomp implicit none ! local variables integer ik,i,nthd real(8) ca,dt,t1 complex(8) z1,z2 ! automatic arrays real(8) w(nstsv) ! allocatable arrays real(8), allocatable :: vmt(:,:),vir(:),bmt(:,:,:),bir(:,:) complex(8), allocatable :: evecsv(:,:),evectv(:,:),evecsvt(:,:) complex(8), allocatable :: kmat(:,:),pmat(:,:,:) complex(8), allocatable :: a(:,:),b(:,:),c(:,:) if (itimes >= ntimes) then write(*,*) write(*,'("Error(timestep): itimes >= ntimes : ",2I8)') itimes,ntimes write(*,*) stop end if allocate(vmt(npcmtmax,natmtot),vir(ngtc)) if (spinpol) then allocate(bmt(npcmtmax,natmtot,ndmag),bir(ngtc,ndmag)) end if ! generate the Kohn-Sham potential and magnetic field in spherical coordinates ! and multiply by the radial integration weights; also multiply the interstitial ! potential with the characteristic function call vblocal(vmt,vir,bmt,bir) ! time step length dt=times(itimes+1)-times(itimes) ! zero the kinetic energy engykn=0.d0 ! zero the total current jtot(1:3)=0.d0 ! loop over k-points call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv,evectv,evecsvt) & !$OMP PRIVATE(kmat,pmat,w,a,b,c) & !$OMP PRIVATE(i,t1,z1,z2) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv),evectv(nstsv,nstsv),evecsvt(nstsv,nstsv)) allocate(kmat(nstsv,nstsv),pmat(nstsv,nstsv,3)) allocate(a(nstsv,nstsv),b(nstsv,nstsv),c(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! get the kinetic matrix elements from file call getkmat(ik,kmat) ! get the momentum matrix elements from file call getpmat(vkl(:,ik),pmat) ! generate the Hamiltonian matrix in the ground-state second-variational basis call genhmlt(ik,vmt,vir,bmt,bir,kmat,pmat,evectv) ! diagonalise the Hamiltonian to get third-variational eigenvectors if (spinpol.and.(.not.ncmag)) then ! collinear case requires block diagonalisation call eveqnzh(nstfv,nstsv,evectv,w) evectv(nstfv+1:nstsv,1:nstfv)=0.d0 evectv(1:nstfv,nstfv+1:nstsv)=0.d0 i=nstfv+1 call eveqnzh(nstfv,nstsv,evectv(i,i),w(i)) else ! non-collinear or spin-unpolarised: full diagonalisation call eveqnzh(nstsv,nstsv,evectv,w) end if ! read in ground-state eigenvectors call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! convert third-variational eigenvectors to first-variational basis call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,evectv,nstsv,zzero,a, & nstsv) ! time propagate instantaneous eigenvectors across one time step if (tdphi == 0.d0) then ! real time evolution do i=1,nstsv t1=-w(i)*dt z1=cmplx(cos(t1),sin(t1),8) b(1:nstsv,i)=z1*a(1:nstsv,i) end do else ! complex time evolution z2=cmplx(sin(tdphi),cos(tdphi),8) do i=1,nstsv t1=-w(i)*dt z1=exp(t1*z2) b(1:nstsv,i)=z1*a(1:nstsv,i) end do end if ! read in time-dependent Kohn-Sham eigenvectors (first-variational basis) call getevecsv(filext,ik,vkl(:,ik),evecsvt) ! apply time evolution operator call zgemm('C','N',nstsv,nstsv,nstsv,zone,a,nstsv,evecsvt,nstsv,zzero,c,nstsv) call zgemm('N','N',nstsv,nstsv,nstsv,zone,b,nstsv,c,nstsv,zzero,evecsvt,nstsv) ! orthonormalise the eigenvectors if required if (ntsorth > 0) then if (mod(itimes-1,ntsorth) == 0) call unitary(nstsv,evecsvt) end if ! add to the kinetic energy call engyknk(ik,kmat,evecsv,evecsvt) ! add to the total current call jtotk(ik,pmat,evecsv,evecsvt) ! write the new eigenvectors to file call putevecsv(filext,ik,evecsvt) end do !$OMP END DO deallocate(evecsv,evectv,evecsvt) deallocate(kmat,pmat,a,b,c) !$OMP END PARALLEL call freethd(nthd) deallocate(vmt,vir) if (spinpol) deallocate(bmt,bir) ! add the kinetic energy and total current from each process and redistribute if (np_mpi > 1) then call mpi_allreduce(mpi_in_place,engykn,1,mpi_double_precision,mpi_sum,mpicom,& ierror) call mpi_allreduce(mpi_in_place,jtot,3,mpi_double_precision,mpi_sum,mpicom, & ierror) end if ! add the core kinetic energy engykn=engykn+engykncr ! coupling constant of the external A-field (-1/c) ca=-1.d0/solsc ! add the diamagnetic current to total jtot(1:3)=jtot(1:3)+ca*afieldt(1:3,itimes)*(chgtot-chgstot(1:3)) ! symmetrise the vector call symvec(jtot) ! total current magnitude jtotm=norm2(jtot(1:3)) ! write the time step to file if (mp_mpi) call writetimes ! backup existing time-dependent Kohn-Sham eigenvectors if required call tdbackup ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/writetdjtk.f900000644000000000000000000000013214760372377014754 xustar0030 mtime=1740764415.318364346 30 atime=1740764414.252358812 30 ctime=1740764415.318364346 elk-10.4.5/src/writetdjtk.f900000644002504400250440000000516214760372377017502 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2023 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writetdjtk use modmain use modtddft use modmpi use modomp implicit none ! local variables integer ik,ist,l,lp,nthd real(8) ca,t1,t2 complex(8) z1 character(32) fext ! allocatable arrays real(8), allocatable :: jtk(:,:) complex(8), allocatable :: evecsv(:,:),evecsvt(:,:) complex(8), allocatable :: pmat(:,:,:),a(:,:),b(:,:) ! external functions complex(8), external :: zdotc ! coupling constant of the external A-field (-1/c) ca=-1.d0/solsc allocate(jtk(3,nkpt)) jtk(:,:)=0.d0 call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv,evecsvt,pmat) & !$OMP PRIVATE(a,b,l,t1,t2,ist,z1) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv),evecsvt(nstsv,nstsv)) allocate(pmat(nstsv,nstsv,3),a(nstsv,nstsv),b(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! get the momentum matrix elements from file call getpmat(vkl(:,ik),pmat) ! read in ground-state eigenvectors call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! read in time-dependent Kohn-Sham eigenvectors (first-variational basis) call getevecsv(filext,ik,vkl(:,ik),evecsvt) do l=1,3 ! form the momentum operator matrix elements in the first-variational basis call zgemm('N','C',nstsv,nstsv,nstsv,zone,pmat(:,:,l),nstsv,evecsv,nstsv, & zzero,a,nstsv) call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,a,nstsv,zzero,b, & nstsv) call zgemm('N','N',nstsv,nstsv,nstsv,zone,b,nstsv,evecsvt,nstsv,zzero,a, & nstsv) ! add to the total current for this k-point (including diamagnetic contribution) t1=ca*afieldt(l,itimes) do ist=1,nstsv t2=occsv(ist,ik) if (abs(t2) > epsocc) then z1=zdotc(nstsv,evecsvt(:,ist),1,a(:,ist),1) jtk(l,ik)=jtk(l,ik)+t2*(dble(z1)+t1) end if end do end do end do !$OMP END DO deallocate(evecsv,evecsvt,pmat,a,b) !$OMP END PARALLEL call freethd(nthd) ! broadcast current array to every MPI process if (np_mpi > 1) then do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(jtk(:,ik),3,mpi_double_precision,lp,mpicom,ierror) end do end if ! write k-point dependent total current to file if (mp_mpi) then ! file extension write(fext,'("_TS",I8.8,".OUT")') itimes open(50,file='JTOTK'//trim(fext),form='FORMATTED',action='WRITE') do ik=1,nkpt write(50,'(I6,6G18.10)') ik,vkl(:,ik),jtk(:,ik) end do close(50) end if deallocate(jtk) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/writexrmk.f900000644000000000000000000000013214760372377014615 xustar0030 mtime=1740764415.319364351 30 atime=1740764414.254358822 30 ctime=1740764415.319364351 elk-10.4.5/src/writexrmk.f900000644002504400250440000000625114760372377017343 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Peter Elliott, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writexrmk use modmain use modtddft use modmpi use modomp use moddelf implicit none ! local variables integer ik,ist,jst,i integer lp,nthd real(8) xchg,t1,t2 complex(8) z1 ! automatic arrays real(8) xrk(nkpt),xmk(ndmag,nkpt) complex(8) zv(nstsv) character(32) fext ! allocatable arrays complex(8), allocatable :: evecsv(:,:),evecsvt(:,:) ! external functions complex(8), external :: zdotc call holdthd(nkpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecsv,evecsvt,zv) & !$OMP PRIVATE(ist,jst,z1,i,t1,t2) & !$OMP NUM_THREADS(nthd) allocate(evecsv(nstsv,nstsv),evecsvt(nstsv,nstsv)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkpt ! distribute among MPI processes if (mod(ik-1,np_mpi) /= lp_mpi) cycle ! read in ground-state eigenvectors call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! read in time-dependent Kohn-Sham eigenvectors (first-variational basis) call getevecsv(filext,ik,vkl(:,ik),evecsvt) ! zero the excited density and magnetisation xrk(ik)=0.d0 if (spinpol) xmk(1:ndmag,ik)=0.d0 do ist=1,nstsv if (evalsv(ist,ik) > efermi) cycle ! project time-dependent Kohn-Sham state onto ground-state conduction bands zv(1:nstsv)=0.d0 do jst=1,nstsv if (evalsv(jst,ik) < efermi) cycle z1=zdotc(nstsv,evecsv(:,jst),1,evecsvt(:,ist),1) zv(1:nstsv)=zv(1:nstsv)+z1*evecsv(1:nstsv,jst) end do ! calculate the excited density and magnetisation if (spinpol) then i=nstfv+1 t1=dble(zdotc(nstfv,zv,1,zv,1)) t2=dble(zdotc(nstfv,zv(i),1,zv(i),1)) xrk(ik)=t1+t2 xmk(ndmag,ik)=xmk(ndmag,ik)+t1-t2 if (ncmag) then z1=zdotc(nstfv,zv,1,zv(i),1) xmk(1,ik)=xmk(1,ik)+2.d0*dble(z1) xmk(2,ik)=xmk(2,ik)+2.d0*aimag(z1) end if else xrk(ik)=xrk(ik)+occmax*dble(zdotc(nstsv,zv,1,zv,1)) end if end do end do !$OMP END DO deallocate(evecsv,evecsvt) !$OMP END PARALLEL call freethd(nthd) ! broadcast arrays to every MPI process if (np_mpi > 1) then do ik=1,nkpt lp=mod(ik-1,np_mpi) call mpi_bcast(xrk(ik),1,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(xmk(:,ik),3,mpi_double_precision,lp,mpicom,ierror) end do end if ! compute the excited charge xchg=sum(wkpt(1:nkpt)*xrk(1:nkpt)) if (mp_mpi) then ! file extension write(fext,'("_TS",I8.8,".OUT")') itimes ! write k-point dependent excited density to file open(50,file='XRHOK'//trim(fext),form='FORMATTED',action='WRITE') do ik=1,nkpt write(50,'(I6,4G18.10)') ik,vkl(:,ik),xrk(ik) end do close(50) ! write k-point dependent excited magnetisation to file if (spinpol) then open(50,file='XMAGK'//trim(fext),form='FORMATTED',action='WRITE') do ik=1,nkpt write(50,'(I6,6G18.10)') ik,vkl(:,ik),xmk(:,ik) end do close(50) end if ! write the excited charge to file if (itimes <= 1) call delfile('XCHARGE_TD.OUT') open(50,file='XCHARGE_TD.OUT',form='FORMATTED',position='APPEND') write(50,'(2G18.10)') times(itimes),xchg close(50) end if ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/zftft.f900000644000000000000000000000013214760372377013716 xustar0030 mtime=1740764415.321364362 30 atime=1740764414.256358833 30 ctime=1740764415.321364362 elk-10.4.5/src/zftft.f900000644002504400250440000000165114760372377016443 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zftft(w,wt,ld,ft,fw) use modmain use modtddft use modomp implicit none ! arguments real(8), intent(in) :: w(nwplot),wt(ntimes) integer, intent(in) :: ld real(8), intent(in) :: ft(ld,ntimes) complex(8), intent(out) :: fw(nwplot) ! local variables integer iw,its,nthd real(8) t1,t2 ! automatic arrays real(8) f1(ntimes),f2(ntimes) call holdthd(nwplot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(f1,f2,its,t1,t2) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do iw=1,nwplot do its=1,ntimes t1=ft(1,its) t2=w(iw)*times(its) f1(its)=t1*cos(t2) f2(its)=t1*sin(t2) end do t1=dot_product(wt(:),f1(:)) t2=dot_product(wt(:),f2(:)) fw(iw)=cmplx(t1,t2,8) end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/writeefieldw.f900000644000000000000000000000013214760372377015253 xustar0030 mtime=1740764415.322364367 30 atime=1740764414.257358838 30 ctime=1740764415.322364367 elk-10.4.5/src/writeefieldw.f900000644002504400250440000000276714760372377020011 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeefieldw use modmain use modtddft implicit none ! local variables integer iw,i real(8) w1,w2,t0,t1 ! allocatable arrays real(8), allocatable :: w(:),wt(:) complex(8), allocatable :: ew(:,:) ! read time-dependent A-field from file call readafieldt ! generate energy grid (always non-negative) allocate(w(nwplot)) w1=max(wplot(1),0.d0) w2=max(wplot(2),w1) t1=(w2-w1)/dble(nwplot) do iw=1,nwplot w(iw)=w1+t1*dble(iw-1) end do ! determine the weights for the spline integration allocate(wt(ntimes)) call wsplint(ntimes,times,wt) ! compute the electric field from E = -1/c dA/dt and Fourier transform allocate(ew(nwplot,3)) t0=-1.d0/solsc do i=1,3 ! Fourier transform A(t) numerically to obtain A(ω) call zftft(w,wt,3,afieldt(i,1),ew(:,i)) ! take the time derivative E(t)=-1/c dA(t)/dt analytically to get E(ω) ew(:,i)=t0*zmi*w(:)*ew(:,i) ! filter the high-frequency components from E(ω) with a Lorentzian convolution call zlrzncnv(nwplot,swidth,w,ew(:,i)) end do ! write Fourier transform of electric field to file open(50,file='EFIELDW.OUT',form='FORMATTED') do i=1,3 do iw=1,nwplot write(50,'(3G18.10)') w(iw),ew(iw,i) end do write(50,*) end do close(50) write(*,*) write(*,'("Info(writeefieldw):")') write(*,'(" Fourier transform of electric field E(ω) written to EFIELDW.OUT")') deallocate(w,wt,ew) end subroutine elk-10.4.5/src/PaxHeaders/writestulr.f900000644000000000000000000000013214760372377015005 xustar0030 mtime=1740764415.323364372 30 atime=1740764414.259358848 30 ctime=1740764415.323364372 elk-10.4.5/src/writestulr.f900000644002504400250440000000311414760372377017526 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writestulr use modmain use modulr implicit none ! local variables integer ifq,idm open(100,file='STATE_ULR.OUT',form='UNFORMATTED',action='WRITE') write(100) version write(100) natmtot write(100) npcmtmax write(100) ngtc write(100) ngtot write(100) ndmag write(100) fsmtype write(100) nqpt write(100) nfqrz write(100) ivq write(100) iqrzf write(100) efermi ! write the ultra long-range density in Q-space do ifq=1,nfqrz write(100) rhoqmt(:,:,ifq) write(100) rhoqir(:,ifq) end do ! write the Kohn-Sham effective potential in Q-space do ifq=1,nfqrz write(100) vsqmt(:,:,ifq) write(100) vsqir(:,ifq) end do ! write the external Coulomb potential in Q-space do ifq=1,nfqrz write(100) vclq(ifq) end do if (spinpol) then ! write the magnetisation in Q-space do ifq=1,nfqrz do idm=1,ndmag write(100) magqmt(:,:,idm,ifq) write(100) magqir(:,idm,ifq) end do end do ! write the Kohn-Sham effective magnetic field in Q-space do ifq=1,nfqrz do idm=1,ndmag write(100) bsqmt(:,:,idm,ifq) write(100) bsqir(:,idm,ifq) end do end do ! write the external magnetic fields in Q-space do ifq=1,nfqrz do idm=1,ndmag write(100) bfcq(idm,ifq) write(100) bfcmtq(:,idm,ifq) end do end do ! write fixed spin moment magnetic fields if (fsmtype /= 0) then write(100) bfsmc write(100) bfsmcmt end if end if close(100) end subroutine elk-10.4.5/src/PaxHeaders/potcoulu.f900000644000000000000000000000013214760372377014433 xustar0030 mtime=1740764415.325364383 30 atime=1740764414.261358859 30 ctime=1740764415.325364383 elk-10.4.5/src/potcoulu.f900000644002504400250440000000505114760372377017156 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potcoulu use modmain use modulr use modmpi use modomp implicit none ! local variables integer ifq,is,ias integer nr,nri,ir integer nrc,nrci,i integer n,lp,nthd ! allocatable arrays complex(8), allocatable :: zrhomt(:,:),zrhoir(:),zvclmt(:,:) call holdthd(nfqrz/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(zrhomt,zrhoir,zvclmt) & !$OMP PRIVATE(ias,is,nr,nri) & !$OMP PRIVATE(i,ir,nrc,nrci) & !$OMP NUM_THREADS(nthd) allocate(zrhomt(npmtmax,natmtot),zrhoir(ngtot)) allocate(zvclmt(npmtmax,natmtot)) !$OMP DO SCHEDULE(DYNAMIC) do ifq=1,nfqrz ! distribute among MPI processes if (mod(ifq-1,np_mpi) /= lp_mpi) cycle ! convert the complex muffin-tin density from coarse to fine radial mesh do ias=1,natmtot is=idxis(ias) zrhomt(1:npcmt(is),ias)=rhoqmt(1:npcmt(is),ias,ifq) end do call zfmtctof(zrhomt) ! solve the complex Poisson's equation in the muffin-tins call genzvclmt(nrmt,nrmti,nrmtmax,rlmt,wprmt,npmtmax,zrhomt,zvclmt) ! add the nuclear monopole potentials for Q=0 if (ifq == 1) then do ias=1,natmtot is=idxis(ias) nr=nrmt(is) nri=nrmti(is) i=1 do ir=1,nri zvclmt(i,ias)=zvclmt(i,ias)+vcln(ir,is) i=i+lmmaxi end do do ir=nri+1,nr zvclmt(i,ias)=zvclmt(i,ias)+vcln(ir,is) i=i+lmmaxo end do end do end if ! convert the interstitial density from coarse to fine grid call zfirctof(rhoqir(:,ifq),zrhoir) ! solve Poisson's equation in the entire unit cell call zpotcoul(0,nrmt,nrmti,npmt,nrmtmax,rlmt,ngridg,igfft,ngvec,gqc(:,ifq), & gclgq(:,ifq),ngvec,jlgqrmt(:,:,:,ifq),ylmgq(:,:,ifq),sfacgq(:,:,ifq),zrhoir,& npmtmax,zvclmt,vsqir(:,ifq)) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) ! convert from fine to coarse radial mesh call zfmtftoc(nrc,nrci,zvclmt(:,ias),vsqmt(:,ias,ifq)) ! convert to spherical coordinates call zbshtip(nrc,nrci,vsqmt(:,ias,ifq)) end do end do !$OMP END DO deallocate(zrhomt,zrhoir,zvclmt) !$OMP END PARALLEL call freethd(nthd) ! broadcast potentials to every MPI process if (np_mpi > 1) then n=npcmtmax*natmtot do ifq=1,nfqrz lp=mod(ifq-1,np_mpi) call mpi_bcast(vsqmt(:,:,ifq),n,mpi_double_complex,lp,mpicom,ierror) end do do ifq=1,nfqrz lp=mod(ifq-1,np_mpi) call mpi_bcast(vsqir(:,ifq),ngtot,mpi_double_complex,lp,mpicom,ierror) end do end if end subroutine elk-10.4.5/src/PaxHeaders/initulr.f900000644000000000000000000000013214760372377014247 xustar0030 mtime=1740764415.326364388 30 atime=1740764414.263358869 30 ctime=1740764415.326364388 elk-10.4.5/src/initulr.f900000644002504400250440000001244614760372377017000 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine initulr use modmain use modulr use modomp implicit none ! local variables integer ik0,ik,ist,jst integer iq,jq,ifq,ig integer n,i,i1,i2,i3,nthd real(8) t1 ! allocatable arrays integer, allocatable :: idx(:) real(8), allocatable :: jlgqr(:,:) ! allocate long-range density and magnetisation arrays if (allocated(rhormt)) deallocate(rhormt) allocate(rhormt(npcmtmax,natmtot,nqpt)) if (allocated(rhorir)) deallocate(rhorir) allocate(rhorir(ngtc,nqpt)) if (allocated(magrmt)) deallocate(magrmt) if (allocated(magrir)) deallocate(magrir) if (spinpol) then allocate(magrmt(npcmtmax,natmtot,ndmag,nqpt)) allocate(magrir(ngtc,ndmag,nqpt)) end if if (allocated(rhoqmt)) deallocate(rhoqmt) allocate(rhoqmt(npcmtmax,natmtot,nfqrz)) if (allocated(rhoqir)) deallocate(rhoqir) allocate(rhoqir(ngtc,nfqrz)) if (allocated(chgmtru)) deallocate(chgmtru) allocate(chgmtru(natmtot,nqpt)) if (allocated(magqmt)) deallocate(magqmt) if (allocated(magqir)) deallocate(magqir) if (allocated(mommtru)) deallocate(mommtru) if (allocated(momirru)) deallocate(momirru) if (allocated(momtotru)) deallocate(momtotru) if (spinpol) then allocate(magqmt(npcmtmax,natmtot,ndmag,nfqrz)) allocate(magqir(ngtc,ndmag,nfqrz)) allocate(mommtru(ndmag,natmtot,nqpt)) allocate(momirru(ndmag,nqpt)) allocate(momtotru(ndmag,nqpt)) end if ! allocate Q-dependent potential and magnetic field arrays if (allocated(vclq)) deallocate(vclq) allocate(vclq(nfqrz)) if (allocated(bfcq)) deallocate(bfcq) if (allocated(bfcmtq)) deallocate(bfcmtq) if (allocated(bdipq)) deallocate(bdipq) if (spinpol) then allocate(bfcq(ndmag,nfqrz)) allocate(bfcmtq(natmtot,ndmag,nfqrz)) if (tbdipu) allocate(bdipq(ndmag,nfqrz)) end if ! combined target array for Kohn-Sham potential and magnetic field if (allocated(vsbsq)) deallocate(vsbsq) n=(npcmtmax*natmtot+ngtot)*nfqrz if (spinpol) n=n*(1+ndmag) allocate(vsbsq(n)) ! zero the array vsbsq(1:n)=0.d0 ! associate pointer arrays with target vsqmt(1:npcmtmax,1:natmtot,1:nfqrz) => vsbsq(1:) i=npcmtmax*natmtot*nfqrz+1 vsqir(1:ngtot,1:nfqrz) => vsbsq(i:) if (spinpol) then i=i+ngtot*nfqrz bsqmt(1:npcmtmax,1:natmtot,1:ndmag,1:nfqrz) => vsbsq(i:) i=i+npcmtmax*natmtot*ndmag*nfqrz bsqir(1:ngtot,1:ndmag,1:nfqrz) => vsbsq(i:) end if ! G+Q-vector arrays if (allocated(vgqc)) deallocate(vgqc) allocate(vgqc(3,ngvec,nfqrz)) if (allocated(gqc)) deallocate(gqc) allocate(gqc(ngvec,nfqrz)) if (allocated(ylmgq)) deallocate(ylmgq) allocate(ylmgq(lmmaxo,ngvec,nfqrz)) if (allocated(sfacgq)) deallocate(sfacgq) allocate(sfacgq(ngvec,natmtot,nfqrz)) if (allocated(gclq)) deallocate(gclq) allocate(gclq(nqpt)) if (allocated(gclgq)) deallocate(gclgq) allocate(gclgq(ngvec,nfqrz)) if (allocated(jlgqrmt)) deallocate(jlgqrmt) allocate(jlgqrmt(0:lnpsd,ngvec,nspecies,nfqrz)) if (allocated(expqmt)) deallocate(expqmt) allocate(expqmt(npcmtmax,natmtot,nqpt)) call holdthd(nfqrz,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(jlgqr,iq,ig,t1) & !$OMP PRIVATE(i1,i2,i3,jq) & !$OMP NUM_THREADS(nthd) allocate(jlgqr(njcmax,nspecies)) !$OMP DO SCHEDULE(DYNAMIC) do ifq=1,nfqrz iq=iqrzf(ifq) do ig=1,ngvec ! determine the G+Q-vectors vgqc(1:3,ig,ifq)=vgc(1:3,ig)+vqc(1:3,iq) ! G+Q-vector length gqc(ig,ifq)=sqrt(vgqc(1,ig,ifq)**2+vgqc(2,ig,ifq)**2+vgqc(3,ig,ifq)**2) ! spherical harmonics for G+Q-vectors call genylmv(.true.,lmaxo,vgqc(:,ig,ifq),ylmgq(:,ig,ifq)) end do ! generate the spherical Bessel functions j_l(|G+Q|r) call genjlgpr(1,gqc(1,ifq),jlgqr) ! structure factors for G+Q-vectors call gensfacgp(ngvec,vgqc(:,:,ifq),ngvec,sfacgq(:,:,ifq)) ! generate the Coulomb Green's function in Q-space with small Q cut-off t1=sqrt(vqc(1,iq)**2+vqc(2,iq)**2+vqc(3,iq)**2) if (t1 > q0cut+epslat) then gclq(iq)=fourpi/t1**2 else gclq(iq)=0.d0 end if ! generate the Coulomb Green's function in G+Q-space call gengclgq(.true.,iq,ngvec,gqc(:,ifq),gclgq(:,ifq)) ! compute the spherical Bessel functions j_l(|G+Q|R_mt) call genjlgprmt(lnpsd,ngvec,gqc(:,ifq),ngvec,jlgqrmt(:,:,:,ifq)) ! generate phase factor functions exp(iQ.r) in each muffin-tin call genexpmt(1,jlgqr,ylmgq(:,:,ifq),ngvec,sfacgq(:,:,ifq),expqmt(:,:,iq)) ! store the phase factor function for -Q i1=-ivq(1,iq); i2=-ivq(2,iq); i3=-ivq(3,iq) if ((i1 >= intq(1,1)).and.(i1 <= intq(2,1)).and. & (i2 >= intq(1,2)).and.(i2 <= intq(2,2)).and. & (i3 >= intq(1,3)).and.(i3 <= intq(2,3)).and.(ifq > 1)) then jq=ivqiq(i1,i2,i3) expqmt(:,:,jq)=conjg(expqmt(:,:,iq)) end if end do !$OMP END DO deallocate(jlgqr) !$OMP END PARALLEL call freethd(nthd) ! number of long-range states nstulr=nstsv*nkpa ! allocate eigenvalue array if (allocated(evalu)) deallocate(evalu) allocate(evalu(nstulr,nkpt0)) ! allocate the occupation number array if (allocated(occulr)) deallocate(occulr) allocate(occulr(nstulr,nkpt0)) ! initialise the occupation numbers allocate(idx(nstulr)) do ik0=1,nkpt0 ik=(ik0-1)*nkpa+1 call sortidx(nstulr,occsv(1,ik),idx) do ist=1,nstulr i=idx(nstulr-ist+1)-1 ik=(ik0-1)*nkpa+i/nstsv+1 jst=mod(i,nstsv)+1 occulr(ist,ik0)=occsv(jst,ik) end do end do deallocate(idx) ! zero the timing variables timemat=0.d0 timesv=0.d0 timerho=0.d0 timepot=0.d0 end subroutine elk-10.4.5/src/PaxHeaders/rfzfftq.f900000644000000000000000000000013214760372377014243 xustar0030 mtime=1740764415.327364393 30 atime=1740764414.264358874 30 ctime=1740764415.327364393 elk-10.4.5/src/rfzfftq.f900000644002504400250440000000376514760372377017000 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rfzfftq(sgn,nf,ngt,rfmt,rfir,zfmt,zfir) use modmain use modomp implicit none ! arguments integer, intent(in) :: sgn,nf,ngt real(8), intent(inout) :: rfmt(npcmtmax,natmtot,nf,nqpt) real(8), intent(inout) :: rfir(ngt,nf,nqpt) complex(8), intent(inout) :: zfmt(npcmtmax,natmtot,nf,nfqrz) complex(8), intent(inout) :: zfir(ngt,nf,nfqrz) ! local variables integer jf,is,ias,npc,i,nthd ! automatic arrays real(8) r(nqpt) complex(8) z(nfqrz) call holdthd(npcmtmax+ngt,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(r,z,jf,ias,is,npc,i) & !$OMP NUM_THREADS(nthd) if (sgn == -1) then ! loop over the number of functions do jf=1,nf ! Fourier transform the muffin-tin function do ias=1,natmtot is=idxis(ias) npc=npcmt(is) !$OMP DO SCHEDULE(DYNAMIC) do i=1,npc r(1:nqpt)=rfmt(i,ias,jf,1:nqpt) call rzfftifc(3,ngridq,-1,r,z) zfmt(i,ias,jf,1:nfqrz)=z(1:nfqrz) end do !$OMP END DO NOWAIT end do ! Fourier transform the interstitial function !$OMP DO SCHEDULE(DYNAMIC) do i=1,ngt r(1:nqpt)=rfir(i,jf,1:nqpt) call rzfftifc(3,ngridq,-1,r,z) zfir(i,jf,1:nfqrz)=z(1:nfqrz) end do !$OMP END DO NOWAIT ! end loop over number of functions end do else ! loop over the number of functions do jf=1,nf do ias=1,natmtot is=idxis(ias) npc=npcmt(is) !$OMP DO SCHEDULE(DYNAMIC) do i=1,npc z(1:nfqrz)=zfmt(i,ias,jf,1:nfqrz) call rzfftifc(3,ngridq,1,r,z) rfmt(i,ias,jf,1:nqpt)=r(1:nqpt) end do !$OMP END DO NOWAIT end do !$OMP DO SCHEDULE(DYNAMIC) do i=1,ngt z(1:nfqrz)=zfir(i,jf,1:nfqrz) call rzfftifc(3,ngridq,1,r,z) rfir(i,jf,1:nqpt)=r(1:nqpt) end do !$OMP END DO NOWAIT ! end loop over number of functions end do end if !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/gndstulr.f900000644000000000000000000000013214760372377014423 xustar0030 mtime=1740764415.329364403 30 atime=1740764414.266358885 30 ctime=1740764415.329364403 elk-10.4.5/src/gndstulr.f900000644002504400250440000001655514760372377017161 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine gndstulr use modmain use modulr use modmpi use modomp implicit none ! local variables logical twrite integer ik0,ir,lp,nthd integer nmix,nwork,n real(8) dv character(64) str ! allocatable arrays integer(omp_lock_kind), allocatable :: lock(:) real(8), allocatable :: work(:) complex(8), allocatable :: evecu(:,:) if (xctype(1) < 0) then write(*,*) write(*,'("Error(gndstulr): ultra long-range does not work with OEP")') write(*,*) stop end if if (spincore) then write(*,*) write(*,'("Error(gndstulr): ultra long-range does not work with & &spin-polarised cores")') write(*,*) stop end if ! no k-point reduction reducek0=reducek reducek=0 ! initialise global variables call init0 call init1 ! write the kappa-points to file call writekpa ! write the k+kappa-points to file call writekpts ! read the regular Kohn-Sham potential from file call readstate ! generate the first- and second-variational eigenvectors and eigenvalues for ! the k+kappa-point set call genvsig call gencore call linengy call genapwlofr call gensocfr call genevfsv call occupy ! initialise the ultra long-range variables call initulr if (task == 700) then ! initialise the long-range Kohn-Sham potential and magnetic field call potuinit else ! read in the potential and density from STATE_ULR.OUT call readstulr end if ! initialise the external Coulomb potential call vclqinit ! size of mixing vector (complex array) nmix=2*size(vsbsq) ! determine the size of the mixer work array nwork=-1 call mixerifc(mixtype,nmix,vsbsq,dv,nwork,work) allocate(work(nwork)) ! initialise the mixer iscl=0 call mixerifc(mixtype,nmix,vsbsq,dv,nwork,work) ! initialise the OpenMP locks allocate(lock(nqpt)) do ir=1,nqpt call omp_init_lock(lock(ir)) end do ! set last self-consistent loop flag tlast=.false. ! begin the self-consistent loop if (mp_mpi) then ! open ULR_INFO.OUT file open(60,file='ULR_INFO.OUT',form='FORMATTED') ! open RMSDVS.OUT open(65,file='RMSDVS.OUT',form='FORMATTED') call writeinfou(60) call writebox(60,"Self-consistent loop started") end if do iscl=1,maxscl if (mp_mpi) then write(str,'("Loop number : ",I0)') iscl call writebox(60,trim(str)) end if if (iscl >= maxscl) then if (mp_mpi) then write(60,*) write(60,'("Reached self-consistent loops maximum")') end if write(*,*) write(*,'("Warning(gndstulr): failed to reach self-consistency after ",I4,& &" loops")') iscl tlast=.true. end if ! reset the OpenMP thread variables call omp_reset ! apply required local operations to the potential and magnetic field call vblocalu ! zero the density and magnetisation rhormt(:,:,:)=0.d0 rhorir(:,:)=0.d0 if (spinpol) then magrmt(:,:,:,:)=0.d0 magrir(:,:,:)=0.d0 end if ! loop over original k-points call holdthd(nkpt0/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecu) & !$OMP NUM_THREADS(nthd) allocate(evecu(nstulr,nstulr)) !$OMP DO SCHEDULE(DYNAMIC) do ik0=1,nkpt0 ! distribute among MPI processes if (mod(ik0-1,np_mpi) /= lp_mpi) cycle ! solve the ultra long-range eigenvalue equation call eveqnulr(ik0,evecu) ! write the eigenvalues to file call putevalu(ik0) ! add to the density, magnetisation and current call rhomaguk(ik0,lock,evecu) end do !$OMP END DO deallocate(evecu) !$OMP END PARALLEL call freethd(nthd) if (np_mpi > 1) then ! broadcast eigenvalue array to every process do ik0=1,nkpt0 lp=mod(ik0-1,np_mpi) call mpi_bcast(evalu(:,ik0),nstulr,mpi_double_precision,lp,mpicom,ierror) end do ! add densities from each process and redistribute n=npcmtmax*natmtot*nqpt call mpi_allreduce(mpi_in_place,rhormt,n,mpi_double_precision,mpi_sum, & mpicom,ierror) n=ngtc*nqpt call mpi_allreduce(mpi_in_place,rhorir,n,mpi_double_precision,mpi_sum, & mpicom,ierror) if (spinpol) then n=npcmtmax*natmtot*ndmag*nqpt call mpi_allreduce(mpi_in_place,magrmt,n,mpi_double_precision,mpi_sum, & mpicom,ierror) n=ngtc*ndmag*nqpt call mpi_allreduce(mpi_in_place,magrir,n,mpi_double_precision,mpi_sum, & mpicom,ierror) end if end if ! find the occupation numbers and Fermi energy call occupyulr ! synchronise MPI processes call mpi_barrier(mpicom,ierror) ! add the core density call rhocoreu ! perform partial Fourier transform to Q-space call rhomagq ! determine the muffin-tin and interstitial charges and moments call chargeu call momentu ! compute the ultra long-range Kohn-Sham potential call potksu ! mix the old potential and field with the new call mixerifc(mixtype,nmix,vsbsq,dv,nwork,work) ! multiply the RMS change in potential by the number of Q-points dv=dv*dble(nfqrz) ! calculate and add the fixed spin moment effective field (after mixing) call bfieldfsm call addbfsmu if (mp_mpi) then ! write eigenvalues to file call writeevalu ! output energy components call writeengyu(60) ! output charges call writechg(60) ! write muffin-tin charges for each R-vector call writechgrmt if (spinpol) then ! output moments call writemom(60) ! write muffin-tin, interstitial and total moments for each R-vector call writemomru ! write the moments for each Q-vector call writemomqu end if ! output effective fields for fixed spin moment calculations if (fsmtype /= 0) call writefsm(60) ! check for existence of the WRITE file call checkwrite(twrite) ! check self-consistent loop number modulo nwrite if (nwrite >= 1) then if (mod(iscl,nwrite) == 0) twrite=.true. end if ! write STATE_ULR.OUT file if required if (twrite) then call writestulr write(60,*) write(60,'("Wrote STATE_ULR.OUT")') end if end if ! exit self-consistent loop if required if (tlast) goto 10 ! check for convergence if (iscl >= 2) then if (mp_mpi) then write(60,*) write(60,'("RMS change in Kohn-Sham potential (target) : ",G18.10," (",& &G18.10,")")') dv,epspot flush(60) write(65,'(G18.10)') dv flush(65) end if if (dv < epspot) then if (mp_mpi) then write(60,*) write(60,'("Convergence targets achieved")') end if tlast=.true. end if end if ! check for STOP file call checkstop if (tstop) tlast=.true. ! broadcast tlast from master process to all other processes call mpi_bcast(tlast,1,mpi_logical,0,mpicom,ierror) ! reset the OpenMP thread variables call omp_reset end do 10 continue if (mp_mpi) then ! output timing information write(60,*) write(60,'("Timings (CPU seconds) :")') write(60,'(" Hamiltonian matrix set up",T40,": ",F12.2)') timemat write(60,'(" eigenvalue equation",T40,": ",F12.2)') timesv write(60,'(" charge density calculation",T40,": ",F12.2)') timerho write(60,'(" potential calculation",T40,": ",F12.2)') timepot call writebox(60,"Self-consistent loop stopped") if (maxscl > 1) then call writestulr write(60,*) write(60,'("Wrote STATE_ULR.OUT")') end if ! close the ULR_INFO.OUT file close(60) ! close the RMSDVS.OUT file close(65) end if ! destroy the OpenMP locks do ir=1,nqpt call omp_destroy_lock(lock(ir)) end do deallocate(lock,work) ! restore original parameters reducek=reducek0 ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/rhomagq.f900000644000000000000000000000013214760372377014217 xustar0030 mtime=1740764415.330364408 30 atime=1740764414.268358895 30 ctime=1740764415.330364408 elk-10.4.5/src/rhomagq.f900000644002504400250440000000242714760372377016746 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhomagq use modmain use modulr use modomp implicit none ! local variables integer ifq,idm,is,ias,nthd ! partial Fourier transform of density to Q-space call rfzfftq(-1,1,ngtc,rhormt,rhorir,rhoqmt,rhoqir) ! convert density to spherical harmonics call holdthd(nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ias,is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz do ias=1,natmtot is=idxis(ias) call zfshtip(nrcmt(is),nrcmti(is),rhoqmt(:,ias,ifq)) end do end do !$OMP END PARALLEL DO call freethd(nthd) if (.not.spinpol) return ! partial Fourier transform of magnetisation to Q-space call rfzfftq(-1,ndmag,ngtc,magrmt,magrir,magqmt,magqir) ! convert magnetisation to spherical harmonics call holdthd(nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(idm,ias,is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call zfshtip(nrcmt(is),nrcmti(is),magqmt(:,ias,idm,ifq)) end do end do end do !$OMP END PARALLEL DO call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/potksu.f900000644000000000000000000000013214760372377014106 xustar0030 mtime=1740764415.331364414 30 atime=1740764414.270358905 30 ctime=1740764415.331364414 elk-10.4.5/src/potksu.f900000644002504400250440000000137614760372377016637 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potksu use modmain use modulr implicit none ! local variables real(8) ts0,ts1 call timesec(ts0) ! compute the ultra long-range Coulomb potential call potcoulu ! compute the ultra long-range dipole-dipole magnetic field if required if (tbdipu) call bdipoleu ! compute the ultra long-range exchange-correlation potential and fields call potxcu ! reduce the external magnetic field if required if (reducebf < 1.d0) then bfcq(:,:)=bfcq(:,:)*reducebf bfcmtq(:,:,:)=bfcmtq(:,:,:)*reducebf end if call timesec(ts1) timepot=timepot+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/writeevalu.f900000644000000000000000000000013214760372377014750 xustar0030 mtime=1740764415.333364424 30 atime=1740764414.271358911 30 ctime=1740764415.333364424 elk-10.4.5/src/writeevalu.f900000644002504400250440000000136714760372377017501 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeevalu use modmain use modulr implicit none ! local variables integer ik0,ik,ist ! write out the valence eigenvalues open(50,file='EIGVALU.OUT',form='FORMATTED') write(50,'(I6," : nkpt0")') nkpt0 write(50,'(I6," : nstulr")') nstulr do ik0=1,nkpt0 ! central k-point ik=(ik0-1)*nkpa+1 write(50,*) write(50,'(I6,3G18.10," : k-point, vkl")') ik0,vkl(:,ik) write(50,'(" (state, eigenvalue and occupancy below)")') do ist=1,nstulr write(50,'(I6,2G18.10)') ist,evalu(ist,ik0),occulr(ist,ik0) end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/genhmlu.f900000644000000000000000000000013214760372377014220 xustar0030 mtime=1740764415.334364429 30 atime=1740764414.273358921 30 ctime=1740764415.334364429 elk-10.4.5/src/genhmlu.f900000644002504400250440000000766614760372377016761 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genhmlu(ik0,h) use modmain use modulr use modomp implicit none ! arguments integer, intent(in) :: ik0 complex(8), intent(out) :: h(nstulr,nstulr) ! local variables integer ik,ist,jst,ispn,idm,nthd integer ikpa,jkpa,iq,ifq,ngk0,igk integer i1,i2,i3,j1,j2,j3,i,j ! automatic arrays complex(8) zvir(ngtc),zbir(ngtc,ndmag),vmat(nstsv,nstsv) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfir(:,:,:),wfgk(:,:,:) complex(8), allocatable :: hdb(:,:,:) ! central k-point ik=(ik0-1)*nkpa+1 ! number of G+k-vectors for central k-point ngk0=ngk(1,ik) ! get the ground-state eigenvectors from file for central k-point allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) call getevecfv('.OUT',ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) call match(ngk0,vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! calculate the wavefunctions for all states of the central k-point allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfgk(ngk0,nspinor,nstsv)) call genwfsv_sp(.false.,.true.,nstsv,[0],ngridg,igfft,ngk0,igkig(:,1,ik), & apwalm,evecfv,evecsv,wfmt,ngk0,wfgk) deallocate(apwalm,evecfv,evecsv) ! determine the interstitial wavefunctions in real-space (without 1/sqrt(omega)) allocate(wfir(ngtc,nspinor,nstsv)) call holdthd(nstsv,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ispn,igk) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ist=1,nstsv do ispn=1,nspinor wfir(1:ngtc,ispn,ist)=0.e0 do igk=1,ngk0 wfir(igfc(igkig(igk,1,ik)),ispn,ist)=wfgk(igk,ispn,ist) end do call cfftifc(3,ngdgc,1,wfir(:,ispn,ist)) end do end do !$OMP END PARALLEL DO call freethd(nthd) ! generate the matrix elements for all Q-vectors call holdthd(nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(zvir,zbir,vmat) & !$OMP PRIVATE(iq,idm,ikpa,jkpa,j1,j2,j3) & !$OMP PRIVATE(jst,i,j,i1,i2,i3) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz iq=iqrzf(ifq) ! multiply long-range interstitial potential by characteristic function and ! convert to coarse grid call zfirftoc(vsqir(:,ifq),zvir) if (spinpol) then ! convert interstitial magnetic field to coarse grid do idm=1,ndmag call zfirftoc(bsqir(:,idm,ifq),zbir(:,idm)) end do ! calculate matrix elements for this Q-vector call genzvbmatk(vsqmt(:,:,ifq),zvir,bsqmt(:,:,:,ifq),zbir,ngk0, & igkig(:,1,ik),wfmt,wfir,wfgk,vmat) else call genzvmatk(vsqmt(:,:,ifq),zvir,ngk0,igkig(:,1,ik),wfmt,wfir,wfgk,vmat) end if do jkpa=1,nkpa j1=ivq(1,jkpa); j2=ivq(2,jkpa); j3=ivq(3,jkpa) do jst=1,nstsv j=(jkpa-1)*nstsv+jst do ikpa=1,jkpa-1 i=(ikpa-1)*nstsv+1 i1=ivq(1,ikpa)-j1; i2=ivq(2,ikpa)-j2; i3=ivq(3,ikpa)-j3 if (ivqiq(i1,i2,i3) == iq) then ! copy matrix elements for kappa_i - kappa_j in Q-point set h(i:i+nstsv-1,j)=vmat(1:nstsv,jst) else if (ivqiq(-i1,-i2,-i3) == iq) then ! otherwise use conjugate transpose h(i:i+nstsv-1,j)=conjg(vmat(jst,1:nstsv)) end if end do ! copy only the upper triangular part for Q=0 if (ifq == 1) then i=(jkpa-1)*nstsv+1 h(i:i+jst-1,j)=vmat(1:jst,jst) end if end do end do end do !$OMP END PARALLEL DO call freethd(nthd) deallocate(wfmt,wfir,wfgk) ! add the second-variational eigenvalues of k+kappa to the diagonal but in the ! basis of the states at k do ist=1,nstsv h(ist,ist)=h(ist,ist)+evalsv(ist,ik) end do allocate(hdb(nstsv,nstsv,2:nkpa)) call hdbulrk(ik0,hdb) do ikpa=2,nkpa i=(ikpa-1)*nstsv+1 do jst=1,nstsv j=i+jst-1 h(i:i+jst-1,j)=h(i:i+jst-1,j)+hdb(1:jst,jst,ikpa) end do end do deallocate(hdb) end subroutine elk-10.4.5/src/PaxHeaders/hdbulrk.f900000644000000000000000000000013214760372377014214 xustar0030 mtime=1740764415.335364435 30 atime=1740764414.274358926 30 ctime=1740764415.335364435 elk-10.4.5/src/hdbulrk.f900000644002504400250440000000513114760372377016736 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine hdbulrk(ik0,hdb) use modmain use modulr implicit none ! arguments integer, intent(in) :: ik0 complex(8), intent(out) :: hdb(nstsv,nstsv,2:nkpa) ! local variables integer ik,ikk,ikpa,ist real(8) t1 ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(8), allocatable :: wfmtk(:,:,:,:),wfgkk(:,:,:) complex(8), allocatable :: ok(:,:),b(:,:) ! central k-point ik=(ik0-1)*nkpa+1 ! get the ground-state eigenvectors from file for central k-point allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) call getevecfv('.OUT',ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv('.OUT',ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) ! calculate the wavefunctions for all states of the central k-point allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfir(ngtc,nspinor,nstsv)) call genwfsv(.false.,.false.,nstsv,[0],ngdgc,igfc,ngk(1,ik),igkig(:,1,ik), & apwalm,evecfv,evecsv,wfmt,ngtc,wfir) ! compute the diagonal blocks of the ultra long-range Hamiltonian in the basis ! of the states at the central k-point allocate(wfmtk(npcmtmax,natmtot,nspinor,nstsv),wfgkk(ngkmax,nspinor,nstsv)) allocate(ok(nstsv,nstsv),b(nstsv,nstsv)) do ikpa=2,nkpa ikk=(ik0-1)*nkpa+ikpa call getevecfv('.OUT',ikk,vkl(:,ikk),vgkl(:,:,:,ikk),evecfv) call getevecsv('.OUT',ikk,vkl(:,ikk),evecsv) call match(ngk(1,ikk),vgkc(:,:,1,ikk),gkc(:,1,ikk),sfacgk(:,:,1,ikk),apwalm) call genwfsv(.false.,.true.,nstsv,[0],ngdgc,igfc,ngk(:,ikk),igkig(:,:,ikk), & apwalm,evecfv,evecsv,wfmtk,ngkmax,wfgkk) ! compute the overlap matrix between the states at k and k+kappa call genolpq(nstsv,expqmt(:,:,ikpa),ngk(:,ikk),igkig(:,:,ikk),wfmt,wfir, & wfmtk,wfgkk,ok) ! use singular value decompostion to make the matrix strictly unitary call unitary(nstsv,ok) ! apply the overlap matrix from the right to the eigenvalues at k+kappa do ist=1,nstsv t1=evalsv(ist,ikk) b(ist,1:nstsv)=t1*ok(ist,1:nstsv) end do ! apply the conjugate transpose of the overlap matrix from the left to form the ! Hamiltonian matrix in the basis of states at k call zgemm('C','N',nstsv,nstsv,nstsv,zone,ok,nstsv,b,nstsv,zzero, & hdb(:,:,ikpa),nstsv) end do deallocate(apwalm,evecfv,evecsv) deallocate(wfmt,wfir,wfmtk,wfgkk) deallocate(ok,b) end subroutine elk-10.4.5/src/PaxHeaders/writekpa.f900000644000000000000000000000013214760372377014407 xustar0030 mtime=1740764415.337364445 30 atime=1740764414.276358936 30 ctime=1740764415.337364445 elk-10.4.5/src/writekpa.f900000644002504400250440000000077114760372377017136 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writekpa use modmain use modulr implicit none ! local variables integer ikpa open(50,file='KAPPA.OUT',form='FORMATTED') write(50,'(I6," : nkpa; kappa-point, vector in unit cell reciprocal lattice & &coordinates below")') nkpa do ikpa=1,nkpa write(50,'(I6,3G18.10)') ikpa,vql(:,ikpa) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/genzvmatk.f900000644000000000000000000000013014760372377014565 xustar0029 mtime=1740764415.33836445 30 atime=1740764414.277358942 29 ctime=1740764415.33836445 elk-10.4.5/src/genzvmatk.f900000644002504400250440000000434514760372377017317 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genzvmatk(zvmt,zvir,ngp,igpig,wfmt,wfir,wfgp,vmat) use modmain use modomp implicit none ! arguments ! the potential is multiplied by the radial integration weights in the ! muffin-tin and by the characteristic function in the interstitial region complex(8), intent(in) :: zvmt(npcmtmax,natmtot),zvir(ngtc) integer, intent(in) :: ngp,igpig(ngp) complex(4), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nstsv) ! note that wfir does not have a 1/sqrt(omega) prefactor complex(4), intent(in) :: wfir(ngtc,nspinor,nstsv),wfgp(ngp,nspinor,nstsv) complex(8), intent(out) :: vmat(nstsv,nstsv) ! local variables integer ist,jst,ispn,nthd integer is,ias,npc,igp ! automatic arrays complex(4) wfmt1(npcmtmax),wfir1(ngtc),c(ngp) ! external functions complex(4), external :: cdotc ! zero the matrix elements vmat(1:nstsv,1:nstsv)=0.d0 call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfmt1,wfir1,c) & !$OMP PRIVATE(ist,jst,ispn) & !$OMP PRIVATE(ias,is,npc,igp) & !$OMP NUM_THREADS(nthd) !-------------------------! ! muffin-tin part ! !-------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) npc=npcmt(is) ! apply complex potential to wavefunction wfmt1(1:npc)=zvmt(1:npc,ias)*wfmt(1:npc,ias,ispn,jst) ! compute the inner products do ist=1,nstsv vmat(ist,jst)=vmat(ist,jst)+cdotc(npc,wfmt(:,ias,ispn,ist),1,wfmt1,1) end do end do end do end do !$OMP END DO !---------------------------! ! interstitial part ! !---------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv do ispn=1,nspinor ! apply potential to wavefunction wfir1(1:ngtc)=zvir(1:ngtc)*wfir(1:ngtc,ispn,jst) ! Fourier transform to G+p-space call cfftifc(3,ngdgc,-1,wfir1) do igp=1,ngp c(igp)=wfir1(igfc(igpig(igp))) end do do ist=1,nstsv ! compute inner product vmat(ist,jst)=vmat(ist,jst)+cdotc(ngp,wfgp(:,ispn,ist),1,c,1) end do end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) end subroutine elk-10.4.5/src/PaxHeaders/genzvbmatk.f900000644000000000000000000000013214760372377014731 xustar0030 mtime=1740764415.339364455 30 atime=1740764414.279358952 30 ctime=1740764415.339364455 elk-10.4.5/src/genzvbmatk.f900000644002504400250440000000726714760372377017467 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genzvbmatk(zvmt,zvir,zbmt,zbir,ngp,igpig,wfmt,wfir,wfgp,vbmat) use modmain use modomp implicit none ! arguments ! the potential and field are multiplied by the radial integration weights in ! the muffin-tin and by the characteristic function in the interstitial region complex(8), intent(in) :: zvmt(npcmtmax,natmtot),zvir(ngtc) complex(8), intent(in) :: zbmt(npcmtmax,natmtot,ndmag),zbir(ngtc,ndmag) integer, intent(in) :: ngp,igpig(ngp) complex(4), intent(in) :: wfmt(npcmtmax,natmtot,nspinor,nstsv) ! note that wfir does not have a 1/sqrt(omega) prefactor complex(4), intent(in) :: wfir(ngtc,nspinor,nstsv) complex(4), intent(in) :: wfgp(ngp,nspinor,nstsv) complex(8), intent(out) :: vbmat(nstsv,nstsv) ! local variables integer ist,jst,ispn,nthd integer is,ias,npc,igp ! automatic arrays complex(4) wfmt1(npcmtmax,nspinor),wfir1(ngtc,nspinor),c(ngp) ! external functions complex(4), external :: cdotc ! zero the matrix elements vbmat(1:nstsv,1:nstsv)=0.d0 call holdthd(nstsv,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(wfmt1,wfir1,c) & !$OMP PRIVATE(ist,jst,ias,is) & !$OMP PRIVATE(npc,ispn,igp) & !$OMP NUM_THREADS(nthd) !-------------------------! ! muffin-tin part ! !-------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv do ias=1,natmtot is=idxis(ias) npc=npcmt(is) ! apply local potential and magnetic field to spinor wavefunction if (ncmag) then ! non-collinear case call zvbmk1(npc,zvmt(:,ias),zbmt(:,ias,1),zbmt(:,ias,2),zbmt(:,ias,3), & wfmt(:,ias,1,jst),wfmt(:,ias,2,jst),wfmt1,wfmt1(:,2)) else ! collinear case call zvbmk2(npc,zvmt(:,ias),zbmt(:,ias,1),wfmt(:,ias,1,jst), & wfmt(:,ias,2,jst),wfmt1,wfmt1(:,2)) end if ! compute the inner products do ist=1,nstsv vbmat(ist,jst)=vbmat(ist,jst) & +cdotc(npc,wfmt(:,ias,1,ist),1,wfmt1,1) & +cdotc(npc,wfmt(:,ias,2,ist),1,wfmt1(:,2),1) end do end do end do !$OMP END DO !---------------------------! ! interstitial part ! !---------------------------! !$OMP DO SCHEDULE(DYNAMIC) do jst=1,nstsv ! apply local potential and magnetic field to spinor wavefunction if (ncmag) then ! non-collinear case call zvbmk1(ngtc,zvir,zbir,zbir(:,2),zbir(:,3),wfir(:,1,jst), & wfir(:,2,jst),wfir1,wfir1(:,2)) else ! collinear case call zvbmk2(ngtc,zvir,zbir,wfir(:,1,jst),wfir(:,2,jst),wfir1,wfir1(:,2)) end if do ispn=1,nspinor ! Fourier transform to G+p-space call cfftifc(3,ngdgc,-1,wfir1(:,ispn)) do igp=1,ngp c(igp)=wfir1(igfc(igpig(igp)),ispn) end do do ist=1,nstsv vbmat(ist,jst)=vbmat(ist,jst)+cdotc(ngp,wfgp(:,ispn,ist),1,c,1) end do end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) return contains pure subroutine zvbmk1(n,zv,zb1,zb2,zb3,wf11,wf12,wf21,wf22) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: zv(n),zb1(n),zb2(n),zb3(n) complex(4), intent(in) :: wf11(n),wf12(n) complex(4), intent(out) :: wf21(n),wf22(n) ! local variables integer i complex(8) z1 do i=1,n z1=zi*zb2(i) wf21(i)=(zv(i)+zb3(i))*wf11(i)+(zb1(i)-z1)*wf12(i) wf22(i)=(zv(i)-zb3(i))*wf12(i)+(zb1(i)+z1)*wf11(i) end do end subroutine pure subroutine zvbmk2(n,zv,zb,wf11,wf12,wf21,wf22) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: zv(n),zb(n) complex(4), intent(in) :: wf11(n),wf12(n) complex(4), intent(out) :: wf21(n),wf22(n) ! local variables integer i do i=1,n wf21(i)=(zv(i)+zb(i))*wf11(i) wf22(i)=(zv(i)-zb(i))*wf12(i) end do end subroutine end subroutine elk-10.4.5/src/PaxHeaders/chargeu.f900000644000000000000000000000013014760372377014175 xustar0029 mtime=1740764415.34036446 30 atime=1740764414.281358962 29 ctime=1740764415.34036446 elk-10.4.5/src/chargeu.f900000644002504400250440000000207514760372377016725 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine chargeu use modmain use modulr use modtest implicit none ! local variables integer ifq,is,ias integer nrc,nrci real(8) t1 ! automatic arrays real(8) rfft(nqpt) complex(8) zfft(nfqrz) ! external functions real(8), external :: ddot complex(8), external :: zfmtint ! calculate muffin-tin charges chgmttot=0.d0 do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) do ifq=1,nfqrz zfft(ifq)=zfmtint(nrc,nrci,wr2cmt(:,is),rhoqmt(:,ias,ifq)) end do chgmt(ias)=dble(zfft(1)) chgmttot=chgmttot+chgmt(ias) call rzfftifc(3,ngridq,1,rfft,zfft) chgmtru(ias,:)=rfft(:) end do ! calculate interstitial charge t1=ddot(ngtc,rhoqir(:,1),2,cfrc,1) chgir=t1*omega/dble(ngtc) ! total calculated charge chgcalc=chgmttot+chgir ! write muffin-tin charges to file call writetest(730,'ULR muffin-tin charges',nv=natmtot*nqpt,tol=5.d-5, & rva=chgmtru) end subroutine elk-10.4.5/src/PaxHeaders/momentu.f900000644000000000000000000000013214760372377014245 xustar0030 mtime=1740764415.342364471 30 atime=1740764414.283358973 30 ctime=1740764415.342364471 elk-10.4.5/src/momentu.f900000644002504400250440000000305214760372377016767 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine momentu use modmain use modulr use modtest implicit none ! local variables integer idm,is,ias integer nrc,nrci,ifq,ir real(8) t1 ! automatic arrays real(8) rfft(nqpt) complex(8) zfft(nfqrz) ! external functions complex(8), external :: zfmtint if (.not.spinpol) return ! calculate muffin-tin moments mommttot(:)=0.d0 do idm=1,ndmag do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) do ifq=1,nfqrz zfft(ifq)=zfmtint(nrc,nrci,wr2cmt(:,is),magqmt(:,ias,idm,ifq)) end do mommt(idm,ias)=dble(zfft(1)) mommttot(idm)=mommttot(idm)+mommt(idm,ias) call rzfftifc(3,ngridq,1,rfft,zfft) mommtru(idm,ias,1:nqpt)=rfft(1:nqpt) end do end do ! find the interstitial and total moments t1=omega/dble(ngtc) do idm=1,ndmag do ifq=1,nfqrz zfft(ifq)=sum(magqir(1:ngtc,idm,ifq)*cfrc(1:ngtc)) end do momir(idm)=t1*dble(zfft(1)) momtot(idm)=mommttot(idm)+momir(idm) call rzfftifc(3,ngridq,1,rfft,zfft) do ir=1,nqpt momirru(idm,ir)=t1*rfft(ir) momtotru(idm,ir)=sum(mommtru(idm,1:natmtot,ir))+momirru(idm,ir) end do end do ! total moment magnitude if (ncmag) then momtotm=sqrt(momtot(1)**2+momtot(2)**2+momtot(3)**2) else momtotm=abs(momtot(1)) end if ! write the muffin-tin moments to test file call writetest(770,'ULR muffin-tin moments',nv=ndmag*natmtot*nqpt,tol=2.d-2, & rva=mommtru) end subroutine elk-10.4.5/src/PaxHeaders/rhomaguk.f900000644000000000000000000000013214760372377014376 xustar0030 mtime=1740764415.344364481 30 atime=1740764414.284358978 30 ctime=1740764415.344364481 elk-10.4.5/src/rhomaguk.f900000644002504400250440000001226714760372377017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhomaguk(ik0,lock,evecu) use modmain use modulr use modomp implicit none ! arguments integer, intent(in) :: ik0 integer(omp_lock_kind), intent(inout) :: lock(nqpt) complex(8), intent(in) :: evecu(nstulr,nstulr) ! local variables integer ik,ikpa,jkpa integer nst,ist,jst,i,j integer ngk0,is,ias integer npc,ir,nthd real(8) ts0,ts1 real(4) wo ! automatic arrays integer idx(nstsv) complex(8) zfft(nqpt) ! allocatable arrays complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:) complex(8), allocatable :: evectv(:,:,:),evecsvt(:,:) complex(4), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) call timesec(ts0) ! central k-point ik=(ik0-1)*nkpa+1 ! number of G+k-vectors for central k-point ngk0=ngk(1,ik) ! get the eigenvectors from file allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv)) call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv) call getevecsv(filext,ik,vkl(:,ik),evecsv) ! find the matching coefficients allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)) call match(ngk0,vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm) allocate(evectv(nstsv,nstsv,nqpt),evecsvt(nstsv,nstsv)) allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfir(ngtc,nspinor,nstsv)) ! loop over long-range states in subsets of size nstsv do jkpa=1,nkpa ! number of and index to occupied states in subset nst=0 do jst=1,nstsv j=(jkpa-1)*nstsv+jst if (abs(occulr(j,ik0)) < epsocc) cycle nst=nst+1 idx(nst)=jst end do if (nst == 0) cycle do jst=1,nst j=(jkpa-1)*nstsv+idx(jst) do ist=1,nstsv zfft(1:nqpt)=0.d0 do ikpa=1,nkpa i=(ikpa-1)*nstsv+ist ! store the long-range state in FFT Q-space zfft(iqfft(ikpa))=evecu(i,j) end do ! Fourier transform to R-space call zfftifc(3,ngridq,1,zfft) evectv(ist,jst,1:nqpt)=zfft(1:nqpt) end do end do ! loop over R-points do ir=1,nqpt ! convert third-variational states to second-variational states call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,evectv(:,:,ir), & nstsv,zzero,evecsvt,nstsv) ! generate the wavefunctions in single-precision call genwfsv_sp(.false.,.false.,nst,idx,ngdgc,igfc,ngk0,igkig(:,1,ik), & apwalm,evecfv,evecsvt,wfmt,ngtc,wfir) ! parallel loop over states call holdthd(nstsv,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(j,wo,ias,is,npc) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do jst=1,nst j=(jkpa-1)*nstsv+idx(jst) wo=occulr(j,ik0)*wkpt(ik) ! add to the density and magnetisation call omp_set_lock(lock(ir)) ! muffin-tin part do ias=1,natmtot is=idxis(ias) npc=npcmt(is) if (spinpol) then if (ncmag) then call rmk1(npc,wo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & rhormt(:,ias,ir),magrmt(:,ias,1,ir),magrmt(:,ias,2,ir), & magrmt(:,ias,3,ir)) else call rmk2(npc,wo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & rhormt(:,ias,ir),magrmt(:,ias,1,ir)) end if else call rmk3(npc,wo,wfmt(:,ias,1,jst),rhormt(:,ias,ir)) end if end do ! interstitial part if (spinpol) then if (ncmag) then call rmk1(ngtc,wo,wfir(:,1,jst),wfir(:,2,jst),rhorir(:,ir), & magrir(:,1,ir),magrir(:,2,ir),magrir(:,3,ir)) else call rmk2(ngtc,wo,wfir(:,1,jst),wfir(:,2,jst),rhorir(:,ir), & magrir(:,1,ir)) end if else call rmk3(ngtc,wo,wfir(:,1,jst),rhorir(:,ir)) end if call omp_unset_lock(lock(ir)) end do !$OMP END PARALLEL DO call freethd(nthd) ! end loop over R-points end do end do deallocate(apwalm,evecfv,evecsv) deallocate(evectv,evecsvt,wfmt,wfir) call timesec(ts1) !$OMP ATOMIC timerho=timerho+ts1-ts0 return contains pure subroutine rmk1(n,wo,wf1,wf2,rho,mag1,mag2,mag3) implicit none ! arguments integer, intent(in) :: n real(4), intent(in) :: wo complex(4), intent(in) :: wf1(n),wf2(n) real(8), intent(inout) :: rho(n),mag1(n),mag2(n),mag3(n) ! local variables integer i real(4) wo2,t1,t2 real(4) a1,b1,a2,b2 wo2=2.e0*wo !$OMP SIMD PRIVATE(a1,b1,a2,b2,t1,t2) SIMDLEN(8) do i=1,n a1=real(wf1(i)); b1=aimag(wf1(i)) a2=real(wf2(i)); b2=aimag(wf2(i)) t1=a1**2+b1**2; t2=a2**2+b2**2 mag1(i)=mag1(i)+wo2*(a1*a2+b1*b2) mag2(i)=mag2(i)+wo2*(a1*b2-b1*a2) mag3(i)=mag3(i)+wo*(t1-t2) rho(i)=rho(i)+wo*(t1+t2) end do end subroutine pure subroutine rmk2(n,wo,wf1,wf2,rho,mag) implicit none ! arguments integer, intent(in) :: n real(4), intent(in) :: wo complex(4), intent(in) :: wf1(n),wf2(n) real(8), intent(inout) :: rho(n),mag(n) ! local variables integer i real(4) t1,t2 !$OMP SIMD PRIVATE(t1,t2) SIMDLEN(8) do i=1,n t1=real(wf1(i))**2+aimag(wf1(i))**2 t2=real(wf2(i))**2+aimag(wf2(i))**2 mag(i)=mag(i)+wo*(t1-t2) rho(i)=rho(i)+wo*(t1+t2) end do end subroutine pure subroutine rmk3(n,wo,wf,rho) implicit none ! arguments integer, intent(in) :: n real(4), intent(in) :: wo complex(4), intent(in) :: wf(n) real(8), intent(inout) :: rho(n) rho(1:n)=rho(1:n)+wo*(real(wf(1:n))**2+aimag(wf(1:n))**2) end subroutine end subroutine elk-10.4.5/src/PaxHeaders/writeengyu.f900000644000000000000000000000013214760372377014763 xustar0030 mtime=1740764415.345364486 30 atime=1740764414.286358988 30 ctime=1740764415.345364486 elk-10.4.5/src/writeengyu.f900000644002504400250440000000063714760372377017513 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeengyu(fnum) use modmain use modulr implicit none ! arguments integer, intent(in) :: fnum write(fnum,*) write(fnum,'("Energies :")') write(fnum,'(" Fermi",T30,": ",G22.12)') efermi end subroutine elk-10.4.5/src/PaxHeaders/rhocoreu.f900000644000000000000000000000013214760372377014407 xustar0030 mtime=1740764415.346364492 30 atime=1740764414.287358994 30 ctime=1740764415.346364492 elk-10.4.5/src/rhocoreu.f900000644002504400250440000000230214760372377017126 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhocoreu use modmain use modulr use modomp implicit none ! local variables integer is,ias,ir,i integer nrc,nrci,irc integer npc,n,nthd real(8) t1 ! allocatable arrays real(8), allocatable :: rfmt(:,:) ! generate the core density in spherical coordinates allocate(rfmt(npcmtmax,natmtot)) do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) n=lmmaxi-1 ir=1 i=1 do irc=1,nrci t1=rhocr(ir,ias,1)*y00 rfmt(i:i+n,ias)=t1 ir=ir+lradstp i=i+lmmaxi end do n=lmmaxo-1 do irc=nrci+1,nrc t1=rhocr(ir,ias,1)*y00 rfmt(i:i+n,ias)=t1 ir=ir+lradstp i=i+lmmaxo end do end do ! add to the ultra long-range density call holdthd(nqpt,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ias,is,npc) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ir=1,nqpt do ias=1,natmtot is=idxis(ias) npc=npcmt(is) rhormt(1:npc,ias,ir)=rhormt(1:npc,ias,ir)+rfmt(1:npc,ias) end do end do !$OMP END PARALLEL DO call freethd(nthd) deallocate(rfmt) end subroutine elk-10.4.5/src/PaxHeaders/writeinfou.f900000644000000000000000000000013214760372377014754 xustar0030 mtime=1740764415.347364497 30 atime=1740764414.289359004 30 ctime=1740764415.347364497 elk-10.4.5/src/writeinfou.f900000644002504400250440000000321114760372377017473 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeinfou(fnum) use modmain use modulr implicit none ! arguments integer fnum ! local variables real(8) t1 call writebox(fnum,"Ultra long-range calculation") write(fnum,*) write(fnum,'("Ultracell lattice vectors :")') write(fnum,'(3G18.10)') avecu(1,1),avecu(2,1),avecu(3,1) write(fnum,'(3G18.10)') avecu(1,2),avecu(2,2),avecu(3,2) write(fnum,'(3G18.10)') avecu(1,3),avecu(2,3),avecu(3,3) write(fnum,*) write(fnum,'("Ultracell reciprocal lattice vectors :")') write(fnum,'(3G18.10)') bvecu(1,1),bvecu(2,1),bvecu(3,1) write(fnum,'(3G18.10)') bvecu(1,2),bvecu(2,2),bvecu(3,2) write(fnum,'(3G18.10)') bvecu(1,3),bvecu(2,3),bvecu(3,3) write(fnum,*) write(fnum,'("Ultracell volume : ",G18.10)') omegau write(fnum,'("Ultracell Brillouin zone volume : ",G18.10)') omegabzu write(fnum,*) t1=omegau/omega write(fnum,'("Ratio of ultracell to unit cell volume : ",G18.10)') t1 t1=t1*dble(natmtot) write(fnum,'("Number of atoms in ultracell : ",I16)') nint(t1,8) write(fnum,*) write(fnum,'("kappa-point grid : ",3I6)') ngridkpa write(fnum,'("Q-point grid : ",3I6)') ngridq write(fnum,*) write(fnum,'("Small Q-vector cut-off : ",G18.10)') q0cut if (fsmtype /= 0) then write(fnum,*) write(fnum,'("Fixed spin moment (FSM) calculation, type : ",I4)') fsmtype if (fsmtype < 0) then write(fnum,'(" only moment direction is fixed")') end if end if write(fnum,*) write(fnum,'("Hamiltonian matrix size : ",I8)') nstulr flush(fnum) end subroutine elk-10.4.5/src/PaxHeaders/genkpakq.f900000644000000000000000000000013214760372377014362 xustar0030 mtime=1740764415.348364502 30 atime=1740764414.291359014 30 ctime=1740764415.348364502 elk-10.4.5/src/genkpakq.f900000644002504400250440000001065714760372377017115 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genkpakq use modmain use modulr implicit none ! local variables integer i1,i2,i3,j1,j2,j3 integer ikpa,ik0,ik integer n1,iq,ifq,ir real(8) v(3) ! allocatable arrays real(8), allocatable :: vkl0(:,:),vkc0(:,:),wkpt0(:) ! find next largest FFT-compatible Q-point grid size call nfftifc(npfftq,3,ngridq) ! total number of Q-points nqpt=ngridq(1)*ngridq(2)*ngridq(3) ! number of complex FFT elements for real-complex transforms n1=ngridq(1)/2+1 nfqrz=n1*ngridq(2)*ngridq(3) ! integer grid intervals for the Q-points intq(1,1:3)=ngridq(1:3)/2-ngridq(1:3)+1 intq(2,1:3)=ngridq(1:3)/2 ! kappa-point grid should be half the Q-point grid ngridkpa(1:3)=(ngridq(1:3)+1)/2 ! number of kappa-points nkpa=ngridkpa(1)*ngridkpa(2)*ngridkpa(3) ! integer grid intervals for the kappa-points intkpa(1,1:3)=ngridkpa(1:3)/2-ngridkpa(1:3)+1 intkpa(2,1:3)=ngridkpa(1:3)/2 ! allocate global Q-point arrays if (allocated(ivq)) deallocate(ivq) allocate(ivq(3,nqpt)) if (allocated(ivqiq)) deallocate(ivqiq) allocate(ivqiq(intq(1,1):intq(2,1),intq(1,2):intq(2,2),intq(1,3):intq(2,3))) if (allocated(iqfft)) deallocate(iqfft) allocate(iqfft(nqpt)) if (allocated(ifqrz)) deallocate(ifqrz) allocate(ifqrz(nqpt)) if (allocated(iqrzf)) deallocate(iqrzf) allocate(iqrzf(nfqrz)) if (allocated(vql)) deallocate(vql) allocate(vql(3,nqpt)) if (allocated(vqc)) deallocate(vqc) allocate(vqc(3,nqpt)) ! store the kappa-points as the first nkpa entries in the Q-point arrays iq=0 do i1=intkpa(1,1),intkpa(2,1) do i2=intkpa(1,2),intkpa(2,2) do i3=intkpa(1,3),intkpa(2,3) iq=iq+1 ivq(1,iq)=i1 ivq(2,iq)=i2 ivq(3,iq)=i3 end do end do end do ! store the remaining Q-points do i1=intq(1,1),intq(2,1) do i2=intq(1,2),intq(2,2) do i3=intq(1,3),intq(2,3) if ((i1 < intkpa(1,1)).or.(i1 > intkpa(2,1)).or. & (i2 < intkpa(1,2)).or.(i2 > intkpa(2,2)).or. & (i3 < intkpa(1,3)).or.(i3 > intkpa(2,3))) then iq=iq+1 ivq(1,iq)=i1 ivq(2,iq)=i2 ivq(3,iq)=i3 end if end do end do end do ! ensure the first point is the zero vector do iq=1,nkpa if ((ivq(1,iq) == 0).and.(ivq(2,iq) == 0).and.(ivq(3,iq) == 0)) then ivq(1:3,iq)=ivq(1:3,1) ivq(1:3,1)=0 exit end if end do do iq=1,nqpt i1=ivq(1,iq); i2=ivq(2,iq); i3=ivq(3,iq) ! map from (i1,i2,i3) to Q-vector index ivqiq(i1,i2,i3)=iq ! Q-vector in Cartesian coordinates vqc(1:3,iq)=dble(i1)*bvecu(1:3,1) & +dble(i2)*bvecu(1:3,2) & +dble(i3)*bvecu(1:3,3) ! Q-vector in (unit cell) lattice coordinates call r3mv(binv,vqc(:,iq),vql(:,iq)) where(abs(vql(1:3,iq)) < epslat) vql(1:3,iq)=0.d0 end do ! set up Fourier transform index do iq=1,nqpt i1=ivq(1,iq); i2=ivq(2,iq); i3=ivq(3,iq) if (i1 >= 0) then j1=i1 else j1=ngridq(1)+i1 end if if (i2 >= 0) then j2=i2 else j2=ngridq(2)+i2 end if if (i3 >= 0) then j3=i3 else j3=ngridq(3)+i3 end if iqfft(iq)=j3*ngridq(2)*ngridq(1)+j2*ngridq(1)+j1+1 ! map from q-point index to real-complex FFT index and vice versa if (i1 >= 0) then ifq=j3*ngridq(2)*n1+j2*n1+j1+1 ifqrz(iq)=ifq iqrzf(ifq)=iq end if end do ! store the R-vectors in Cartesian coordinates spanning the ultracell if (allocated(vrcu)) deallocate(vrcu) allocate(vrcu(3,nqpt)) ir=0 do i3=0,ngridq(3)-1 v(3)=dble(i3)/dble(ngridq(3)) do i2=0,ngridq(2)-1 v(2)=dble(i2)/dble(ngridq(2)) do i1=0,ngridq(1)-1 v(1)=dble(i1)/dble(ngridq(1)) ir=ir+1 call r3mv(avecu,v,vrcu(:,ir)) end do end do end do ! allocate the k-point weight array for band structure calculation if (task == 720) then if (allocated(wkpt)) deallocate(wkpt) allocate(wkpt(nkpt)) wkpt(1:nkpt)=1.d0 end if ! store the existing k-point and weight arrays allocate(vkl0(3,nkpt),vkc0(3,nkpt),wkpt0(nkpt)) vkl0(1:3,1:nkpt)=vkl(1:3,1:nkpt) vkc0(1:3,1:nkpt)=vkc(1:3,1:nkpt) wkpt0(1:nkpt)=wkpt(1:nkpt) ! number of k+kappa-points nkpt0=nkpt nkpt=nkpt0*nkpa ! deallocate and reallocate k-point and weight arrays deallocate(vkl,vkc,wkpt) allocate(vkl(3,nkpt),vkc(3,nkpt),wkpt(nkpt)) ik=0 do ik0=1,nkpt0 do ikpa=1,nkpa ik=ik+1 vkl(1:3,ik)=vkl0(1:3,ik0)+vql(1:3,ikpa) vkc(1:3,ik)=vkc0(1:3,ik0)+vqc(1:3,ikpa) wkpt(ik)=wkpt0(ik0)/dble(nkpa) end do end do deallocate(vkl0,vkc0,wkpt0) end subroutine elk-10.4.5/src/PaxHeaders/eveqnulr.f900000644000000000000000000000013114760372377014421 xustar0030 mtime=1740764415.349364507 29 atime=1740764414.29235902 30 ctime=1740764415.349364507 elk-10.4.5/src/eveqnulr.f900000644002504400250440000000126214760372377017145 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2016 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine eveqnulr(ik0,evecu) use modmain use modulr implicit none ! arguments integer, intent(in) :: ik0 complex(8), intent(out) :: evecu(nstulr,nstulr) ! local variables real(8) ts0,ts1 ! generate the ultra long-range Hamiltonian call timesec(ts0) call genhmlu(ik0,evecu) call timesec(ts1) !$OMP ATOMIC timemat=timemat+ts1-ts0 ! find the eigenvalues and vectors call timesec(ts0) call eveqnzh(nstulr,nstulr,evecu,evalu(:,ik0)) call timesec(ts1) !$OMP ATOMIC timesv=timesv+ts1-ts0 end subroutine elk-10.4.5/src/PaxHeaders/vclqinit.f900000644000000000000000000000013114760372377014411 xustar0030 mtime=1740764415.350364512 29 atime=1740764414.29435903 30 ctime=1740764415.350364512 elk-10.4.5/src/vclqinit.f900000644002504400250440000000114014760372377017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vclqinit use modmain use modulr implicit none ! zero the external Coulomb potential in Q-space vclq(1:nfqrz)=0.d0 if (trdvclr) then ! read the external Coulomb potential from file if required call readvclr else ! determine the external Coulomb potential from the constant electric field call potefieldu ! write the external Coulomb potential to file call writevclr end if end subroutine elk-10.4.5/src/PaxHeaders/writemomru.f900000644000000000000000000000013214760372377014773 xustar0030 mtime=1740764415.351364518 30 atime=1740764414.295359035 30 ctime=1740764415.351364518 elk-10.4.5/src/writemomru.f900000644002504400250440000000172114760372377017516 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writemomru use modmain use modulr implicit none ! local variables integer is,ia,ias,ir open(50,file='MOMENTRU.OUT',form='FORMATTED') do ir=1,nqpt write(50,*) write(50,'("R-point number ",I6," of ",I6)') ir,nqpt write(50,'("R-point (Cartesian coordinates) :")') write(50,'(3G18.10)') vrcu(:,ir) write(50,'("Moments :")') write(50,'(" interstitial",T30,": ",3G18.10)') momirru(1:ndmag,ir) write(50,'(" muffin-tins")') do is=1,nspecies write(50,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(" atom ",I4,T30,": ",3G18.10)') ia,mommtru(1:ndmag,ias,ir) end do end do write(50,'(" total moment",T30,": ",3G18.10)') momtotru(1:ndmag,ir) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/writechgrmt.f900000644000000000000000000000013214760372377015120 xustar0030 mtime=1740764415.352364523 30 atime=1740764414.297359046 30 ctime=1740764415.352364523 elk-10.4.5/src/writechgrmt.f900000644002504400250440000000131314760372377017640 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writechgrmt use modmain use modulr implicit none ! local variables integer is,ia,ias,ir open(50,file='CHGMTRU.OUT',form='FORMATTED') do ir=1,nqpt write(50,*) write(50,'("R-point (Cartesian coordinates) :")') write(50,'(3G18.10)') vrcu(:,ir) do is=1,nspecies write(50,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(" atom ",I4,T30,": ",G18.10)') ia,chgmtru(ias,ir) end do end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/vblocalu.f900000644000000000000000000000013214760372377014370 xustar0030 mtime=1740764415.354364533 30 atime=1740764414.299359056 30 ctime=1740764415.354364533 elk-10.4.5/src/vblocalu.f900000644002504400250440000000372114760372377017115 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine vblocalu use modmain use modulr use modomp implicit none ! local variables integer ifq,idm,is,ias integer nrc,nrci,npc,nthd ! automatic arrays real(8) rfmt1(npcmtmax),rfmt2(npcmtmax) ! subtract the normal Kohn-Sham potential for Q=0 do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) call rfmtftoc(nrc,nrci,vsmt(:,ias),rfmt1) call rbsht(nrc,nrci,rfmt1,rfmt2) vsqmt(1:npc,ias,1)=vsqmt(1:npc,ias,1)-rfmt2(1:npc) end do vsqir(1:ngtot,1)=vsqir(1:ngtot,1)-vsir(1:ngtot) call holdthd(2*nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(ias,is,nrc,nrci) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) ! multiply the muffin-tin potential by the radial integration weights call zfcmtwr(nrc,nrci,wr2cmt(:,is),vsqmt(:,ias,ifq)) end do end do !$OMP END PARALLEL DO call freethd(nthd) if (.not.spinpol) return ! subtract the normal Kohn-Sham magnetic field for Q=0 in the muffin-tins do idm=1,ndmag do ias=1,natmtot is=idxis(ias) npc=npcmt(is) bsqmt(1:npc,ias,idm,1)=bsqmt(1:npc,ias,idm,1)-bsmt(1:npc,ias,idm) end do end do call holdthd(2*nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(idm,ias,is,nrc,nrci) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz do idm=1,ndmag do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) ! multiply the muffin-tin field by the radial integration weights call zfcmtwr(nrc,nrci,wr2cmt(:,is),bsqmt(:,ias,idm,ifq)) end do end do end do !$OMP END PARALLEL DO call freethd(nthd) ! subtract the normal Kohn-Sham magnetic field for Q=0 in the interstitial do idm=1,ndmag bsqir(1:ngtot,idm,1)=bsqir(1:ngtot,idm,1)-bsir(1:ngtot,idm) end do end subroutine elk-10.4.5/src/PaxHeaders/addbfsmu.f900000644000000000000000000000013214760372377014346 xustar0030 mtime=1740764415.355364538 30 atime=1740764414.300359061 30 ctime=1740764415.355364538 elk-10.4.5/src/addbfsmu.f900000644002504400250440000000165514760372377017077 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine addbfsmu use modmain use modulr implicit none ! local variables integer idm,is,ias,npc real(8) t1 ! add the global fixed spin moment B-field to the Kohn-Sham field if ((abs(fsmtype) == 1).or.(abs(fsmtype) == 3)) then do idm=1,ndmag t1=bfsmc(idm) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) bsqmt(1:npc,ias,idm,1)=bsqmt(1:npc,ias,idm,1)+t1 end do bsqir(1:ngtot,idm,1)=bsqir(1:ngtot,idm,1)+t1 end do end if ! add the muffin-tin fields if ((abs(fsmtype) == 2).or.(abs(fsmtype) == 3)) then do idm=1,ndmag do ias=1,natmtot is=idxis(ias) npc=npcmt(is) t1=bfsmcmt(idm,ias) bsqmt(1:npc,ias,idm,1)=bsqmt(1:npc,ias,idm,1)+t1 end do end do end if end subroutine elk-10.4.5/src/PaxHeaders/occupyulr.f900000644000000000000000000000013214760372377014606 xustar0030 mtime=1740764415.356364543 30 atime=1740764414.302359071 30 ctime=1740764415.356364543 elk-10.4.5/src/occupyulr.f900000644002504400250440000000261114760372377017330 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine occupyulr use modmain use modulr implicit none ! local variables integer, parameter :: maxit=1000 integer ik0,ik,ist,it real(8) e0,e1,e real(8) chg,x,t1 ! external functions real(8), external :: stheta ! find minimum and maximum eigenvalues e0=evalu(1,1) e1=e0 do ik0=1,nkpt0 do ist=1,nstulr e=evalu(ist,ik0) if (e < e0) e0=e if (e > e1) e1=e end do end do if (e0 < e0min) then write(*,*) write(*,'("Warning(occupyulr): minimum eigenvalue less than minimum & &linearisation energy : ",2G18.10)') e0,e0min write(*,'(" for s.c. loop ",I5)') iscl end if t1=1.d0/swidth ! determine the Fermi energy using the bisection method do it=1,maxit efermi=0.5d0*(e0+e1) chg=0.d0 do ik0=1,nkpt0 ! central k-point ik=(ik0-1)*nkpa+1 do ist=1,nstulr e=evalu(ist,ik0) if (e < e0min) then occulr(ist,ik0)=0.d0 else x=(efermi-e)*t1 occulr(ist,ik0)=occmax*stheta(stype,x) chg=chg+wkpt(ik)*occulr(ist,ik0) end if end do end do if (chg < chgval) then e0=efermi else e1=efermi end if if ((e1-e0) < 1.d-12) return end do write(*,*) write(*,'("Warning(occupyulr): could not find Fermi energy")') end subroutine elk-10.4.5/src/PaxHeaders/writevclr.f900000644000000000000000000000013214760372377014602 xustar0030 mtime=1740764415.357364549 30 atime=1740764414.303359077 30 ctime=1740764415.357364549 elk-10.4.5/src/writevclr.f900000644002504400250440000000144414760372377017327 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writevclr use modmain use modulr implicit none ! local variables integer i1,i2,i3,ir ! allocatable arrays real(8), allocatable :: vclr(:) allocate(vclr(nqpt)) ! Fourier transform external Coulomb potential from Q-space to real-space call rzfftifc(3,ngridq,1,vclr,vclq) ! write the real-space potential to file open(50,file='VCLR.OUT',form='FORMATTED') write(50,'(3I6," : grid size")') ngridq ir=0 do i3=1,ngridq(3) do i2=1,ngridq(2) do i1=1,ngridq(1) ir=ir+1 write(50,'(3I6,G18.10)') i1,i2,i3,vclr(ir) end do end do end do close(50) deallocate(vclr) end subroutine elk-10.4.5/src/PaxHeaders/potxcu.f900000644000000000000000000000013214760372377014103 xustar0030 mtime=1740764415.358364554 30 atime=1740764414.305359087 30 ctime=1740764415.358364554 elk-10.4.5/src/potxcu.f900000644002504400250440000001173414760372377016633 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potxcu use modmain use modulr use modmpi use modomp implicit none ! local variables integer ifq,idm,is,ias integer ir,npc,n,lp,nthd complex(8) z1,z2 ! allocatable arrays real(8), allocatable :: vxcrmt(:,:,:),vxcrir(:,:) real(8), allocatable :: bxcrmt(:,:,:,:),bxcrir(:,:,:) real(8), allocatable :: rhomt_(:,:),rhoir_(:) real(8), allocatable :: magmt_(:,:,:),magir_(:,:) real(8), allocatable :: vxcmt_(:,:),bxcmt_(:,:,:) complex(8), allocatable :: vxcqmt(:,:,:),vxcqir(:,:) allocate(vxcrmt(npcmtmax,natmtot,nqpt),vxcrir(ngtot,nqpt)) if (spinpol) then allocate(bxcrmt(npcmtmax,natmtot,ndmag,nqpt)) allocate(bxcrir(ngtot,ndmag,nqpt)) end if call holdthd(nqpt/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(rhomt_,rhoir_,vxcmt_) & !$OMP PRIVATE(magmt_,magir_,bxcmt_) & !$OMP PRIVATE(ias,is,idm) & !$OMP NUM_THREADS(nthd) allocate(rhomt_(npmtmax,natmtot),rhoir_(ngtot)) allocate(vxcmt_(npmtmax,natmtot)) if (spinpol) then allocate(magmt_(npmtmax,natmtot,ndmag),magir_(ngtot,ndmag)) allocate(bxcmt_(npmtmax,natmtot,ndmag)) end if !$OMP DO SCHEDULE(DYNAMIC) do ir=1,nqpt ! distribute among MPI processes if (mod(ir-1,np_mpi) /= lp_mpi) cycle ! convert muffin-tin density and magnetisation from coarse to fine radial mesh do ias=1,natmtot is=idxis(ias) rhomt_(1:npcmt(is),ias)=rhormt(1:npcmt(is),ias,ir) end do call rfmtctof(rhomt_) do idm=1,ndmag do ias=1,natmtot is=idxis(ias) magmt_(1:npcmt(is),ias,idm)=magrmt(1:npcmt(is),ias,idm,ir) end do call rfmtctof(magmt_(:,:,idm)) end do ! convert interstitial density and magnetisation from coarse to fine grid call rfirctof(rhorir(:,ir),rhoir_) do idm=1,ndmag call rfirctof(magrir(:,idm,ir),magir_(:,idm)) end do ! calculate the exchange-correlation potential and magnetic field call potxc(.false.,xctype,rhomt_,rhoir_,magmt_,magir_,taumt,tauir,exmt,exir, & ecmt,ecir,vxcmt_,vxcrir(:,ir),bxcmt_,bxcrir(:,:,ir),wxcmt,wxcir) ! convert muffin-tin potential and field from fine to coarse radial mesh do ias=1,natmtot is=idxis(ias) call rfmtftoc(nrcmt(is),nrcmti(is),vxcmt_(:,ias),vxcrmt(:,ias,ir)) end do do idm=1,ndmag do ias=1,natmtot is=idxis(ias) call rfmtftoc(nrcmt(is),nrcmti(is),bxcmt_(:,ias,idm),bxcrmt(:,ias,idm,ir)) end do end do end do !$OMP END DO deallocate(rhomt_,rhoir_,vxcmt_) if (spinpol) deallocate(magmt_,magir_,bxcmt_) !$OMP END PARALLEL call freethd(nthd) ! broadcast potentials and fields to every MPI process if (np_mpi > 1) then n=npcmtmax*natmtot do ir=1,nqpt lp=mod(ir-1,np_mpi) call mpi_bcast(vxcrmt(:,:,ir),n,mpi_double_precision,lp,mpicom,ierror) end do do ir=1,nqpt lp=mod(ir-1,np_mpi) call mpi_bcast(vxcrir(:,ir),ngtot,mpi_double_precision,lp,mpicom,ierror) end do if (spinpol) then n=npcmtmax*natmtot*ndmag do ir=1,nqpt lp=mod(ir-1,np_mpi) call mpi_bcast(bxcrmt(:,:,:,ir),n,mpi_double_precision,lp,mpicom,ierror) end do n=ngtot*ndmag do ir=1,nqpt lp=mod(ir-1,np_mpi) call mpi_bcast(bxcrir(:,:,ir),n,mpi_double_precision,lp,mpicom,ierror) end do end if end if allocate(vxcqmt(npcmtmax,natmtot,nfqrz),vxcqir(ngtot,nfqrz)) ! Fourier transform exchange-correlation potential to Q-space call rfzfftq(-1,1,ngtot,vxcrmt,vxcrir,vxcqmt,vxcqir) deallocate(vxcrmt,vxcrir) ! add V_xc and external Coulomb potential to Kohn-Sham potential call holdthd(2*nfqrz,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(z1,ias,is,npc) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ifq=1,nfqrz z1=vclq(ifq) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) vsqmt(1:npc,ias,ifq)=vsqmt(1:npc,ias,ifq)+vxcqmt(1:npc,ias,ifq)+z1 end do end do !$OMP END DO NOWAIT !$OMP DO SCHEDULE(DYNAMIC) do ifq=1,nfqrz z1=vclq(ifq) vsqir(1:ngtot,ifq)=vsqir(1:ngtot,ifq)+vxcqir(1:ngtot,ifq)+z1 end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) deallocate(vxcqmt,vxcqir) if (spinpol) then ! Fourier transform the exchange-correlation magnetic field to Q-space call rfzfftq(-1,ndmag,ngtot,bxcrmt,bxcrir,bsqmt,bsqir) deallocate(bxcrmt,bxcrir) ! add external magnetic fields call holdthd(2*nfqrz,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(idm,z1,z2,ias,is,npc) & !$OMP NUM_THREADS(nthd) !$OMP DO SCHEDULE(DYNAMIC) do ifq=1,nfqrz do idm=1,ndmag z1=bfcq(idm,ifq) if (tbdipu) z1=z1+bdipq(idm,ifq) do ias=1,natmtot is=idxis(ias) npc=npcmt(is) z2=z1+bfcmtq(ias,idm,ifq) bsqmt(1:npc,ias,idm,ifq)=bsqmt(1:npc,ias,idm,ifq)+z2 end do end do end do !$OMP END DO NOWAIT !$OMP DO SCHEDULE(DYNAMIC) do ifq=1,nfqrz do idm=1,ndmag z1=bfcq(idm,ifq) if (tbdipu) z1=z1+bdipq(idm,ifq) bsqir(1:ngtot,idm,ifq)=bsqir(1:ngtot,idm,ifq)+z1 end do end do !$OMP END DO !$OMP END PARALLEL call freethd(nthd) end if end subroutine elk-10.4.5/src/PaxHeaders/zfplot.f900000644000000000000000000000013214760372377014077 xustar0030 mtime=1740764415.359364559 30 atime=1740764414.307359097 30 ctime=1740764415.359364559 elk-10.4.5/src/zfplot.f900000644002504400250440000001014314760372377016620 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zfplot(np,vpl,zfmt,zfir,fp) use modmain use modomp implicit none ! arguments integer, intent(in) :: np real(8), intent(in) :: vpl(3,np) complex(8), intent(in) :: zfmt(npcmtmax,natmtot),zfir(ngtot) complex(8), intent(out) :: fp(np) ! local variables integer ias,is,ip,nthd ! allocatable arrays complex(8), allocatable :: zfmt1(:,:,:),zfft(:) ! unpack the muffin-tin function allocate(zfmt1(lmmaxo,nrcmtmax,natmtot)) call holdthd(natmtot,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(is) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ias=1,natmtot is=idxis(ias) call zfmtpack(.false.,nrcmt(is),nrcmti(is),zfmt(:,ias),zfmt1(:,:,ias)) end do !$OMP END PARALLEL DO call freethd(nthd) ! Fourier transform rfir to G-space allocate(zfft(ngtot)) zfft(1:ngtot)=zfir(1:ngtot) call zfftifc(3,ngridg,-1,zfft) ! begin loop over all points call holdthd(np,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ip=1,np call zfip(ip) end do !$OMP END PARALLEL DO call freethd(nthd) deallocate(zfmt1,zfft) return contains subroutine zfip(ip) implicit none ! arguments integer, intent(in) :: ip ! local variables integer is,ia,ias,nrc,nrci integer irc0,irc,lmax,l,m,lm integer ig,ifg,i1,i2,i3,i,j real(8) rmt2,r,ya1(4),ya2(4),t1,t2 real(8) v1(3),v2(3),v3(3),v4(3),v5(3) complex(8) z1 ! automatic arrays complex(8) ylm(lmmaxo) v2(:)=vpl(:,ip) call r3frac(epslat,v2) ! convert point to Cartesian coordinates call r3mv(avec,v2,v1) ! check if point is in a muffin-tin do is=1,nspecies nrc=nrcmt(is) nrci=nrcmti(is) rmt2=rmt(is)**2 do ia=1,natoms(is) ias=idxas(ia,is) v2(1:3)=v1(1:3)-atposc(1:3,ia,is) do i1=-1,1 v3(1:3)=v2(1:3)+dble(i1)*avec(1:3,1) do i2=-1,1 v4(1:3)=v3(1:3)+dble(i2)*avec(1:3,2) do i3=-1,1 v5(1:3)=v4(1:3)+dble(i3)*avec(1:3,3) t1=v5(1)**2+v5(2)**2+v5(3)**2 if (t1 < rmt2) then r=sqrt(t1) call genylmv(.false.,lmaxo,v5,ylm) do irc=1,nrc if (rcmt(irc,is) >= r) then if (irc <= 3) then irc0=1 else if (irc > nrc-2) then irc0=nrc-3 else irc0=irc-2 end if r=max(r,rcmt(1,is)) if (irc0 <= nrci) then lmax=lmaxi else lmax=lmaxo end if z1=0.d0 lm=0 do l=0,lmax do m=-l,l lm=lm+1 do j=1,4 i=irc0+j-1 ya1(j)=dble(zfmt1(lm,i,ias)) ya2(j)=aimag(zfmt1(lm,i,ias)) end do t1=poly4(rcmt(irc0,is),ya1,r) t2=poly4(rcmt(irc0,is),ya2,r) z1=z1+cmplx(t1,t2,8)*ylm(lm) end do end do goto 10 end if end do end if end do end do end do end do end do ! otherwise use direct Fourier transform of interstitial function z1=0.d0 do ig=1,ngvec ifg=igfft(ig) t1=vgc(1,ig)*v1(1)+vgc(2,ig)*v1(2)+vgc(3,ig)*v1(3) z1=z1+zfft(ifg)*cmplx(cos(t1),sin(t1),8) end do 10 continue fp(ip)=z1 end subroutine pure real(8) function poly4(xa,ya,x) implicit none ! arguments real(8), intent(in) :: xa(4),ya(4),x ! local variables real(8) x0,x1,x2,x3,y0,y1,y2,y3 real(8) c1,c2,c3,t0,t1,t2,t3,t4,t5,t6 ! evaluate the polynomial coefficients x0=xa(1) x1=xa(2)-x0; x2=xa(3)-x0; x3=xa(4)-x0 t4=x1-x2; t5=x1-x3; t6=x2-x3 y0=ya(1) y1=ya(2)-y0; y2=ya(3)-y0; y3=ya(4)-y0 t1=x1*x2*y3; t2=x2*x3*y1; t3=x1*x3 t0=1.d0/(x2*t3*t4*t5*t6) t3=t3*y2 c3=t1*t4+t2*t6-t3*t5 t4=x1**2; t5=x2**2; t6=x3**2 c2=t1*(t5-t4)+t2*(t6-t5)+t3*(t4-t6) c1=t1*(x2*t4-x1*t5)+t2*(x3*t5-x2*t6)+t3*(x1*t6-x3*t4) t1=x-x0 ! evaluate the polynomial poly4=y0+t0*t1*(c1+t1*(c2+c3*t1)) end function end subroutine elk-10.4.5/src/PaxHeaders/readstulr.f900000644000000000000000000000013214760372377014566 xustar0030 mtime=1740764415.360364564 30 atime=1740764414.308359103 30 ctime=1740764415.360364564 elk-10.4.5/src/readstulr.f900000644002504400250440000001236714760372377017321 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readstulr use modmain use modulr implicit none ! local variables integer iq,jq,ifq,jfq integer idm,i1,i2,i3 integer version_(3),ios integer natmtot_,npcmtmax_,ngtc_,ngtot_ integer ndmag_,fsmtype_,nqpt_,nfqrz_ complex(8) z1 ! automatic arrays complex(8) zv(natmtot) ! allocatable arrays integer, allocatable :: ivq_(:,:),iqrzf_(:),map(:) complex(8), allocatable :: zfmt(:,:),zfir(:) open(100,file='STATE_ULR.OUT',form='UNFORMATTED',action='READ',status='OLD', & iostat=ios) if (ios /= 0) then write(*,*) write(*,'("Error(readstulr): error opening STATE_ULR.OUT")') write(*,*) stop end if read(100) version_ if (version_(1) < 10) then write(*,*) write(*,'("Error(readstulr): unable to read STATE_ULR.OUT from versions & &earlier than 10.0.0")') write(*,*) stop end if if ((version(1) /= version_(1)).or.(version(2) /= version_(2)).or. & (version(3) /= version_(3))) then write(*,*) write(*,'("Warning(readstulr): different versions")') write(*,'(" current : ",I0,".",I0,".",I0)') version write(*,'(" STATE_ULR.OUT : ",I0,".",I0,".",I0)') version_ end if read(100) natmtot_ if (natmtot /= natmtot_) then write(*,*) write(*,'("Error(readstulr): differing natmtot")') write(*,'(" current : ",I6)') natmtot write(*,'(" STATE_ULR.OUT : ",I6)') natmtot_ write(*,*) stop end if read(100) npcmtmax_ if (npcmtmax /= npcmtmax_) then write(*,*) write(*,'("Error(readstulr): differing npcmtmax")') write(*,'(" current : ",I6)') npcmtmax write(*,'(" STATE_ULR.OUT : ",I6)') npcmtmax_ write(*,*) stop end if read(100) ngtc_ if (ngtc /= ngtc_) then write(*,*) write(*,'("Error(readstulr): differing ngtc")') write(*,'(" current : ",I8)') ngtc write(*,'(" STATE_ULR.OUT : ",I8)') ngtc_ write(*,*) stop end if read(100) ngtot_ if (ngtot /= ngtot_) then write(*,*) write(*,'("Error(readstulr): differing ngtot")') write(*,'(" current : ",I8)') ngtot write(*,'(" STATE_ULR.OUT : ",I8)') ngtot_ write(*,*) stop end if read(100) ndmag_ if (ndmag /= ndmag_) then write(*,*) write(*,'("Error(readstulr): differing ndmag")') write(*,'(" current : ",I1)') ndmag write(*,'(" STATE_ULR.OUT : ",I1)') ndmag_ write(*,*) stop end if read(100) fsmtype_ if (fsmtype /= fsmtype_) then write(*,*) write(*,'("Error(readstulr): differing fsmtype")') write(*,'(" current : ",I4)') fsmtype write(*,'(" STATE_ULR.OUT : ",I4)') fsmtype_ write(*,*) stop end if read(100) nqpt_ if (nqpt_ < 1) then write(*,*) write(*,'("Error(readstulr): nqpt_ < 1 : ",I8)') nqpt_ write(*,*) stop end if read(100) nfqrz_ if (nfqrz_ < 1) then write(*,*) write(*,'("Error(readstulr): nfqrz_ < 1 : ",I8)') nfqrz_ write(*,*) stop end if allocate(ivq_(3,nqpt_),iqrzf_(nfqrz_),map(nfqrz_)) read(100) ivq_ read(100) iqrzf_ read(100) efermi ! generate map from old Q-vector grid to new map(:)=0 do ifq=1,nfqrz_ iq=iqrzf_(ifq) i1=ivq_(1,iq); i2=ivq_(2,iq); i3=ivq_(3,iq) if ((i1 >= intq(1,1)).and.(i1 <= intq(2,1)).and. & (i2 >= intq(1,2)).and.(i2 <= intq(2,2)).and. & (i3 >= intq(1,3)).and.(i3 <= intq(2,3))) then jq=ivqiq(i1,i2,i3) jfq=ifqrz(jq) map(ifq)=jfq end if end do deallocate(ivq_,iqrzf_) allocate(zfmt(npcmtmax,natmtot),zfir(ngtot)) ! read the Q-space density rhoqmt(:,:,:)=0.d0 rhoqir(:,:)=0.d0 do ifq=1,nfqrz_ jfq=map(ifq) if (jfq > 0) then read(100) rhoqmt(:,:,jfq) read(100) rhoqir(:,jfq) else read(100) zfmt read(100) zfir(1:ngtc) end if end do ! read the Q-space Kohn-Sham potential vsqmt(:,:,:)=0.d0 vsqir(:,:)=0.d0 do ifq=1,nfqrz_ jfq=map(ifq) if (jfq > 0) then read(100) vsqmt(:,:,jfq) read(100) vsqir(:,jfq) else read(100) zfmt read(100) zfir end if end do ! read the external Coulomb potential in Q-space vclq(:)=0.d0 do ifq=1,nfqrz_ jfq=map(ifq) if (jfq > 0) then read(100) vclq(jfq) else read(100) z1 end if end do if (spinpol) then ! read the Q-space magnetisation density magqmt(:,:,:,:)=0.d0 magqir(:,:,:)=0.d0 do ifq=1,nfqrz_ jfq=map(ifq) if (jfq > 0) then do idm=1,ndmag read(100) magqmt(:,:,idm,jfq) read(100) magqir(:,idm,jfq) end do else do idm=1,ndmag read(100) zfmt read(100) zfir(1:ngtc) end do end if end do bsqmt(:,:,:,:)=0.d0 bsqir(:,:,:)=0.d0 do ifq=1,nfqrz_ jfq=map(ifq) if (jfq > 0) then do idm=1,ndmag read(100) bsqmt(:,:,idm,jfq) read(100) bsqir(:,idm,jfq) end do else do idm=1,ndmag read(100) zfmt read(100) zfir end do end if end do ! read the external magnetic fields in Q-space bfcq(:,:)=0.d0 bfcmtq(:,:,:)=0.d0 do ifq=1,nfqrz_ jfq=map(ifq) if (jfq > 0) then do idm=1,ndmag read(100) bfcq(idm,jfq) read(100) bfcmtq(:,idm,jfq) end do else do idm=1,ndmag read(100) z1 read(100) zv end do end if end do ! read fixed spin moment effective fields if (fsmtype /= 0) then read(100) bfsmc read(100) bfsmcmt end if end if close(100) deallocate(map,zfmt,zfir) end subroutine elk-10.4.5/src/PaxHeaders/potefieldu.f900000644000000000000000000000013214760372377014721 xustar0030 mtime=1740764415.362364575 30 atime=1740764414.310359113 30 ctime=1740764415.362364575 elk-10.4.5/src/potefieldu.f900000644002504400250440000000142314760372377017443 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potefieldu use modmain use modulr implicit none ! local variables integer ir real(8) v0,v(3) ! allocatable arrays real(8), allocatable :: rfft(:) if (sum(abs(efielduc(:))) < epslat) return allocate(rfft(nqpt)) ! constant added to potential so that it is zero at the ultracell center v(:)=0.5d0*(avecu(:,1)+avecu(:,2)+avecu(:,3)) v0=dot_product(efielduc(:),v(:)) ! calculate the potential in real-space do ir=1,nqpt rfft(ir)=v0-dot_product(efielduc(:),vrcu(:,ir)) end do ! Fourier transform to Q-space call rzfftifc(3,ngridq,-1,rfft,vclq) deallocate(rfft) end subroutine elk-10.4.5/src/PaxHeaders/potuinit.f900000644000000000000000000000013014760372377014432 xustar0029 mtime=1740764415.36336458 30 atime=1740764414.311359118 29 ctime=1740764415.36336458 elk-10.4.5/src/potuinit.f900000644002504400250440000000436414760372377017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potuinit use modmain use modulr use modrandom use modomp implicit none ! local variables integer ifq,idm,is,ias integer nrc,nrci,npc real(8) cb,t1 ! automatic arrays real(8) rfmt(npcmtmax) ! set the Q=0 muffin-tin potential equal to that of the normal ground-state do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) call rfmtftoc(nrc,nrci,vsmt(:,ias),rfmt) call rbshtip(nrc,nrci,rfmt) vsqmt(1:npc,ias,1)=rfmt(1:npc) end do ! zero the muffin-tin potential for non-zero Q do ifq=2,nfqrz do ias=1,natmtot is=idxis(ias) vsqmt(1:npcmt(is),ias,ifq)=0.d0 end do end do ! repeat for the interstitial potential vsqir(1:ngtot,1)=vsir(1:ngtot) vsqir(1:ngtot,2:nfqrz)=0.d0 if (.not.spinpol) return ! set the Q=0 muffin-tin magnetic field equal to that of the normal ground-state do idm=1,ndmag do ias=1,natmtot is=idxis(ias) npc=npcmt(is) bsqmt(1:npc,ias,idm,1)=bsmt(1:npc,ias,idm) end do end do ! zero the magnetic field for non-zero Q do ifq=2,nfqrz do idm=1,ndmag do ias=1,natmtot is=idxis(ias) bsqmt(1:npcmt(is),ias,idm,ifq)=0.d0 end do end do end do ! repeat for the interstitial magnetic field bsqir(1:ngtot,1:ndmag,1)=bsir(1:ngtot,1:ndmag) bsqir(1:ngtot,1:ndmag,2:nfqrz)=0.d0 ! coupling constant of the external field (g_e/4c) cb=gfacte/(4.d0*solsc) ! initialise the external magnetic fields if (abs(rndbfcu) > 0.d0) then t1=cb*rndbfcu do ifq=1,nfqrz do idm=1,ndmag bfcq(idm,ifq)=t1*cmplx(randomu()-0.5d0,randomu()-0.5d0,8) do ias=1,natmtot bfcmtq(ias,idm,ifq)=t1*cmplx(randomu()-0.5d0,randomu()-0.5d0,8) end do end do end do bfcq(1:ndmag,1)=dble(bfcq(1:ndmag,1)) bfcmtq(1:natmtot,1:ndmag,1)=dble(bfcmtq(1:natmtot,1:ndmag,1)) else bfcq(1:ndmag,1:nfqrz)=0.d0 bfcmtq(1:natmtot,1:ndmag,1:nfqrz)=0.d0 end if ! add the global external magnetic field do idm=1,ndmag if (ncmag) then t1=cb*bfielduc(idm) else t1=cb*bfielduc(3) end if bfcq(idm,1)=bfcq(idm,1)+t1 bfcmtq(1:natmtot,idm,1)=bfcmtq(1:natmtot,idm,1)+t1 end do end subroutine elk-10.4.5/src/PaxHeaders/readvclr.f900000644000000000000000000000013214760372377014363 xustar0030 mtime=1740764415.364364585 30 atime=1740764414.313359129 30 ctime=1740764415.364364585 elk-10.4.5/src/readvclr.f900000644002504400250440000000237414760372377017113 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine readvclr use modmain use modulr implicit none ! local variables integer i1,i2,i3,ir integer ngridq_(3),i1_,i2_,i3_ ! automatic arrays real(8) vclr(nqpt) ! read the real-space external Coulomb potential from file open(50,file='VCLR.OUT',form='FORMATTED') read(50,*) ngridq_(1:3) if (any(ngridq(1:3) /= ngridq_(1:3))) then write(*,*) write(*,'("Error(readvclr): differing ngridq")') write(*,'(" current : ",3I6)') ngridq write(*,'(" VCLR.OUT : ",3I6)') ngridq_ write(*,*) stop end if ir=0 do i3=1,ngridq(3) do i2=1,ngridq(2) do i1=1,ngridq(1) ir=ir+1 read(50,*) i1_,i2_,i3_,vclr(ir) if ((i1 /= i1_).or.(i2 /= i2_).or.(i3 /= i3_)) then write(*,*) write(*,'("Error(readvclr): differing i1, i2 or i3")') write(*,'(" current : ",3I6)') i1,i2,i3 write(*,'(" VCLR.OUT : ",3I6)') i1_,i2_,i3_ write(*,*) stop end if end do end do end do close(50) ! Fourier transform external Coulomb potential from real-space to Q-space call rzfftifc(3,ngridq,-1,vclr,vclq) end subroutine elk-10.4.5/src/PaxHeaders/plotu1d.f900000644000000000000000000000013014760372377014147 xustar0029 mtime=1740764415.36536459 30 atime=1740764414.315359139 29 ctime=1740764415.36536459 elk-10.4.5/src/plotu1d.f900000644002504400250440000000236314760372377016677 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine plotu1d(fnum1,fnum2,nf,zfmt,zfir) use modmain implicit none ! arguments integer, intent(in) :: fnum1,fnum2,nf complex(8), intent(in) :: zfmt(npcmtmax,natmtot,nf,nfqrz) complex(8), intent(in) :: zfir(ngtot,nf,nfqrz) ! local variables integer jf,ip,iv real(8) fmin,fmax,t1 ! allocatable arrays real(8), allocatable :: fp(:,:) if ((nf < 1).or.(nf > 4)) then write(*,*) write(*,'("Error(plotu1d): invalid number of functions : ",I8)') nf write(*,*) stop end if allocate(fp(npp1d,nf)) ! connect the 1D plotting vertices call plotpt1d(avec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) ! evaluate function at each point call plotulr(npp1d,vplp1d,nf,zfmt,zfir,fp) do ip=ip01d,npp1d ! write the point distances and function to file write(fnum1,'(5G18.10)') dpp1d(ip),(fp(ip,jf),jf=1,nf) end do ! write the vertex location lines fmin=minval(fp(:,:)) fmax=maxval(fp(:,:)) t1=0.5d0*(fmax-fmin) fmin=fmin-t1 fmax=fmax+t1 do iv=1,nvp1d write(fnum2,'(2G18.10)') dvp1d(iv),fmin write(fnum2,'(2G18.10)') dvp1d(iv),fmax write(fnum2,*) end do deallocate(fp) end subroutine elk-10.4.5/src/PaxHeaders/plotu2d.f900000644000000000000000000000013214760372377014152 xustar0030 mtime=1740764415.366364595 30 atime=1740764414.317359149 30 ctime=1740764415.366364595 elk-10.4.5/src/plotu2d.f900000644002504400250440000000236214760372377016677 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine plotu2d(tproj,fnum,nf,zfmt,zfir) use modmain implicit none ! arguments logical, intent(in) :: tproj integer, intent(in) :: fnum,nf complex(8), intent(in) :: zfmt(npcmtmax,natmtot,nf,nfqrz) complex(8), intent(in) :: zfir(ngtot,nf,nfqrz) ! local variables integer np,jf,ip real(8) vpnl(3) ! allocatable arrays real(8), allocatable :: vpl(:,:),vppc(:,:),fp(:,:) if ((nf < 1).or.(nf > 4)) then write(*,*) write(*,'("Error(plotu2d): invalid number of functions : ",I8)') nf write(*,*) stop end if ! allocate local arrays np=np2d(1)*np2d(2) allocate(vpl(3,np),vppc(2,np),fp(np,nf)) ! generate the 2D plotting points call plotpt2d(avec,ainv,vpnl,vpl,vppc) ! evaluate the functions at the grid points call plotulr(np,vpl,nf,zfmt,zfir,fp) ! project the vector function onto the 2D plotting plane if required if (tproj.and.(nf == 3)) then call proj2d(np,fp) end if ! write the functions to file write(fnum,'(2I6," : grid size")') np2d(:) do ip=1,np write(fnum,'(6G18.10)') vppc(1,ip),vppc(2,ip),(fp(ip,jf),jf=1,nf) end do deallocate(vpl,vppc,fp) end subroutine elk-10.4.5/src/PaxHeaders/plotu3d.f900000644000000000000000000000013114760372377014152 xustar0030 mtime=1740764415.367364601 29 atime=1740764414.31935916 30 ctime=1740764415.367364601 elk-10.4.5/src/plotu3d.f900000644002504400250440000000212114760372377016671 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine plotu3d(fnum,nf,zfmt,zfir) use modmain implicit none ! arguments integer, intent(in) :: fnum,nf complex(8), intent(in) :: zfmt(npcmtmax,natmtot,nf,nfqrz) complex(8), intent(in) :: zfir(ngtot,nf,nfqrz) ! local variables integer np,jf,ip real(8) v1(3) ! allocatable arrays real(8), allocatable :: vpl(:,:),fp(:,:) if ((nf < 1).or.(nf > 4)) then write(*,*) write(*,'("Error(plotu3d): invalid number of functions : ",I8)') nf write(*,*) stop end if ! total number of plot points np=np3d(1)*np3d(2)*np3d(3) ! allocate local arrays allocate(vpl(3,np),fp(np,nf)) ! generate the 3D plotting points call plotpt3d(vpl) ! evaluate the functions at the grid points call plotulr(np,vpl,nf,zfmt,zfir,fp) ! write functions to file write(fnum,'(3I6," : grid size")') np3d(:) do ip=1,np call r3mv(avec,vpl(:,ip),v1) write(fnum,'(7G18.10)') v1(:),(fp(ip,jf),jf=1,nf) end do deallocate(vpl,fp) end subroutine elk-10.4.5/src/PaxHeaders/plotulr.f900000644000000000000000000000013114760372377014261 xustar0030 mtime=1740764415.369364611 29 atime=1740764414.32135917 30 ctime=1740764415.369364611 elk-10.4.5/src/plotulr.f900000644002504400250440000000254214760372377017007 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine plotulr(np,vpl,nf,zfmt,zfir,fp) use modmain use modulr use modomp implicit none ! arguments integer, intent(in) :: np real(8), intent(in) :: vpl(3,np) integer, intent(in) :: nf complex(8), intent(in) :: zfmt(npcmtmax,natmtot,nf,nfqrz) complex(8), intent(in) :: zfir(ngtot,nf,nfqrz) real(8), intent(out) :: fp(np,nf) ! local variables integer iq,ifq0,ifq integer jf,ip real(8) sm,t1 complex(8) z1 ! allocatable arrays complex(8), allocatable :: fpq(:,:) allocate(fpq(np,nfqrz)) ! include or exclude the Q=0 component as required if (tplotq0) then ifq0=1 else ifq0=2 end if ! loop over the number of functions do jf=1,nf ! loop over real-complex FFT points do ifq=ifq0,nfqrz ! evaluate the complex function at all the plot points call zfplot(np,vpl,zfmt(:,:,jf,ifq),zfir(:,jf,ifq),fpq(:,ifq)) end do do ip=1,np sm=0.d0 do ifq=ifq0,nfqrz iq=iqrzf(ifq) ! multiply complex function by phase factor exp(iQ.r) t1=twopi*dot_product(vql(:,iq),vpl(:,ip)) z1=cmplx(cos(t1),sin(t1),8) t1=dble(fpq(ip,ifq)*z1) if (ifq > 1) t1=t1*2.d0 sm=sm+t1 end do fp(ip,jf)=sm end do end do deallocate(fpq) end subroutine elk-10.4.5/src/PaxHeaders/potuplot.f900000644000000000000000000000013114760372377014446 xustar0030 mtime=1740764415.370364616 29 atime=1740764414.32335918 30 ctime=1740764415.370364616 elk-10.4.5/src/potuplot.f900000644002504400250440000000302014760372377017164 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine potuplot use modmain use modulr implicit none ! local variables integer ifq,ias,is ! initialise universal variables call init0 call init1 ! initialise the ultra long-range variables call initulr ! read in the Kohn-Sham potential from STATE_ULR.OUT call readstulr ! convert potential to spherical harmonics do ifq=1,nfqrz do ias=1,natmtot is=idxis(ias) call zfshtip(nrcmt(is),nrcmti(is),vsqmt(:,ias,ifq)) end do end do ! write the density plot to file select case(task) case(741) open(50,file='VSU1D.OUT',form='FORMATTED') open(51,file='VSULINES.OUT',form='FORMATTED') call plotu1d(50,51,1,vsqmt,vsqir) close(50) close(51) write(*,*) write(*,'("Info(potuplot):")') write(*,'(" 1D ultra long-range Kohn-Sham potential plot written to & &VSU1D.OUT")') write(*,'(" vertex location lines written to VSULINES.OUT")') case(742) open(50,file='VSU2D.OUT',form='FORMATTED') call plotu2d(.false.,50,1,vsqmt,vsqir) open(50) write(*,*) write(*,'("Info(potuplot):")') write(*,'(" 2D ultra long-range Kohn-Sham potential plot written to & &VSU2D.OUT")') case(743) open(50,file='VSU3D.OUT',form='FORMATTED') call plotu3d(50,1,vsqmt,vsqir) close(50) write(*,*) write(*,'("Info(potuplot):")') write(*,'(" 3D ultra long-range Kohn-Sham potential plot written to & &VSU3D.OUT")') end select end subroutine elk-10.4.5/src/PaxHeaders/rhouplot.f900000644000000000000000000000013214760372377014435 xustar0030 mtime=1740764415.371364621 30 atime=1740764414.324359186 30 ctime=1740764415.371364621 elk-10.4.5/src/rhouplot.f900000644002504400250440000000325614760372377017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine rhouplot use modmain use modulr use modomp implicit none ! local variables integer ifq,nthd ! allocatable arrays complex(8), allocatable :: rhoqir_(:,:) ! initialise universal variables call init0 call init1 ! initialise the ultra long-range variables call initulr ! read in the density from STATE_ULR.OUT call readstulr ! convert interstitial density from coarse to fine grid allocate(rhoqir_(ngtot,nfqrz)) call holdthd(nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz call zfirctof(rhoqir(:,ifq),rhoqir_(:,ifq)) end do !$OMP END PARALLEL DO call freethd(nthd) ! write the density plot to file select case(task) case(731) open(50,file='RHOU1D.OUT',form='FORMATTED') open(51,file='RHOULINES.OUT',form='FORMATTED') call plotu1d(50,51,1,rhoqmt,rhoqir_) close(50) close(51) write(*,*) write(*,'("Info(rhouplot):")') write(*,'(" 1D ultra long-range density plot written to RHOU1D.OUT")') write(*,'(" vertex location lines written to RHOULINES.OUT")') case(732) open(50,file='RHOU2D.OUT',form='FORMATTED') call plotu2d(.false.,50,1,rhoqmt,rhoqir_) close(50) write(*,*) write(*,'("Info(rhouplot): 2D ultra long-range density plot written to & &RHOU2D.OUT")') case(733) open(50,file='RHOU3D.OUT',form='FORMATTED') call plotu3d(50,1,rhoqmt,rhoqir_) close(50) write(*,*) write(*,'("Info(rhouplot): 3D ultra long-range density plot written to & &RHOU3D.OUT")') end select deallocate(rhoqir_) end subroutine elk-10.4.5/src/PaxHeaders/maguplot.f900000644000000000000000000000013214760372377014411 xustar0030 mtime=1740764415.372364626 30 atime=1740764414.326359196 30 ctime=1740764415.372364626 elk-10.4.5/src/maguplot.f900000644002504400250440000000410114760372377017127 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine maguplot use modmain use modulr use modomp implicit none ! local variables integer ifq,idm,nthd ! allocatable arrays complex(8), allocatable :: magqir_(:,:,:) ! initialise universal variables call init0 call init1 if (.not.spinpol) then write(*,*) write(*,'("Error(maguplot): spin-unpolarised calculation")') write(*,*) stop end if ! initialise the ultra long-range variables call initulr ! read in the magnetisation from STATE_ULR.OUT call readstulr ! convert interstitial magnetisation from coarse to fine grid allocate(magqir_(ngtot,ndmag,nfqrz)) call holdthd(nfqrz,nthd) !$OMP PARALLEL DO DEFAULT(SHARED) & !$OMP PRIVATE(idm) & !$OMP SCHEDULE(DYNAMIC) & !$OMP NUM_THREADS(nthd) do ifq=1,nfqrz do idm=1,ndmag call zfirctof(magqir(:,idm,ifq),magqir_(:,idm,ifq)) end do end do !$OMP END PARALLEL DO call freethd(nthd) ! write the magnetisation plot to file select case(task) case(771) open(50,file='MAGU1D.OUT',form='FORMATTED') open(51,file='MAGULINES.OUT',form='FORMATTED') call plotu1d(50,51,ndmag,magqmt,magqir_) close(50) close(51) write(*,*) write(*,'("Info(maguplot):")') write(*,'(" 1D ultra long-range magnetisation plot written to MAGU1D.OUT")') write(*,'(" vertex location lines written to MAGULINES.OUT")') case(772) open(50,file='MAGU2D.OUT',form='FORMATTED') call plotu2d(.true.,50,ndmag,magqmt,magqir_) close(50) write(*,*) write(*,'("Info(maguplot): 2D ultra long-range magnetisation plot written to & &MAGU2D.OUT")') if (ndmag == 3) then write(*,'(" Note that the 3D vector field has been locally projected")') write(*,'(" onto the 2D plotting plane axes")') end if case(773) open(50,file='MAGU3D.OUT',form='FORMATTED') call plotu3d(50,ndmag,magqmt,magqir_) close(50) write(*,*) write(*,'("Info(maguplot): 3D ultra long-range magnetisation plot written to & &MAGU3D.OUT")') end select deallocate(magqir_) end subroutine elk-10.4.5/src/PaxHeaders/bandstrulr.f900000644000000000000000000000013214760372377014741 xustar0030 mtime=1740764415.373364632 30 atime=1740764414.328359207 30 ctime=1740764415.373364632 elk-10.4.5/src/bandstrulr.f900000644002504400250440000000534414760372377017471 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine bandstrulr use modmain use modulr use modmpi use modomp implicit none ! local variables integer ik0,ist,iv,lp,nthd real(8) emin,emax ! allocatable arrays real(8), allocatable :: dk(:,:) complex(8), allocatable :: evecu(:,:) ! initialise global variables call init0 call init1 call readstate call genvsig call gencore call linengy call genapwlofr call gensocfr call genevfsv call occupy call initulr ! read in the potential STATE_ULR.OUT call readstulr ! initialise the external Coulomb potential call vclqinit ! apply required local operations to the potential and magnetic field call vblocalu allocate(dk(nstulr,nkpt0)) ! loop over original k-points call holdthd(nkpt0/np_mpi,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(evecu) & !$OMP NUM_THREADS(nthd) allocate(evecu(nstulr,nstulr)) !$OMP DO SCHEDULE(DYNAMIC) do ik0=1,nkpt0 ! distribute among MPI processes if (mod(ik0-1,np_mpi) /= lp_mpi) cycle !$OMP CRITICAL(bandstrulr_) write(*,'("Info(bandstrulr): ",I6," of ",I6," k-points")') ik0,nkpt0 !$OMP END CRITICAL(bandstrulr_) ! solve the ultra long-range eigenvalue equation call eveqnulr(ik0,evecu) ! determine reciprocal space distance from central k-point call dkevulr(evecu,dk(:,ik0)) end do !$OMP END DO deallocate(evecu) !$OMP END PARALLEL call freethd(nthd) ! broadcast arrays to every process if (np_mpi > 1) then do ik0=1,nkpt0 lp=mod(ik0-1,np_mpi) call mpi_bcast(evalu(:,ik0),nstulr,mpi_double_precision,lp,mpicom,ierror) call mpi_bcast(dk(:,ik0),nstulr,mpi_double_precision,lp,mpicom,ierror) end do end if ! subtract the Fermi energy evalu(:,:)=evalu(:,:)-efermi ! find the minimum and maximum eigenvalues emin=minval(evalu(:,:)) emax=maxval(evalu(:,:)) if (mp_mpi) then ! output the band structure open(50,file='BANDULR.OUT',form='FORMATTED',action='WRITE') do ist=1,nstulr do ik0=1,nkpt0 write(50,'(3G18.10)') dpp1d(ik0),evalu(ist,ik0),dk(ist,ik0) end do write(50,*) end do close(50) ! output the vertex location lines open(50,file='BANDLINES.OUT',form='FORMATTED',action='WRITE') do iv=1,nvp1d write(50,'(2G18.10)') dvp1d(iv),emin write(50,'(2G18.10)') dvp1d(iv),emax write(50,*) end do close(50) write(*,*) write(*,'("Info(bandstrulr):")') write(*,'(" Ultra long-range band structure plot written to BANDULR.OUT")') write(*,'(" Reciprocal space distance from central k-point written in third & &column")') write(*,*) write(*,'(" Vertex location lines written to BANDLINES.OUT")') end if deallocate(dk) ! synchronise MPI processes call mpi_barrier(mpicom,ierror) end subroutine elk-10.4.5/src/PaxHeaders/bdipoleu.f900000644000000000000000000000013214760372377014364 xustar0030 mtime=1740764415.374364637 30 atime=1740764414.330359217 30 ctime=1740764415.374364637 elk-10.4.5/src/bdipoleu.f900000644002504400250440000000220614760372377017106 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine bdipoleu use modmain use modulr implicit none ! local variables integer idm,iq,ifq real(8) cb,t1 complex(8) zv(3),z1 ! automatic arrays real(8) rfft(nqpt) complex(8) zvq(nfqrz,3) if (.not.ncmag) then write(*,*) write(*,'("Error(bdipoleu): non-collinear magnetism required for inclusion & &of the dipole field")') write(*,*) stop end if ! prefactor for the electron spin dipole magnetic field cb=gfacte/(4.d0*solsc) ! Fourier transform the R-dependent magnetisation to Q-space do idm=1,3 rfft(1:nqpt)=momtotru(idm,1:nqpt)/omega call rzfftifc(3,ngridq,-1,rfft,zvq(:,idm)) end do do ifq=1,nfqrz iq=iqrzf(ifq) ! compute B(Q) = 4π (gₛ/4c)² [ m(Q) - Q (Q⋅m(Q))/Q² ] zv(1:3)=zvq(ifq,1:3) if (iq > 1) then z1=vqc(1,iq)*zv(1)+vqc(2,iq)*zv(2)+vqc(3,iq)*zv(3) t1=vqc(1,iq)**2+vqc(2,iq)**2+vqc(3,iq)**2 z1=z1/t1 zv(1:3)=zv(1:3)-z1*vqc(:,iq) end if t1=bdipscf*fourpi*cb**2 bdipq(1:3,ifq)=t1*zv(1:3) end do end subroutine elk-10.4.5/src/PaxHeaders/writedosu.f900000644000000000000000000000013214760372377014606 xustar0030 mtime=1740764415.375364642 30 atime=1740764414.332359227 30 ctime=1740764415.375364642 elk-10.4.5/src/writedosu.f900000644002504400250440000000313714760372377017334 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writedosu use modmain use modulr implicit none ! local variables integer nsk(3),ik0,iw real(8) dw ! allocatable arrays real(8), allocatable :: w(:),f(:,:),g(:) ! no k-point reduction reducek0=reducek reducek=0 ! initialise global variables call init0 call init1 call initulr ! read in the Fermi energy from STATE_ULR.OUT call readstulr ! get the ULR eigenvalues from file do ik0=1,nkpt0 call getevalu(ik0) end do ! subtract the Fermi energy evalu(1:nstulr,1:nkpt0)=evalu(1:nstulr,1:nkpt0)-efermi ! generate frequency grid allocate(w(nwplot)) dw=(wplot(2)-wplot(1))/dble(nwplot) do iw=1,nwplot w(iw)=dw*dble(iw-1)+wplot(1) end do ! number of subdivisions used for interpolation in the Brillouin zone nsk(:)=max(ngrkf/ngridk(:),1) ! integrate over the Brillouin zone allocate(f(nstulr,nkpt0),g(nwplot)) ! normalise DOS to the unit cell f(1:nstulr,1:nkpt0)=1.d0/dble(nkpa) call brzint(nswplot,ngridk,nsk,ivkik,nwplot,wplot,nstulr,nstulr,evalu,f,g) ! write total DOS to file open(50,file='TDOSULR.OUT',form='FORMATTED',action='WRITE') do iw=1,nwplot write(50,'(2G18.10)') w(iw),g(iw) end do close(50) write(*,*) write(*,'("Info(writedosu):")') write(*,'(" Ultra long-range total density of states written to TDOSULR.OUT")') write(*,*) write(*,'(" Fermi energy is at zero in plot")') write(*,*) write(*,'(" DOS units are states/Hartree/unit cell")') deallocate(w,f,g) ! restore original parameters reducek=reducek0 end subroutine elk-10.4.5/src/PaxHeaders/putevalu.f900000644000000000000000000000013214760372377014426 xustar0030 mtime=1740764415.376364647 30 atime=1740764414.334359238 30 ctime=1740764415.376364647 elk-10.4.5/src/putevalu.f900000644002504400250440000000121114760372377017143 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevalu(ik0) use modmain use modulr implicit none ! arguments integer, intent(in) :: ik0 ! local variables integer ik,recl ! central k-point ik=(ik0-1)*nkpa+1 ! find the record length inquire(iolength=recl) vkl(1:3,ik),nstulr,evalu(1:nstulr,ik0) !$OMP CRITICAL(u304) open(304,file='EVALU.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(304,rec=ik0) vkl(1:3,ik),nstulr,evalu(1:nstulr,ik0) close(304) !$OMP END CRITICAL(u304) end subroutine elk-10.4.5/src/PaxHeaders/getevalu.f900000644000000000000000000000013214760372377014375 xustar0030 mtime=1740764415.377364653 30 atime=1740764414.336359248 30 ctime=1740764415.377364653 elk-10.4.5/src/getevalu.f900000644002504400250440000000224714760372377017124 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getevalu(ik0) use modmain use modulr implicit none ! arguments integer, intent(in) :: ik0 ! local variables integer ik,recl,nstulr_ real(8) vkl_(3),t1 ! central k-point ik=(ik0-1)*nkpa+1 ! find the record length inquire(iolength=recl) vkl_,nstulr_,evalu(1:nstulr,ik0) !$OMP CRITICAL(u304) open(304,file='EVALU.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(304,rec=ik0) vkl_,nstulr_,evalu(1:nstulr,ik0) close(304) !$OMP END CRITICAL(u304) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevalu): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVALU.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstulr /= nstulr_) then write(*,*) write(*,'("Error(getevalu): differing nstulr for central k-point ",I8)') ik0 write(*,'(" current : ",I8)') nstulr write(*,'(" EVALU.OUT : ",I8)') nstulr_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/dkevulr.f900000644000000000000000000000013214760372377014235 xustar0030 mtime=1740764415.379364663 30 atime=1740764414.338359259 30 ctime=1740764415.379364663 elk-10.4.5/src/dkevulr.f900000644002504400250440000000125114760372377016756 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. pure subroutine dkevulr(evecu,dk) use modmain use modulr implicit none ! arguments complex(8), intent(in) :: evecu(nstulr,nstulr) real(8), intent(out) :: dk(nstulr) ! local variables integer ikpa,ist,jst,i real(8) v(3),sm do jst=1,nstulr v(:)=0.d0 do ikpa=1,nkpa sm=0.d0 do ist=1,nstsv i=(ikpa-1)*nstsv+ist sm=sm+evecu(i,jst)%re**2+evecu(i,jst)%im**2 end do v(1:3)=v(1:3)+sm*vqc(1:3,ikpa) end do dk(jst)=sqrt(v(1)**2+v(2)**2+v(3)**2) end do end subroutine elk-10.4.5/src/PaxHeaders/writemomqu.f900000644000000000000000000000013214760372377014772 xustar0030 mtime=1740764415.380364668 30 atime=1740764414.339359264 30 ctime=1740764415.380364668 elk-10.4.5/src/writemomqu.f900000644002504400250440000000332514760372377017517 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2025 Wenhan Chen, J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writemomqu use modmain use modulr implicit none ! local variables integer idm,is,ia,ias,iq,ifq ! automatic arrays complex(8) zfft(nqpt),mmtqu(ndmag,natmtot,nqpt) complex(8) mirqu(ndmag,nqpt),mtotqu(ndmag,nqpt) do idm=1,ndmag ! muffin-tin moments do ias=1,natmtot is=idxis(ias) zfft(1:nqpt)=mommtru(idm,ias,1:nqpt) call zfftifc(3,ngridq,-1,zfft) mmtqu(idm,ias,1:nqpt)=zfft(1:nqpt) end do ! interstitial moment zfft(1:nqpt)=momirru(idm,1:nqpt) call zfftifc(3,ngridq,-1,zfft) mirqu(idm,1:nqpt)=zfft(1:nqpt) ! total moment zfft(1:nqpt)=momtotru(idm,1:nqpt) call zfftifc(3,ngridq,-1,zfft) mtotqu(idm,1:nqpt)=zfft(1:nqpt) end do open(50,file='MOMENTQU.OUT',form='FORMATTED') do iq=1,nqpt ifq=iqfft(iq) write(50,*) write(50,'("Q-point number ",I6," of ",I6)') iq,nqpt write(50,'("Q-point (lattice coordinates) :")') write(50,'(3G18.10)') vql(:,iq) write(50,'("Q-point (Cartesian coordinates) :")') write(50,'(3G18.10)') vqc(:,iq) write(50,'("Moments (complex):")') write(50,'(" interstitial :")') do idm=1,ndmag write(50,'(2G18.10)') mirqu(idm,ifq) end do write(50,'(" muffin-tins")') do is=1,nspecies write(50,'(" species : ",I4," (",A,")")') is,trim(spsymb(is)) do ia=1,natoms(is) ias=idxas(ia,is) write(50,'(" atom ",I4," :")') ia do idm=1,ndmag write(50,'(2G18.10)') mmtqu(idm,ias,ifq) end do end do end do write(50,'(" total moment :")') do idm=1,ndmag write(50,'(2G18.10)') mtotqu(idm,ifq) end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/initw90.f900000644000000000000000000000013214760372377014064 xustar0030 mtime=1740764415.381364673 30 atime=1740764414.341359274 30 ctime=1740764415.381364673 elk-10.4.5/src/initw90.f900000644002504400250440000000312114760372377016603 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin and Lars Nordstrom. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: initw90 ! !INTERFACE: subroutine initw90 ! !USES: use modmain use modw90 ! !DESCRIPTION: ! Initialises global variables for the Wannier90 interface. ! ! !REVISION HISTORY: ! Created November 2018 (Arsenii Gerasimov) !EOP !BOC implicit none ! local variables integer ik,ist,i ! initialise universal variables call init0 call init1 if (num_bands > nstsv) then write(*,*) write(*,'("Error(initw90): num_bands > nstsv : ",2I8)') num_bands,nstsv write(*,*) stop end if ! if num_bands is not positive then assume all states are used if (num_bands < 1) then if (allocated(idxw90)) deallocate(idxw90) allocate(idxw90(nstsv)) do ist=1,nstsv idxw90(ist)=ist end do num_bands=nstsv end if ! check that each state index is in range do i=1,num_bands ist=idxw90(i) if ((ist < 1).or.(ist > nstsv)) then write(*,*) write(*,'("Error(initw90): state index out of range : ",I8)') ist write(*,*) stop end if end do ! set the number of Wannier functions if (num_wann < 1) then num_wann=num_bands+num_wann num_wann=max(num_wann,1) end if ! read density and potentials from file call readstate ! find the new linearisation energies call linengy ! generate the APW and local-orbital radial functions and integrals call genapwlofr ! read in the second-variational eigenvalues do ik=1,nkpt call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik)) end do end subroutine !EOC elk-10.4.5/src/PaxHeaders/writew90.f900000644000000000000000000000013214760372377014253 xustar0030 mtime=1740764415.382364678 30 atime=1740764414.343359284 30 ctime=1740764415.382364678 elk-10.4.5/src/writew90.f900000644002504400250440000000122714760372377016777 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin ! and Lars Nordstrom. This file is distributed under the terms of the GNU ! General Public License. See the file COPYING for license details. subroutine writew90 use modmain use modw90 implicit none ! initialise universal and Wannier90 variables call initw90 ! write the .win file call writew90win ! write the .eig file call writew90eig ! call the Wannier90 setup routine call setupw90 ! write the .amn file call writew90amn ! write the .mmn file call writew90mmn ! write the .spn file call writew90spn ! write the UNK files if required if (wrtunk) call writew90unk end subroutine elk-10.4.5/src/PaxHeaders/writew90win.f900000644000000000000000000000013214760372377014771 xustar0030 mtime=1740764415.383364684 30 atime=1740764414.345359295 30 ctime=1740764415.383364684 elk-10.4.5/src/writew90win.f900000644002504400250440000000404614760372377017517 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin ! and Lars Nordstrom. This file is distributed under the terms of the GNU ! General Public License. See the file COPYING for license details. !BOP ! !ROUTINE: writew90win ! !INTERFACE: subroutine writew90win ! !USES: use modmain use modw90 ! !DESCRIPTION: ! Writes out a template {\tt seedname.win} file with the Wannier90 input ! parameters. Uses {\tt wannier} and {\tt wannierExtra} blocks. ! ! !REVISION HISTORY: ! Created January 2015 (Manh Duc Le) ! Modified, August 2018 (Arsenii Gerasimov) ! Modified, February 2019 (JKD) !EOP !BOC implicit none ! local variables integer ik,is,ia,i character(256) fname fname=trim(seedname)//'.win' open(50,file=trim(fname),action='WRITE',form='FORMATTED') ! write the number of Wannier functions and bands write(50,'("length_unit = bohr")') write(50,'("num_wann = ",I8)') num_wann write(50,'("num_bands = ",I8)') num_bands write(50,'("num_iter = ",I8)') num_iter write(50,'("dis_num_iter = ",I8)') dis_num_iter write(50,*) write(50,'("trial_step = ",G18.10)') trial_step ! write spinors if required if (spinpol) then write(50,*) write(50,'("spinors = true")') write(50,'("spn_formatted = true")') end if ! write lattice vectors write(50,*) write(50,'("begin unit_cell_cart")') write(50,'("bohr")') write(50,'(3G18.10)') avec(:,1) write(50,'(3G18.10)') avec(:,2) write(50,'(3G18.10)') avec(:,3) write(50,'("end unit_cell_cart")') ! writes atomic positions write(50,*) write(50,'("begin atoms_frac")') do is=1,nspecies do ia=1,natoms(is) write(50,'(A5,3G18.10)') trim(spsymb(is)),atposl(:,ia,is) end do end do write(50,'("end atoms_frac")') ! write the list of k-points write(50,*) write(50,'("mp_grid = ",3I6)') ngridk write(50,*) write(50,'("begin kpoints")') do ik=1,nkptnr write(50,'(3G18.10)') vkl(:,ik) end do write(50,'("end kpoints")') write(50,*) ! write the extra lines do i=1,nxlwin write(50,'(A)') trim(xlwin(i)) end do close(50) write(*,*) write(*,'("Info(writew90win): created file ",A)') trim(fname) end subroutine !EOC elk-10.4.5/src/PaxHeaders/writew90eig.f900000644000000000000000000000013214760372377014740 xustar0030 mtime=1740764415.384364689 30 atime=1740764414.347359305 30 ctime=1740764415.384364689 elk-10.4.5/src/writew90eig.f900000644002504400250440000000141714760372377017465 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin ! and Lars Nordstrom. This file is distributed under the terms of the GNU ! General Public License. See the file COPYING for license details. subroutine writew90eig use modmain use modw90 implicit none ! local variables integer ik,jk,ist,i real(8) t1 character(256) fname fname=trim(seedname)//'.eig' open(50,file=trim(fname),action='WRITE',form='FORMATTED') ! loop over non-reduced k-points do ik=1,nkptnr ! equivalent reduced k-point jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik)) do i=1,num_bands ist=idxw90(i) t1=evalsv(ist,jk)-efermi write(50,'(2I6,G18.10)') i,ik,t1*ha_ev end do end do close(50) write(*,*) write(*,'("Info(writew90eig): created file ",A)') trim(fname) end subroutine elk-10.4.5/src/PaxHeaders/setupw90.f900000644000000000000000000000013214760372377014261 xustar0030 mtime=1740764415.385364694 30 atime=1740764414.349359315 30 ctime=1740764415.385364694 elk-10.4.5/src/setupw90.f900000644002504400250440000000355714760372377017015 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin ! and Lars Nordstrom. This file is distributed under the terms of the GNU ! General Public License. See the file COPYING for license details. subroutine setupw90 use modmain use modw90 implicit none ! local variables integer is,ia,ias real(8) real_lattice(3,3),recip_lattice(3,3) ! allocatable arrays integer, allocatable :: proj_l(:),proj_m(:),proj_radial(:),proj_s(:) integer, allocatable :: exclude_bands(:) real(8), allocatable :: atoms_cart(:,:),proj_site(:,:) real(8), allocatable :: proj_z(:,:),proj_x(:,:) real(8), allocatable :: proj_zona(:),proj_s_qaxis(:,:) character(256), allocatable :: atom_symbols(:) ! allocate global arrays if (allocated(nnlist)) deallocate(nnlist) allocate(nnlist(nkptnr,num_nnmax)) if (allocated(nncell)) deallocate(nncell) allocate(nncell(3,nkptnr,num_nnmax)) ! allocate local arrays allocate(proj_l(num_bands),proj_m(num_bands)) allocate(proj_radial(num_bands),proj_s(num_bands)) allocate(exclude_bands(num_bands)) allocate(atoms_cart(3,natmtot),proj_site(3,num_bands)) allocate(proj_z(3,num_bands),proj_x(3,num_bands)) allocate(proj_zona(num_bands),proj_s_qaxis(3,num_bands)) allocate(atom_symbols(natmtot)) real_lattice=br_ang*transpose(avec) recip_lattice=(1.d0/br_ang)*transpose(bvec) do ias=1,natmtot is=idxis(ias) ia=idxia(ias) atom_symbols(ias)=trim(spsymb(is)) atoms_cart(:,ias)=br_ang*atposc(:,ia,is) end do call wannier_setup(seedname,ngridk,nkptnr,real_lattice,recip_lattice,vkl, & num_bands,natmtot,atom_symbols,atoms_cart,.false.,spinpol,nntot,nnlist, & nncell,num_bands,num_wann,proj_site,proj_l,proj_m,proj_radial,proj_z,proj_x, & proj_zona,exclude_bands,proj_s,proj_s_qaxis) deallocate(proj_l,proj_m) deallocate(proj_radial,proj_s,exclude_bands) deallocate(atoms_cart,proj_site,proj_z,proj_x) deallocate(proj_zona,proj_s_qaxis,atom_symbols) end subroutine elk-10.4.5/src/PaxHeaders/writew90mmn.f900000644000000000000000000000013214760372377014763 xustar0030 mtime=1740764415.386364699 30 atime=1740764414.350359321 30 ctime=1740764415.386364699 elk-10.4.5/src/writew90mmn.f900000644002504400250440000000501114760372377017502 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin ! and Lars Nordstrom. This file is distributed under the terms of the GNU ! General Public License. See the file COPYING for license details. subroutine writew90mmn use modmain use modw90 implicit none ! local variables integer ik,jk,ist,jst,i integer ngp(nspnfv),ngpq(nspnfv) real(8) vl(3),vc(3),q,vkql(3) character(256) fname ! automatic arrays complex(8) ylmq(lmmaxo),sfacq(natmtot) ! allocatable arrays integer, allocatable :: igpig(:,:),igpqig(:,:) real(8), allocatable :: jlqr(:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfir(:,:,:) complex(8), allocatable :: wfmtq(:,:,:,:),wfgpq(:,:,:) complex(8), allocatable :: expqmt(:,:),oq(:,:) ! allocate local arrays allocate(igpig(ngkmax,nspnfv),igpqig(ngkmax,nspnfv)) allocate(jlqr(njcmax,nspecies)) allocate(wfmt(npcmtmax,natmtot,nspinor,num_bands)) allocate(wfir(ngtc,nspinor,num_bands)) allocate(wfmtq(npcmtmax,natmtot,nspinor,num_bands)) allocate(wfgpq(ngkmax,nspinor,num_bands)) allocate(expqmt(npcmtmax,natmtot)) allocate(oq(num_bands,num_bands)) fname=trim(seedname)//'.mmn' open(50,file=trim(fname),action='WRITE',form='FORMATTED') write(50,'("Generated by Elk version ",I0,".",I0,".",I0)') version write(50,'(3I8)') num_bands,nkptnr,nntot do ik=1,nkptnr call genwfsvp(.false.,.false.,num_bands,idxw90,ngdgc,igfc,vkl(:,ik),ngp, & igpig,wfmt,ngtc,wfir) do i=1,nntot jk=nnlist(ik,i) ! q-vector in lattice coordinates vl(:)=dble(nncell(:,ik,i))+vkl(:,jk)-vkl(:,ik) ! q-vector in Cartesian coordinates call r3mv(bvec,vl,vc) ! q-vector length q=sqrt(vc(1)**2+vc(2)**2+vc(3)**2) ! generate phase factor function exp(iq.r) in the muffin-tins call genjlgpr(1,q,jlqr) call genylmv(.true.,lmaxo,vc,ylmq) call gensfacgp(1,vc,1,sfacq) call genexpmt(1,jlqr,ylmq,1,sfacq,expqmt) ! k+q-vector in lattice coordinates vkql(:)=vkl(:,ik)+vl(:) ! generate the wavefunctions at k+q call genwfsvp(.false.,.true.,num_bands,idxw90,ngdgc,igfc,vkql,ngpq,igpqig, & wfmtq,ngkmax,wfgpq) ! determine the overlap matrix call genolpq(num_bands,expqmt,ngpq,igpqig,wfmt,wfir,wfmtq,wfgpq,oq) ! write overlap matrix to file write(50,'(5I8)') ik,jk,nncell(:,ik,i) do jst=1,num_bands do ist=1,num_bands write(50,'(2G18.10)') dble(oq(jst,ist)),-aimag(oq(jst,ist)) end do end do end do end do close(50) write(*,*) write(*,'("Info(writew90mmn): created file ",A)') trim(fname) deallocate(igpig,igpqig,jlqr) deallocate(wfmt,wfir,wfmtq,wfgpq) deallocate(expqmt,oq) end subroutine elk-10.4.5/src/PaxHeaders/writew90spn.f900000644000000000000000000000013214760372377014774 xustar0030 mtime=1740764415.387364704 30 atime=1740764414.352359331 30 ctime=1740764415.387364704 elk-10.4.5/src/writew90spn.f900000644002504400250440000000247514760372377017526 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin ! and Lars Nordstrom. This file is distributed under the terms of the GNU ! General Public License. See the file COPYING for license details. subroutine writew90spn use modmain use modw90 implicit none ! local variables integer ik,ist,jst,i,j complex(8) z1 character(256) fname ! allocatable arrays complex(8), allocatable :: evecsv(:,:),smat(:,:,:,:) if (.not.spinpol) return fname=trim(seedname)//'.spn' open(50,file=trim(fname),action='WRITE',form='FORMATTED') write(50,'("Generated by Elk version ",I0,".",I0,".",I0)') version write(50,'(3I8)') num_bands,nkptnr allocate(evecsv(nstsv,nstsv),smat(nstsv,nstsv,2,2)) do ik=1,nkptnr ! generate the spin operator matrix elements ! (note that this is *not* a density matrix) call getevecsv(filext,0,vkl(:,ik),evecsv) call gensmatk(evecsv,smat) do j=1,num_bands jst=idxw90(j) do i=1,j ist=idxw90(i) z1=smat(ist,jst,1,2)+smat(ist,jst,2,1) write(50,'(2G18.10)') z1 z1=smat(ist,jst,1,2)-smat(ist,jst,2,1) z1=zmi*z1 write(50,'(2G18.10)') z1 z1=smat(ist,jst,1,1)-smat(ist,jst,2,2) write(50,'(2G18.10)') z1 end do end do end do deallocate(evecsv,smat) close(50) write(*,*) write(*,'("Info(writew90spn): created file ",A)') trim(fname) end subroutine elk-10.4.5/src/PaxHeaders/writew90amn.f900000644000000000000000000000013214760372377014747 xustar0030 mtime=1740764415.389364715 30 atime=1740764414.354359342 30 ctime=1740764415.389364715 elk-10.4.5/src/writew90amn.f900000644002504400250440000000142614760372377017474 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writew90amn use modmain use modw90 use modrandom implicit none ! local variables integer ik,ist,i real(8) a,b character(256) fname fname=trim(seedname)//'.amn' open(50,file=trim(fname),action='WRITE',form='FORMATTED') write(50,'("Generated by Elk version ",I0,".",I0,".",I0)') version write(50,'(3I6)') num_bands,nkptnr,num_wann do ik=1,nkptnr do i=1,num_wann do ist=1,num_bands a=0.5d0-randomu() b=0.5d0-randomu() write(50,'(3I8,2G18.10)') ist,i,ik,a,b end do end do end do close(50) write(*,*) write(*,'("Info(writew90amn): created file ",A)') trim(fname) end subroutine elk-10.4.5/src/PaxHeaders/writew90unk.f900000644000000000000000000000013014760372377014767 xustar0029 mtime=1740764415.39036472 30 atime=1740764414.356359352 29 ctime=1740764415.39036472 elk-10.4.5/src/writew90unk.f900000644002504400250440000000715114760372377017517 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writew90unk use modmain use modw90 use modomp implicit none ! local variables integer ispn,ik,ist,nthd integer is,ias,nrc,nrci,npc integer np,ngp,iu,i real(8) vc(3),kc character(256) fname ! automatic arrays complex(8) ylmk(lmmaxo),sfack(natmtot) ! allocatable arrays integer, allocatable :: igpig(:,:) real(8), allocatable :: vpl(:,:),jlkr(:,:) real(8), allocatable :: wfmta(:,:),wfmtb(:,:) real(8), allocatable :: wfira(:),wfirb(:) real(8), allocatable :: wfa(:,:,:),wfb(:,:,:) complex(8), allocatable :: wfmt(:,:,:,:),wfir(:,:,:),expmt(:,:) ! total number of plot points np=np3d(1)*np3d(2)*np3d(3) ! generate the 3D plotting points allocate(vpl(3,np)) call plotpt3d(vpl) ! parallel loop over non-reduced k-points call holdthd(nkptnr,nthd) !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(igpig,jlkr,wfmta,wfmtb) & !$OMP PRIVATE(wfira,wfirb,wfa,wfb) & !$OMP PRIVATE(wfmt,wfir,ylmk,sfack,expmt) & !$OMP PRIVATE(ngp,vc,kc,ist,ispn,ias,is) & !$OMP PRIVATE(nrc,nrci,npc,fname,iu,i) & !$OMP NUM_THREADS(nthd) allocate(igpig(ngkmax,nspnfv)) allocate(jlkr(njcmax,nspecies)) allocate(wfmta(npmtmax,natmtot),wfmtb(npmtmax,natmtot)) allocate(wfira(ngtot),wfirb(ngtot)) allocate(wfa(np,nspinor,num_bands),wfb(np,nspinor,num_bands)) allocate(wfmt(npcmtmax,natmtot,nspinor,num_bands)) allocate(wfir(ngtot,nspinor,num_bands)) allocate(expmt(npcmtmax,natmtot)) !$OMP DO SCHEDULE(DYNAMIC) do ik=1,nkptnr !$OMP CRITICAL(writew90unk_) write(*,'("Info(writew90unk): ",I6," of ",I6," k-points")') ik,nkptnr !$OMP END CRITICAL(writew90unk_) ! generate the second-variational wavefunctions call genwfsvp(.false.,.false.,num_bands,idxw90,ngridg,igfft,vkl(:,ik),ngp, & igpig,wfmt,ngtot,wfir) ! generate the phase factor function exp(-ik.r) in the muffin-tins vc(:)=-vkc(:,ik) kc=sqrt(vc(1)**2+vc(2)**2+vc(3)**2) call genjlgpr(1,kc,jlkr) call genylmv(.true.,lmaxo,vc,ylmk) call gensfacgp(1,vc,1,sfack) call genexpmt(1,jlkr,ylmk,1,sfack,expmt) ! split the wavefunctions into real and imaginary parts do ist=1,num_bands do ispn=1,nspinor do ias=1,natmtot is=idxis(ias) nrc=nrcmt(is) nrci=nrcmti(is) npc=npcmt(is) ! remove the explicit phase exp(ik.r) from the muffin-tin wavefunction wfmt(1:npc,ias,ispn,ist)=wfmt(1:npc,ias,ispn,ist)*expmt(1:npc,ias) wfmta(1:npc,ias)=dble(wfmt(1:npc,ias,ispn,ist)) call rfshtip(nrc,nrci,wfmta(:,ias)) wfmtb(1:npc,ias)=aimag(wfmt(1:npc,ias,ispn,ist)) call rfshtip(nrc,nrci,wfmtb(:,ias)) end do call rfmtctof(wfmta) call rfmtctof(wfmtb) wfira(:)=dble(wfir(:,ispn,ist)) wfirb(:)=aimag(wfir(:,ispn,ist)) ! generate the wavefunctions on a regular grid call rfplot(np,vpl,wfmta,wfira,wfa(:,ispn,ist)) call rfplot(np,vpl,wfmtb,wfirb,wfb(:,ispn,ist)) end do end do if (spinpol) then write(fname,'("UNK",I5.5,".NC")') ik else write(fname,'("UNK",I5.5,".1")') ik end if open(newunit=iu,file=trim(fname),form='UNFORMATTED',action='WRITE') write(iu) np3d(1),np3d(2),np3d(3),ik,num_bands do ist=1,num_bands write(iu) (cmplx(wfa(i,1,ist),wfb(i,1,ist),8),i=1,np) if (spinpol) then write(iu) (cmplx(wfa(i,2,ist),wfb(i,2,ist),8),i=1,np) end if end do close(iu) end do !$OMP END DO deallocate(igpig,jlkr) deallocate(wfmta,wfmtb,wfira,wfirb) deallocate(wfa,wfb,wfmt,wfir,expmt) !$OMP END PARALLEL call freethd(nthd) write(*,*) write(*,'("Info(writew90unk): created the UNKkkkkk.s files")') deallocate(vpl) end subroutine elk-10.4.5/src/PaxHeaders/dmatuv.f900000644000000000000000000000013214760372377014061 xustar0030 mtime=1740764415.391364725 30 atime=1740764414.358359362 30 ctime=1740764415.391364725 elk-10.4.5/src/dmatuv.f900000644002504400250440000000157614760372377016614 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine dmatuv(n,ef,e,u,v,dvv,duv,vn) use modmain implicit none ! arguments integer, intent(in) :: n real(8), intent(in) :: ef,e(n) complex(8), intent(in) :: u(n,n),v(n,n) complex(8), intent(out) :: dvv(n,n),duv(n,n) real(8), intent(out) :: vn(n) ! local variables integer i ! external functions real(8), external :: dznrm2 ! normal fermionic density matrix VV† call zgemm('N','C',n,n,n,(1.d0,0.d0),v,n,v,n,(0.d0,0.d0),dvv,n) do i=1,n ! store the V-norm vn(i)=dznrm2(n,v(:,i),1)**2 ! subtract unperturbed density matrix if (e(i) <= ef) dvv(i,i)=dvv(i,i)-1.d0 end do ! anomalous density matrix UV† call zgemm('N','C',n,n,n,(1.d0,0.d0),u,n,v,n,(0.d0,0.d0),duv,n) end subroutine elk-10.4.5/src/PaxHeaders/dmatwx.f900000644000000000000000000000013014760372377014063 xustar0029 mtime=1740764415.39236473 30 atime=1740764414.360359373 29 ctime=1740764415.39236473 elk-10.4.5/src/dmatwx.f900000644002504400250440000000135214760372377016610 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine dmatwx(n,w,x,dxx,dwx,xn) implicit none ! arguments integer, intent(in) :: n complex(8), intent(in) :: w(n,n),x(n,n) complex(8), intent(out) :: dxx(n,n),dwx(n,n) real(8), intent(out) :: xn(n) ! local variables integer i real(8), external :: dznrm2 ! normal bosonic density matrix XX† call zgemm('N','C',n,n,n,(1.d0,0.d0),x,n,x,n,(0.d0,0.d0),dxx,n) ! store the X-norm do i=1,n xn(i)=dznrm2(n,x(:,i),1)**2 end do ! anomalous density matrix -WX† call zgemm('N','C',n,n,n,(-1.d0,0.d0),w,n,x,n,(0.d0,0.d0),dwx,n) end subroutine elk-10.4.5/src/PaxHeaders/eveqnuv.f900000644000000000000000000000013214760372377014252 xustar0030 mtime=1740764415.393364736 30 atime=1740764414.362359383 30 ctime=1740764415.393364736 elk-10.4.5/src/eveqnuv.f900000644002504400250440000000167614760372377017006 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine eveqnuv(n,au,bv,w) implicit none ! arguments integer, intent(in) :: n complex(8), intent(inout) :: au(n,n),bv(n,n) real(8), intent(out) :: w(n) ! local variables integer n2,i,j ! allocatable arrays real(8), allocatable :: w2(:) complex(8), allocatable :: h(:,:) n2=2*n ! setup the fermionic Bogoliubov Hamiltonian allocate(w2(n2),h(n2,n2)) do j=1,n do i=1,j h(i,j)=au(i,j) h(n+i,n+j)=-au(i,j) end do end do do j=1,n do i=1,n h(i,n+j)=bv(i,j) end do end do ! find the eigenvalues and eigenvectors call eveqnzh(n2,n2,h,w2) ! copy to output arrays do i=1,n ! choose the positive eigenvalues j=n+i w(i)=w2(j) call zcopy(n,h(1,j),1,au(1,i),1) call zcopy(n,h(n+1,j),1,bv(1,i),1) end do deallocate(w2,h) end subroutine elk-10.4.5/src/PaxHeaders/eveqnwxy.f900000644000000000000000000000013214760372377014447 xustar0030 mtime=1740764415.394364741 30 atime=1740764414.363359388 30 ctime=1740764415.394364741 elk-10.4.5/src/eveqnwxy.f900000644002504400250440000000307314760372377017174 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine eveqnwxy(n,p,dw,ex,fy,w) implicit none ! arguments integer, intent(in) :: n,p complex(8), intent(inout) :: dw(n,n),ex(n,n),fy(n) real(8), intent(out) :: w(n) ! local variables integer n2,i,j real(8) t1,t2 ! allocatable arrays integer, allocatable :: idx(:) real(8), allocatable :: r(:) complex(8), allocatable :: w2(:),h(:,:) complex(8), allocatable :: x(:),a(:,:) ! external functions real(8), external :: dznrm2 n2=2*n ! setup the bosonic Bogoliubov Hamiltonian allocate(w2(n2),h(n2,n2)) do j=1,n do i=1,n h(i,j)=dw(i,j) h(n+i,n+j)=-dw(i,j) h(i,n+j)=-ex(i,j) h(n+i,j)=ex(i,j) end do end do ! find the eigenvalues and right eigenvectors call eveqnzg(n2,n2,h,w2) ! select the eigenpairs corresponding to W†W - X†X = I allocate(idx(n2),r(n2)) do j=1,n2 t1=dznrm2(n,h(1,j),1)**2 t2=dznrm2(n,h(n+1,j),1)**2 r(j)=t1-t2 end do call sortidx(n2,r,idx) ! pseudo-normalise the eigenvectors and store in output arrays do i=1,n j=idx(n+i) t1=abs(r(j))+1.d-8 t1=(1.d0-(1.d0-t1)**p)/sqrt(t1) w(i)=dble(w2(j)) dw(1:n,i)=t1*h(1:n,j) ex(1:n,i)=t1*h(n+1:n2,j) end do deallocate(idx,r,w2,h) ! solve for the vector y allocate(x(n),a(n,n)) a(:,:)=dw(:,:)-ex(:,:) x(:)=fy(:) call zgemv('T',n,n,(1.d0,0.d0),a,n,x,1,(0.d0,0.d0),fy,1) do i=1,n if (w(i) > 1.d-6) then fy(i)=fy(i)/w(i) else fy(i)=0.d0 end if end do deallocate(x,a) end subroutine elk-10.4.5/src/PaxHeaders/writeevaluv.f900000644000000000000000000000013214760372377015136 xustar0030 mtime=1740764415.395364746 30 atime=1740764414.365359399 30 ctime=1740764415.395364746 elk-10.4.5/src/writeevaluv.f900000644002504400250440000000137014760372377017661 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine writeevaluv use modmain use modbog implicit none ! local variables integer ik,ist real(8) e ! write out the fermionic eigenvalues open(50,file='EIGVALUV.OUT',form='FORMATTED',action='WRITE') write(50,'(I6," : nkpt")') nkpt write(50,'(I6," : nstsv")') nstsv do ik=1,nkpt write(50,*) write(50,'(I6,3G18.10," : k-point, vkl")') ik,vkl(:,ik) write(50,'(" (state, eigenvalue, V-norm below)")') do ist=1,nstsv e=evaluv(ist,ik) if (vnorm(ist,ik) > 0.5d0) e=-e write(50,'(I6,2G18.10)') ist,e,vnorm(ist,ik) end do write(50,*) end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/occupyuv.f900000644000000000000000000000013214760372377014436 xustar0030 mtime=1740764415.397364756 30 atime=1740764414.367359409 30 ctime=1740764415.397364756 elk-10.4.5/src/occupyuv.f900000644002504400250440000000305714760372377017165 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine occupyuv use modmain use modbog use modmpi implicit none integer ik,ist real(8) chg,w,vn real(8) e0,e1,e,t1 ! determine the total charge and fermionic anomalous correlation entropy chg=0.d0 face=0.d0 do ik=1,nkpt w=wkpt(ik) do ist=1,nstsv vn=vnorm(ist,ik) chg=chg+w*vn if ((vn > 0.d0).and.(vn < 1.d0)) then face=face+w*(vn*log(vn)+(1.d0-vn)*log(1.d0-vn)) end if end do end do chg=occmax*chg face=-occmax*face ! adjust the Fermi energy efermi=efermi+tauefm*(chgval-chg) if (mp_mpi) then if (abs(chg-chgval) > epschg) then write(*,*) write(*,'("Warning(occupyuv): incorrect charge : ",2G18.10)') chg,chgval end if end if ! estimate the indirect band gap e0=-1.d8 e1=1.d8 ikgap(1)=1 ikgap(2)=1 do ist=1,nstsv do ik=1,nkpt e=evaluv(ist,ik) if (vnorm(ist,ik) > 0.5d0) e=-e if (e <= 0.d0) then if (e > e0) then e0=e ikgap(1)=ik end if else if (e < e1) then e1=e ikgap(2)=ik end if end if end do end do bandgap(1)=e1-e0 ! estimate the direct band gap e=1.d8 ikgap(3)=1 do ik=1,nkpt e0=-1.d8 e1=1.d8 do ist=1,nstsv t1=evaluv(ist,ik) if (vnorm(ist,ik) > 0.5d0) t1=-t1 if (t1 <= 0.d0) then if (t1 > e0) e0=t1 else if (t1 < e1) e1=t1 end if end do t1=e1-e0 if (t1 < e) then e=t1 ikgap(3)=ik end if end do bandgap(2)=e end subroutine elk-10.4.5/src/PaxHeaders/putevaluv.f900000644000000000000000000000013214760372377014614 xustar0030 mtime=1740764415.397364756 30 atime=1740764414.369359419 30 ctime=1740764415.397364756 elk-10.4.5/src/putevaluv.f900000644002504400250440000000113114760372377017332 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevaluv(ik,evaluvp) use modmain implicit none ! arguments integer, intent(in) :: ik real(8), intent(in) :: evaluvp(nstsv) ! local variables integer recl ! find the record length inquire(iolength=recl) vkl(:,ik),nstsv,evaluvp !$OMP CRITICAL(u320) open(320,file='EVALUV.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(320,rec=ik) vkl(:,ik),nstsv,evaluvp close(320) !$OMP END CRITICAL(u320) end subroutine elk-10.4.5/src/PaxHeaders/getevaluv.f900000644000000000000000000000013114760372377014562 xustar0030 mtime=1740764415.399364767 29 atime=1740764414.37135943 30 ctime=1740764415.399364767 elk-10.4.5/src/getevaluv.f900000644002504400250440000000216314760372377017307 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getevaluv(ik,evaluvp) use modmain implicit none ! arguments integer, intent(in) :: ik real(8), intent(out) :: evaluvp(nstsv) ! local variables integer recl,nstsv_ real(8) vkl_(3),t1 ! find the record length inquire(iolength=recl) vkl_,nstsv_,evaluvp !$OMP CRITICAL(u320) open(320,file='EVALUV.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(320,rec=ik) vkl_,nstsv_,evaluvp close(320) !$OMP END CRITICAL(u320) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevaluv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVALUV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getevaluv): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" EVALUV.OUT : ",I8)') nstsv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/putevecuv.f900000644000000000000000000000013114760372377014606 xustar0030 mtime=1740764415.400364772 29 atime=1740764414.37335944 30 ctime=1740764415.400364772 elk-10.4.5/src/putevecuv.f900000644002504400250440000000117714760372377017337 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine putevecuv(ik,evecu,evecv) use modmain implicit none ! arguments integer, intent(in) :: ik complex(8), intent(in) :: evecu(nstsv,nstsv),evecv(nstsv,nstsv) ! local variables integer recl ! find the record length inquire(iolength=recl) vkl(:,ik),nstsv,evecu,evecv !$OMP CRITICAL(u322) open(322,file='EVECUV.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(322,rec=ik) vkl(:,ik),nstsv,evecu,evecv close(322) !$OMP END CRITICAL(u322) end subroutine elk-10.4.5/src/PaxHeaders/getevecuv.f900000644000000000000000000000013214760372377014556 xustar0030 mtime=1740764415.401364777 30 atime=1740764414.374359445 30 ctime=1740764415.401364777 elk-10.4.5/src/getevecuv.f900000644002504400250440000000247314760372377017306 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2019 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine getevecuv(ikp,vpl,u,v) use modmain implicit none ! arguments integer, intent(in) :: ikp real(8), intent(in) :: vpl(3) complex(8), intent(out) :: u(nstsv,nstsv),v(nstsv,nstsv) ! local variables integer isym,ik integer recl,nstsv_ real(8) vkl_(3),t1 if (ikp > 0) then ik=ikp else ! find the equivalent k-point number and symmetry which rotates vkl to vpl call findkpt(vpl,isym,ik) end if ! find the record length inquire(iolength=recl) vkl_,nstsv_,u,v !$OMP CRITICAL(u322) open(322,file='EVECUV.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(322,rec=ik) vkl_,nstsv_,u,v close(322) !$OMP END CRITICAL(u322) t1=abs(vkl(1,ik)-vkl_(1))+abs(vkl(2,ik)-vkl_(2))+abs(vkl(3,ik)-vkl_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevecuv): differing vectors for k-point ",I8)') ik write(*,'(" current : ",3G18.10)') vkl(:,ik) write(*,'(" EVECUV.OUT : ",3G18.10)') vkl_ write(*,*) stop end if if (nstsv /= nstsv_) then write(*,*) write(*,'("Error(getevecuv): differing nstsv for k-point ",I8)') ik write(*,'(" current : ",I8)') nstsv write(*,'(" EVECUV.OUT : ",I8)') nstsv_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/putevecwxy.f900000644000000000000000000000013214760372377015004 xustar0030 mtime=1740764415.402364782 30 atime=1740764414.376359456 30 ctime=1740764415.402364782 elk-10.4.5/src/putevecwxy.f900000644002504400250440000000122614760372377017527 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine putevecwxy(iq,w,x,y) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq complex(8), intent(in) :: w(nbph,nbph),x(nbph,nbph),y(nbph) ! local variables integer recl ! find the record length inquire(iolength=recl) vql(:,iq),nbph,w,x,y !$OMP CRITICAL(u332) open(332,file='EVECWXY.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(332,rec=iq) vql(:,iq),nbph,w,x,y close(332) !$OMP END CRITICAL(u332) end subroutine elk-10.4.5/src/PaxHeaders/getevecwxy.f900000644000000000000000000000013214760372377014753 xustar0030 mtime=1740764415.403364787 30 atime=1740764414.378359466 30 ctime=1740764415.403364787 elk-10.4.5/src/getevecwxy.f900000644002504400250440000000226014760372377017475 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine getevecwxy(iq,w,x,y) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq complex(8), intent(out) :: w(nbph,nbph),x(nbph,nbph),y(nbph) ! local variables integer recl,nbph_ real(8) vql_(3),t1 ! find the record length inquire(iolength=recl) vql_,nbph_,w,x,y !$OMP CRITICAL(u332) open(332,file='EVECWXY.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(332,rec=iq) vql_,nbph_,w,x,y close(332) !$OMP END CRITICAL(u332) t1=abs(vql(1,iq)-vql_(1))+abs(vql(2,iq)-vql_(2))+abs(vql(3,iq)-vql_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevecwxy): differing vectors for q-point ",I8)') iq write(*,'(" current : ",3G18.10)') vql(:,iq) write(*,'(" EVECWXY.OUT : ",3G18.10)') vql_ write(*,*) stop end if if (nbph /= nbph_) then write(*,*) write(*,'("Error(getevecwxy): differing nbph for q-point ",I8)') iq write(*,'(" current : ",I8)') nbph write(*,'(" EVECWXY.OUT : ",I8)') nbph_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/putevalwx.f900000644000000000000000000000013214760372377014620 xustar0030 mtime=1740764415.404364793 30 atime=1740764414.380359476 30 ctime=1740764415.404364793 elk-10.4.5/src/putevalwx.f900000644002504400250440000000120314760372377017336 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine putevalwx(iq,evalwxp) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq real(8), intent(in) :: evalwxp(nbph) ! local variables integer recl ! find the record length inquire(iolength=recl) vql(:,iq),nbph,evalwxp !$OMP CRITICAL(u330) open(330,file='EVALWX.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) write(330,rec=iq) vql(:,iq),nbph,evalwxp close(330) !$OMP END CRITICAL(u330) end subroutine elk-10.4.5/src/PaxHeaders/getevalwx.f900000644000000000000000000000013214760372377014567 xustar0030 mtime=1740764415.405364798 30 atime=1740764414.381359482 30 ctime=1740764415.405364798 elk-10.4.5/src/getevalwx.f900000644002504400250440000000222714760372377017314 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2020 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine getevalwx(iq,evalwxp) use modmain use modphonon implicit none ! arguments integer, intent(in) :: iq real(8), intent(out) :: evalwxp(nbph) ! local variables integer recl,nbph_ real(8) vql_(3),t1 ! find the record length inquire(iolength=recl) vql_,nbph_,evalwxp !$OMP CRITICAL(u330) open(330,file='EVALWX.OUT',form='UNFORMATTED',access='DIRECT',recl=recl) read(330,rec=iq) vql_,nbph_,evalwxp close(330) !$OMP END CRITICAL(u330) t1=abs(vql(1,iq)-vql_(1))+abs(vql(2,iq)-vql_(2))+abs(vql(3,iq)-vql_(3)) if (t1 > epslat) then write(*,*) write(*,'("Error(getevalwx): differing vectors for q-point ",I8)') iq write(*,'(" current : ",3G18.10)') vql(:,iq) write(*,'(" EVALWX.OUT : ",3G18.10)') vql_ write(*,*) stop end if if (nbph /= nbph_) then write(*,*) write(*,'("Error(getevalwx): differing nbph for q-point ",I8)') iq write(*,'(" current : ",I8)') nbph write(*,'(" EVALWX.OUT : ",I8)') nbph_ write(*,*) stop end if end subroutine elk-10.4.5/src/PaxHeaders/aceplot.f900000644000000000000000000000013214760372377014210 xustar0030 mtime=1740764415.406364803 30 atime=1740764414.383359492 30 ctime=1740764415.406364803 elk-10.4.5/src/aceplot.f900000644002504400250440000000367614760372377016746 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine aceplot use modmain use modphonon use modbog implicit none ! local variables integer ik,jk,iq,jq integer i1,i2,i3,ist,i real(8) ace,vn,xn ! initialise universal variables call init0 call init1 call init2 call initeph !----------------------------------------------------------! ! plot the fermionic anomalous correlation entropy ! !----------------------------------------------------------! open(50,file='FACE3D.OUT',form='FORMATTED',action='WRITE') write(50,'(3I6," : grid size")') ngridk(:) do i3=0,ngridk(3)-1 do i2=0,ngridk(2)-1 do i1=0,ngridk(1)-1 ik=ivkiknr(i1,i2,i3) jk=ivkik(i1,i2,i3) ace=0.d0 do ist=1,nstsv vn=vnorm(ist,jk) if ((vn > 0.d0).and.(vn < 1.d0)) then ace=ace+vn*log(vn)+(1.d0-vn)*log(1.d0-vn) end if end do ace=-occmax*ace write(50,'(4G18.10)') vkc(:,ik),ace end do end do end do close(50) !--------------------------------------------------------! ! plot the bosonic anomalous correlation entropy ! !--------------------------------------------------------! open(50,file='BACE3D.OUT',form='FORMATTED',action='WRITE') write(50,'(3I6," : grid size")') ngridq(:) do i3=0,ngridq(3)-1 do i2=0,ngridq(2)-1 do i1=0,ngridq(1)-1 iq=ivqiqnr(i1,i2,i3) jq=ivqiq(i1,i2,i3) ace=0.d0 do i=1,nbph xn=xnorm(i,jq) if (xn > 0.d0) then ace=ace+xn*log(xn)-(1.d0+xn)*log(1.d0+xn) end if end do ace=-ace write(50,'(4G18.10)') vqc(:,iq),ace end do end do end do close(50) write(*,*) write(*,'("Info(aceplot):")') write(*,'(" 3D fermionic anomalous correlation entropy written to FACE3D.OUT")') write(*,'(" 3D bosonic anomalous correlation entropy written to BACE3D.OUT")') end subroutine elk-10.4.5/src/PaxHeaders/writeevalwx.f900000644000000000000000000000013214760372377015142 xustar0030 mtime=1740764415.408364814 30 atime=1740764414.385359502 30 ctime=1740764415.408364814 elk-10.4.5/src/writeevalwx.f900000644002504400250440000000133214760372377017663 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2021 Chung-Yu Wang, J. K. Dewhurst, S. Sharma and ! E. K. U. Gross. This file is distributed under the terms of the GNU General ! Public License. See the file COPYING for license details. subroutine writeevalwx use modmain use modphonon use modbog implicit none ! local variables integer iq,i ! write out the bosonic eigenvalues open(50,file='EIGVALWX.OUT',form='FORMATTED',action='WRITE') write(50,'(I6," : nqpt")') nqpt write(50,'(I6," : nbph")') nbph do iq=1,nqpt write(50,*) write(50,'(I6,3G18.10," : q-point, vql")') iq,vql(:,iq) write(50,'(" (phonon branch, eigenvalue, X-norm below)")') do i=1,nbph write(50,'(I6,2G18.10)') i,evalwx(i,iq),xnorm(i,iq) end do end do close(50) end subroutine elk-10.4.5/src/PaxHeaders/tdhfc.f900000644000000000000000000000013214760372377013651 xustar0030 mtime=1740764415.409364819 30 atime=1740764414.386359508 30 ctime=1740764415.409364819 elk-10.4.5/src/tdhfc.f900000644002504400250440000000105514760372377016374 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine tdhfc use modmain use modtdhfc implicit none ! initialise global variables call init0 call init1 call readstate call genvsig call gencore call linengy call genapwlofr call gensocfr ! read the eigenvalues and occupation numbers from file call readevalsv call readoccsv ! find the number of and index to the states within the energy window call genidxthc end subroutine elk-10.4.5/src/PaxHeaders/genidxthc.f900000644000000000000000000000013214760372377014536 xustar0030 mtime=1740764415.410364824 30 atime=1740764414.388359518 30 ctime=1740764415.410364824 elk-10.4.5/src/genidxthc.f900000644002504400250440000000200614760372377017256 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2024 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine genidxthc use modmain use modtdhfc implicit none ! local variables integer ik,nst,nmax,ist ! determine the maximum number of states within energy window over all k-points nmax=0 do ik=1,nkpt nst=0 do ist=1,nstsv if (abs(evalsv(ist,ik)-efermi) < ecutthc) nst=nst+1 end do nmax=max(nmax,nst) end do if (nmax == 0) then write(*,*) write(*,'("Error(genidxthc): no states within energy window ecutthc")') write(*,*) stop end if ! allocate global arrays if (allocated(nstthc)) deallocate(nstthc) allocate(nstthc(nkpt)) if (allocated(idxthc)) deallocate(idxthc) allocate(idxthc(nmax,nkpt)) ! determine the number of and index to used states do ik=1,nkpt nst=0 do ist=1,nstsv if (abs(evalsv(ist,ik)-efermi) < ecutthc) then nst=nst+1 idxthc(nst,ik)=ist end if end do nstthc(ik)=nst end do end subroutine elk-10.4.5/src/PaxHeaders/Makefile0000644000000000000000000000013214760372376013700 xustar0030 mtime=1740764414.390359528 30 atime=1740764414.390359528 30 ctime=1740764414.390359528 elk-10.4.5/src/Makefile0000644002504400250440000003374614760372376016437 0ustar00dewhurstdewhurst00000000000000 include ../make.inc # modules SRC_modules = modmain.f90 $(SRC_MPI) modmpi.f90 modramdisk.f90 $(SRC_LIBXC) \ modxcifc.f90 modfxcifc.f90 moddftu.f90 modrdm.f90 modphonon.f90 modtest.f90 \ modrandom.f90 modpw.f90 modvars.f90 modtddft.f90 modgw.f90 modulr.f90 \ modbog.f90 modtdhfc.f90 moddelf.f90 $(SRC_OMP) modomp.f90 $(SRC_MKL) \ mkl_init.f90 $(SRC_W90S) modw90.f90 # Elk program SRC_elk = elk.f90 # main subroutines and functions SRC_main0 = \ energynn.f90 genvmatk.f90 symdmat.f90 gradzf.f90 rfirctof.f90 wfmtsv.f90 \ wfmtsv_sp.f90 genwfsv.f90 genwfsv_sp.f90 rfinp.f90 SRC_main1 = \ elnes.f90 axangsu2.f90 gradzvcln.f90 gentpmae.f90 zfcmtwr.f90 cfcmtwr.f90 \ projsbf.f90 timesec.f90 ztorfmt.f90 zfmtctof.f90 gaunt.f90 potxcmt.f90 \ sdelta_mp.f90 stheta_mp.f90 sdelta_fd.f90 stheta_fd.f90 writelsj.f90 \ eveqnzh.f90 gensmatk.f90 gensfacgp.f90 rhomag.f90 wsplintp.f90 checkmt.f90 \ reciplat.f90 gradrf.f90 gencfrm.f90 mixadapt.f90 zftrf.f90 sbessel.f90 \ gengclgq.f90 genstress.f90 force.f90 genvbmatk.f90 forcek.f90 writeepsinv.f90 \ polark.f90 zfmtinp.f90 mixbroyden.f90 grad2rfmt.f90 effmass.f90 sfacmag.f90 \ polynm.f90 epsinv.f90 rfinpc.f90 writeiad.f90 genapwfr.f90 gengclq.f90 \ addbfsm.f90 genylmv.f90 olpfv.f90 hmlfv.f90 genexpmt.f90 sphcover.f90 \ genppts.f90 eveqnzg.f90 fderiv.f90 genpmat.f90 genexpmat.f90 writeforces.f90 \ r3cross.f90 genspchi0.f90 potefield.f90 rhoinit.f90 eveqnsv.f90 roteuler.f90 \ genrmesh.f90 splint.f90 wavefcr.f90 lopzflm.f90 brzint.f90 rotdmat.f90 \ genylmg.f90 gentaucr.f90 readinput.f90 numlist.f90 hermite.f90 rvfcross.f90 \ genfspecies.f90 atpstep.f90 dmatls.f90 writeengy.f90 writechg.f90 genlofr.f90 \ rotrfmt.f90 genpmatk.f90 writeinfo.f90 mossbauer.f90 initoep.f90 i3minv.f90 \ r3mv.f90 genidxlo.f90 nuclei.f90 writeefg.f90 writeevsp.f90 gencore.f90 \ r3mtv.f90 r3minv.f90 r3frac.f90 genapwlofr.f90 gridsize.f90 symrfir.f90 \ erf.f90 geomplot.f90 ylmroty.f90 ssfext.f90 writestate.f90 sdelta_sq.f90 \ potxcir.f90 potxc.f90 rcfmtinp.f90 rhoplot.f90 occupy.f90 symveca.f90 \ jprplot.f90 geomopt.f90 eveqnss.f90 hartfock.f90 potplot.f90 \ genwfpw.f90 hmlxbse.f90 hmlxbsek.f90 hmldbse.f90 hmldbsek.f90 gradwfcr2.f90 \ oepresk.f90 addlorbcnd.f90 energy.f90 wfplot.f90 oepvcl.f90 oepvclk.f90 \ polar.f90 dbxcplot.f90 sbesseldm.f90 writehmlbse.f90 dielectric_bse.f90 \ vecplot.f90 nesting.f90 writeevbse.f90 emdplot3d.f90 emdplot2d.f90 \ emdplot1d.f90 rfhkintp.f90 writewfpw.f90 vblocal.f90 writefsm.f90 getwfpw.f90 \ plotpt1d.f90 init1.f90 init2.f90 findsymcrys.f90 plotpt3d.f90 genspecies.f90 \ fermisurfbxsf.f90 writeexpmat.f90 writekpts.f90 wfcrplot.f90 writedos.f90 \ energykncr.f90 ggamt_1.f90 ggair_1.f90 ggamt_sp_1.f90 ggair_sp_1.f90 \ ggamt_2a.f90 ggair_2a.f90 ggamt_2b.f90 ggair_2b.f90 ggamt_sp_2a.f90 \ ggair_sp_2a.f90 ggamt_sp_2b.f90 ggair_sp_2b.f90 writeemd.f90 reademd.f90 \ emdplot.f90 init3.f90 init4.f90 bfieldfsm.f90 testcheck.f90 pade.f90 \ wsplint.f90 gensocfr.f90 pades.f90 genscss.f90 rfcmtwr.f90 nonlinopt.f90 \ writelat.f90 rhocore.f90 rcfinp.f90 readspecies.f90 findband.f90 exxengy.f90 \ gentauk.f90 gradrfmt.f90 checkfsm.f90 genrlmv.f90 mae.f90 writegvecrf.f90 \ zcfmtwr.f90 olpistl.f90 hmlistl.f90 olpalo.f90 hmlalo.f90 \ olplolo.f90 hmllolo.f90 olpaa.f90 hmlaa.f90 gengclg.f90 rhomagsh.f90 \ charge.f90 moment.f90 rfint0.f90 r3mdet.f90 gencfrc.f90 checkstop.f90 \ genbs.f90 gradwf2.f90 writelinen.f90 rfmtlm.f90 putpmat.f90 getpmat.f90 \ rfmtpack.f90 zfmtpack.f90 putevalfv.f90 getevalfv.f90 wfmtfv.f90 putkmat.f90 \ getkmat.f90 putepsinv.f90 getcfgq.f90 putevalsv.f90 getevalsv.f90 \ getevecsv.f90 putevecsv.f90 genshtmat.f90 allatoms.f90 putevecfv.f90 \ getevecfv.f90 writesym.f90 putoccsv.f90 getoccsv.f90 torque.f90 findqpt.f90 \ findkpt.f90 genevfsv.f90 sdelta.f90 stheta.f90 sortidx.f90 \ symmat.f90 radnucl.f90 symrvf.f90 writeqpts.f90 rndevsv.f90 gengkvec.f90 \ mixlinear.f90 writesf.f90 gengqf.f90 genkmat.f90 genolpq.f90 genjlgprmt.f90 \ rfinterp.f90 fsmooth.f90 axangrot.f90 rotaxang.f90 wspline.f90 splined.f90 \ findswidth.f90 findsymlat.f90 writepmat.f90 genstrain.f90 symmetry.f90 \ linengy.f90 writestress.f90 eulerrot.f90 cftwfir.f90 rschrodint.f90 \ writegclq.f90 writegeom.f90 writemom.f90 gendmat.f90 curlrvf.f90 \ genzvclmt.f90 genjtot.f90 symvec.f90 checkwrite.f90 genjprk.f90 proj2d.f90 \ genidxbse.f90 symrvfir.f90 genjpr.f90 eveqnfvr.f90 gentau.f90 genjlgpr.f90 \ writestrain.f90 writefermi.f90 rfmtctof.f90 findsym.f90 zfsht.f90 rhonorm.f90 \ genvchi0.f90 cfmtconj.f90 stheta_sq.f90 sdelta_lr.f90 stheta_lr.f90 \ findsymsite.f90 genlmirep.f90 writespecies.f90 rhomagk.f90 symrvfmt.f90 \ wigner3jf.f90 genhvec.f90 ylmrot.f90 wxcplot.f90 massnucl.f90 gendmatk.f90 \ rfplot.f90 strainabg.f90 eveqnit.f90 oepmain.f90 rdirac.f90 bandstr.f90 \ sfacinit.f90 findscq.f90 plot1d.f90 plot2d.f90 plot3d.f90 init0.f90 \ readstate.f90 eveqnhf.f90 zbsht.f90 i3mtv.f90 spline.f90 gauntyry.f90 \ findnjcmax.f90 gndstate.f90 sstask.f90 fermisurf.f90 spiralsc.f90 atom.f90 \ maginit.f90 exxengyk.f90 moke.f90 hmlrad.f90 dos.f90 findprimcell.f90 \ plotpt2d.f90 sfacrho.f90 bdipole.f90 dielectric.f90 elfplot.f90 vclcore.f90 \ zfmtwr.f90 zvcldisp.f90 vecfbz.f90 lopzflmn.f90 zpotclmt.f90 readfermi.f90 \ gensdmat.f90 symrfmt.f90 sphcrd.f90 gencrm.f90 rminv.f90 rtozfmt.f90 \ genwfsvp.f90 genwfsvp_sp.f90 rdiracint.f90 rotzflm.f90 latvstep.f90 \ gradzfmt.f90 eveqnfv.f90 cfsht.f90 wfirsv.f90 wfirsv_sp.f90 \ ggamt_4.f90 ggair_4.f90 trzhmm.f90 rfmtinp.f90 findngkmax.f90 \ potks.f90 mtdmin.f90 rfcopy.f90 rhomagv.f90 eveqn.f90 genffacgp.f90 \ unitary.f90 zmdet.f90 rfmtftoc.f90 zminv.f90 symrf.f90 genvmat.f90 \ writeeval.f90 mixerifc.f90 splinew.f90 nfftifc.f90 batchdv.f90 readevalsv.f90 \ readoccsv.f90 z2mm.f90 z2mctm.f90 z2mmct.f90 zmmabu.f90 zmmab.f90 rzmmabu.f90 \ rzmmaau.f90 zmmaau.f90 moldyn.f90 gencrho.f90 cpotclmt.f90 rfmtsm.f90 \ rbshtip.f90 rfshtip.f90 zbshtip.f90 zfshtip.f90 cbsht.f90 cbshtip.f90 \ cfshtip.f90 gencvclmt.f90 zcfmtinp.f90 zcfinp.f90 ggamt_3.f90 ggair_3.f90 \ piezoelt.f90 magnetoelt.f90 rmtavrg.f90 zlrzncnv.f90 efieldmt.f90 \ energyafsp.f90 writebox.f90 factn.f90 factr.f90 factn2.f90 r3mm.f90 r3mtm.f90 \ r3mmt.f90 r3vo.f90 gcd.f90 rfint.f90 sort.f90 gengvec.f90 gengvc.f90 \ potnucl.f90 zftcf.f90 gencfun.f90 rfirftoc.f90 zfirftoc.f90 zfirctof.f90 \ hflocal.f90 match.f90 genvsig.f90 zpotcoul.f90 cpotcoul.f90 clebgor.f90 \ wigner3j.f90 zfmtftoc.f90 writeefield.f90 potcoul.f90 eveqnfvz.f90 \ rfmtint.f90 zfmtint.f90 rbsht.f90 rfsht.f90 olprad.f90 checkrst.f90 \ writegsvars.f90 trimrfg.f90 writemix.f90 readmix.f90 SRC_main = $(SRC_main0) $(SRC_main1) SRC_BOG0 = \ dmatuv.f90 dmatwx.f90 eveqnuv.f90 eveqnwxy.f90 SRC_BOG1 = \ writeevaluv.f90 occupyuv.f90 putevaluv.f90 getevaluv.f90 putevecuv.f90 \ getevecuv.f90 putevecwxy.f90 getevecwxy.f90 putevalwx.f90 getevalwx.f90 \ aceplot.f90 writeevalwx.f90 SRC_BOG = $(SRC_BOG0) $(SRC_BOG1) SRC_phonon0 = \ phdisp.f90 phdos.f90 dynqtor.f90 dynrtoq.f90 sumrule.f90 readdyn.f90 \ ephcouple.f90 alpha2f.f90 phlwidth.f90 writephn.f90 initeph.f90 dynsymapp.f90 \ dynsym.f90 dynev.f90 dynevs.f90 readbec.f90 initph.f90 SRC_phonon1 = \ olpaloq.f90 hmlaloq.f90 gendcfun.f90 dmatch.f90 dolpistl.f90 gendvsig.f90 \ drhomagsh.f90 dpotcoul.f90 dpotks.f90 dhmlistl.f90 dolpalo.f90 dhmlalo.f90 \ dhmllolo.f90 olpaaq.f90 dolpaa.f90 dhmlaa.f90 hmlaaq.f90 dengyeph.f90 \ gndsteph.f90 eveqneph.f90 hmlepha.f90 hmlephb.f90 hmlephde.f90 getephmkq.f90 \ ephdos.f90 gradrhomt.f90 doccupy.f90 dhmlrad.f90 gendwfsv.f90 dwfmtfv.f90 \ gengqvec.f90 writedvs.f90 dyntask.f90 dpotxc.f90 deveqnfv.f90 drhomagk.f90 \ gengvsmt.f90 dforce.f90 dforcek.f90 phonon.f90 mcmillan.f90 genephmat.f90 \ gengkqvec.f90 genmcph.f90 putdevecfv.f90 getdevecfv.f90 putdevecsv.f90 \ getdevecsv.f90 phononsc.f90 genscph.f90 dynfext.f90 writegamma.f90 \ readgamma.f90 writelambda.f90 eliashberg.f90 phscdvs.f90 readdvs.f90 \ readalpha2f.f90 gendsocfr.f90 bornechg.f90 bectask.f90 becfext.f90 \ putephmat.f90 getephmat.f90 readepsw0.f90 dynqnat.f90 SRC_phonon = $(SRC_phonon0) $(SRC_phonon1) SRC_ULR0 = \ writestulr.f90 potcoulu.f90 initulr.f90 rfzfftq.f90 gndstulr.f90 rhomagq.f90 \ potksu.f90 writeevalu.f90 genhmlu.f90 hdbulrk.f90 SRC_ULR1 = \ writekpa.f90 genzvmatk.f90 genzvbmatk.f90 chargeu.f90 momentu.f90 \ rhomaguk.f90 writeengyu.f90 rhocoreu.f90 writeinfou.f90 genkpakq.f90 \ eveqnulr.f90 vclqinit.f90 writemomru.f90 writechgrmt.f90 vblocalu.f90 \ addbfsmu.f90 occupyulr.f90 writevclr.f90 potxcu.f90 zfplot.f90 readstulr.f90 \ potefieldu.f90 potuinit.f90 readvclr.f90 plotu1d.f90 plotu2d.f90 plotu3d.f90 \ plotulr.f90 potuplot.f90 rhouplot.f90 maguplot.f90 bandstrulr.f90 \ bdipoleu.f90 writedosu.f90 putevalu.f90 getevalu.f90 dkevulr.f90 \ writemomqu.f90 SRC_ULR = $(SRC_ULR0) $(SRC_ULR1) SRC_DFTU0 = \ gendmatmt.f90 genveedu.f90 tm2todm.f90 tm3todm.f90 dmtotm3.f90 SRC_DFTU1 = \ writedftu.f90 sbesseli.f90 shankeli.f90 genfdu.f90 genfdufr.f90 engyfdu.f90 \ findlambda.f90 vmatmtsc.f90 genvmatmt.f90 vmatmtdu.f90 vmatmtftm.f90 \ fyukawa.f90 fyukawa0.f90 readdmatmt.f90 writetm.f90 writetm3.f90 gendmftm.f90 \ writeftm.f90 writetdtm3.f90 genwkpr0.f90 tm3rtoz.f90 SRC_DFTU = $(SRC_DFTU0) $(SRC_DFTU1) SRC_RDMFT0 = \ rdmft.f90 rdmwriteengy.f90 rdmminc.f90 rdmvaryc.f90 rdmdedc.f90 rdmengyxc.f90 \ rdmminn.f90 rdmvaryn.f90 SRC_RDMFT1 = \ rdmdkdc.f90 rdmenergy.f90 rdmwritededn.f90 rdmdedn.f90 rdmdexcdn.f90 \ genvcl1223.f90 getvcl1221.f90 getvcl1223.f90 writevcl1221.f90 \ writevcl1223.f90 rdmdexcdc.f90 rdmdtsdn.f90 rdmentropy.f90 rdmeval.f90 \ genvcl1221.f90 SRC_RDMFT = $(SRC_RDMFT0) $(SRC_RDMFT1) SRC_GW0 = \ gwdmat.f90 gwlocal.f90 genwgw.f90 gwtails.f90 minf_nm.f90 acpole.f90 SRC_GW1 = \ gwrhomag.f90 gwdmatk.f90 gwefermi.f90 dysonr.f90 gwsefm.f90 putgwsefm.f90 \ getgwsefm.f90 polefit.f90 gwchgk.f90 gwsefmk.f90 gwspecf.f90 \ writegwsf.f90 acgwse.f90 fmin_nm.f90 zfpole.f90 gwbandstr.f90 SRC_GW = $(SRC_GW0) $(SRC_GW1) SRC_TDDFT0 = \ writeatdisp.f90 writetdforces.f90 readatdvc.f90 writetdengy.f90 \ writemomtd.f90 SRC_TDDFT1 = \ tddftlr.f90 genhmlt.f90 writetddos.f90 writeafpdt.f90 readafindt.f90 \ genvfxc.f90 genfxcr.f90 tdtemp.f90 writetdlsj.f90 genspfxcr.f90 genvfxcg.f90 \ tddftsplr.f90 genspfxcg.f90 genafieldt.f90 writetddft.f90 dielectric_tdrt.f90 \ readjtot.f90 afindtstep.f90 genefieldt.f90 energytd.f90 engyknk.f90 \ readforcet.f90 tdrestart.f90 writeatdvc.f90 rhostatic.f90 jtotk.f90 \ rhosplot.f90 bornecdyn.f90 becforce.f90 tdinit.f90 readrhos.f90 gengvnsmt.f90 \ genhafspt.f90 writeaxsf.f90 atptstep.f90 potkst.f90 tdbackup.f90 \ writetimes.f90 readtimes.f90 gentimes.f90 readafieldt.f90 genjr.f90 \ tddft.f90 timestep.f90 writetdjtk.f90 writexrmk.f90 zftft.f90 writeefieldw.f90 SRC_TDDFT = $(SRC_TDDFT0) $(SRC_TDDFT1) SRC_TDHFC = \ tdhfc.f90 genidxthc.f90 SRC_XC = \ xc_pzca.f90 xc_pwca.f90 xc_pbe.f90 xc_am05.f90 xc_xalpha.f90 xc_wc06.f90 \ x_wc06.f90 x_pbe.f90 c_pbe.f90 c_pbe_gcor.f90 xc_vbh.f90 fxc_pwca.f90 \ k_tf.f90 k_tf_sp.f90 k_tf1.f90 k_tfsc.f90 k_tfsc_sp.f90 k_tfsc1.f90 \ k_tfvw.f90 k_tfvw_sp.f90 k_tfvw1.f90 k_vwlb.f90 SRC_W90 = \ initw90.f90 writew90.f90 writew90win.f90 writew90eig.f90 setupw90.f90 \ writew90mmn.f90 writew90spn.f90 writew90amn.f90 writew90unk.f90 SRC = $(SRC_modules) $(SRC_FFT) $(SRC_elk) $(SRC_main) $(SRC_phonon) \ $(SRC_XC) $(SRC_DFTU) $(SRC_RDMFT) $(SRC_GW) $(SRC_TDDFT) \ $(SRC_ULR) $(SRC_W90) $(SRC_BOG) $(SRC_TDHFC) OBJ = $(SRC:.f90=.o) EXE = elk #------------------------------------------------------------------------------- # Suffix rules #------------------------------------------------------------------------------- .SUFFIXES: .o .f90 .f90.o: $(F90) $(F90_OPTS) -c $< #------------------------------------------------------------------------------- # Targets #------------------------------------------------------------------------------- elk: $(OBJ) $(F90) $(F90_OPTS) -o $(EXE) $(OBJ) $(F90_LIB) $(LIB_LIBXC) $(LIB_W90) all: elk clean: rm -f *.o *.mod *~ ifc* *.gcno gmon.out *.aux *.dvi *.log \ elk.pdf *.tex *.toc *.out $(EXE) cleanall: $(MAKE) clean doc: rm -f elk.aux elk.bbl elk.blg elk.log elk.pdf elk.tex elk.toc elk.lst ls $(SRC_modules) $(SRC_main) $(SRC_XC) $(SRC_phonon) $(SRC_DFTU) \ $(SRC_RDMFT) $(SRC_TDDFT) $(SRC_GW) > elk.lst ./protex -F -s $(SRC_elk) $$(cat elk.lst) > elk.tex pdflatex elk;pdflatex elk;pdflatex elk backup: tar -czf elk.tgz *.f90 libfftv eos spacegroup junk Makefile notes.txt \ ../docs ../examples ../tests ../tests-libxc protex ../COPYING \ ../README elk_silhouette.pdf depend gentest genalltests checklist.txt \ rmspaces checklen fmlop grepelk vimelk VERSION = $$(grep "version(3)" modmain.f90 | sed 's/.*\[\([^]]*\)\].*/\1/g' | sed 's/,/./g') NAME = elk-$(VERSION) RELEASE = ../release/$(NAME) version: echo $(VERSION) release: rm -rf $(RELEASE) mkdir $(RELEASE) cd eos; $(MAKE) clean cd spacegroup; $(MAKE) clean cd ..; find . -type f -name *~ -exec rm -f {} \; cd ..; find . -type f -name gmon.out -exec rm -f {} \; cd ..; find . -type f -name RUNNING -exec rm -f {} \; mkdir $(RELEASE)/src cp -r eos $(RELEASE)/src cp -r spacegroup $(RELEASE)/src cp $(SRC) Makefile protex elk_silhouette.pdf $(RELEASE)/src cp $(SRC) rmspaces grepelk vimelk $(RELEASE)/src cp mpi_stub.f90 mkl_stub.f90 w90_stub.f90 $(RELEASE)/src cp libxcf03.f90 libxcifc.f90 libxcifc_stub.f90 $(RELEASE)/src cp zfftifc_fftw.f90 cfftifc_fftw.f90 zfftifc_mkl.f90 cfftifc_mkl.f90 $(RELEASE)/src cp -r ../examples $(RELEASE) cp -r ../tests $(RELEASE) cp -r ../tests-libxc $(RELEASE) mkdir $(RELEASE)/species cp ../species/*.in $(RELEASE)/species cp -r ../utilities $(RELEASE) cp ../COPYING $(RELEASE) cp ../README $(RELEASE) cp ../release_notes.txt $(RELEASE) cp ../Makefile $(RELEASE) cp ../make.inc $(RELEASE) cp ../elk.sh $(RELEASE) $(MAKE) doc cp elk.pdf ../docs cd spacegroup;$(MAKE) doc;cp spacegroup.pdf ../../docs;$(MAKE) clean cp -r ../docs $(RELEASE) mkdir $(RELEASE)/release tar -C ../release -czf ../release/$(NAME).tgz $(NAME) cp ../docs/elk.pdf ../release cp ../docs/spacegroup.pdf ../release ls -l ../release/$(NAME).tgz lines: cat $(SRC) | wc -l spaces: ./rmspaces $(SRC) length: ./checklen $(SRC) vim: ./vimelk elk-10.4.5/src/PaxHeaders/protex0000644000000000000000000000013214760372376013504 xustar0030 mtime=1740764414.392359539 30 atime=1740764414.391359534 30 ctime=1740764414.392359539 elk-10.4.5/src/protex0000755002504400250440000011077714760372376016246 0ustar00dewhurstdewhurst00000000000000#!/usr/bin/perl # # $Id: protex,v 1.15 2004/06/03 23:49:46 eschwab Exp $ # #BOP # # !ROUTINE: ProTeX v. 2.00 - Translates DAO Prologues to LaTeX # # !INTERFACE: # protex [-hbACFS] ] [+-nlsxf] [src_file(s)] # # !DESCRIPTION: # Perl filter to produce a \LaTeX compatible document # from a DAO Fortran source code with standard Pro\TeX # prologues. If source files are not specified it # reads from stdin; output is always to stdout. # # \noindent # {\bf Command Line Switches:} \vspace{0.2cm} # # \begin{center} # \begin{tabular}{|c|l|} \hline \hline # -h & Help mode: list command line options \\ \hline # -b & Bare mode, meaning no preamble, etc. \\ \hline # -i & internal mode: omit prologues marked !BOPI \\ \hline # +/-n & New Page for each subsection (wastes paper) \\ \hline # +/-l & Listing mode, default is prologues only \\ \hline # +/-s & Shut-up mode, i.e., ignore any code from BOC to EOC \\ \hline # +/-x & No LaTeX mode, i.e., put !DESCRIPTION: in verbatim mode \\ \hline # +/-f & No source file info \\ \hline # -A & Ada code \\ \hline # -C & C++ code \\ \hline # -F & F90 code (default) \\ \hline # -S & Shell script \\ \hline \hline # \end{tabular} # \end{center} # # The options can appear in any order. The options, -h and -b, affect # the input from all files listed on command-line input. Each of the # remaining options effects only the input from the files listed after # the option and prior to any overriding option. The plus sign # turns off the option. For example, the command-line input, # \bv # protex -bnS File1 -F File2.f +n File3.f # \ev # will cause the option, {\tt -n} to affect the input from the files, # {\tt File} and {\tt File2.f}, but not from {\tt File3.f}. The # {\tt -S} option is implemented for {\tt File1} but is overridden by # the {\tt -F} for files {\tt File2.f} and {\tt File3.f}. # # # !SEE ALSO: # For a more detailed description of ProTeX functionality, # DAO Prologue and other conventions, consult: # # Sawyer, W., and A. da Silva, 1997: ProTeX: A Sample # Fortran 90 Source Code Documentation System. # DAO Office Note 97-11 # # # !REVISION HISTORY: # # 20Dec1995 da Silva First experimental version # 10Nov1996 da Silva First internal release (v1.01) # 28Jun1997 da Silva Modified so that !DESCRIPTION can appear after # !INTERFACE, and !INPUT PARAMETERS etc. changed to italics. # 02Jul1997 Sawyer Added shut-up mode # 20Oct1997 Sawyer Added support for shell scripts # 11Mar1998 Sawyer Added: file name, date in header, C, script support # 05Aug1998 Sawyer Fixed LPChang-bug-support-for-files-with-underscores # 10Oct1998 da Silva Introduced -f option for removing source file info # from subsection, etc. Added help (WS). # 06Dec1999 C. Redder Added LaTeX command "\label{sec:prologues}" just # after the beginning of the proglogue section. # 13Dec1999 C. Redder Increased flexbility in command-line # interface. The options can appear in any # order which will allow the user to implement # options for select files. # 01Feb1999 C. Redder Added \usepackage commands to preamble of latex # document to include the packages amsmath, epsfig # and hangcaption. # 10May2000 C. Redder Revised LaTeX command "\label{sec:prologues}" # to "\label{app:ProLogues}" # 10/10/2002 da Silva Introduced ARGUMENTS keyword, touch ups. # # 15Jan2003 R. Staufer Modified table of contents to print only section headers - no descriptions # # 25Feb2003 R. Staufer Added BOPI/EOPI and -i (internal) switch to provide the option of omitting prologue information from output files. # #EOP #---------------------------------------------------------------------------- # Keep this if you don't know what it does... # ------------------------------------------- ### $[ = 1; # set array base to 1 (removed to maintain Perl 5.30 compatibility) $, = ' '; # set output field separator $\ = "\n"; # set output record separator # Set valid options lists # ----------------------- $GlobOptions = 'hb'; # Global options (i.e for all files) $LangOptions = 'ACFS'; # Options for setting programming languages $SwOptions = 'flinsx'; # Options that can change for each input # file $RegOptions = "$GlobOptions$LangOptions"; # Scan for global options until first first # file is processed. # Scan for global options # ----------------------- $NFiles = 0; Arg: foreach $arg (@ARGV) { $option = &CheckOpts ( $arg, $RegOptions, $SwOptions ) + 1; if ( $option ) { $rc = &GetOpts ( $arg, $GlobOptions ); next Arg; } else { $NFiles++; }# end if }# end foreach # If all input arguments are options, then assume the # filename, "-", for the standard input # -------------------------------------------------- if ( $NFiles == 0 ) { push (@ARGV, "-"); } # Implement help option # --------------------- if ( $opt_h ) { &print_help(); exit(); }#end if # Optional Prologue Keywords # -------------------------- @keys = ( "!INTERFACE:", "!USES:", "!PUBLIC TYPES:", "!PRIVATE TYPES:", "!PUBLIC MEMBER FUNCTIONS:", "!PRIVATE MEMBER FUNCTIONS:", "!PUBLIC DATA MEMBERS:", "!PARAMETERS:", "!ARGUMENTS:", "!DEFINED PARAMETERS:", "!INPUT PARAMETERS:", "!INPUT/OUTPUT PARAMETERS:", "!OUTPUT PARAMETERS:", "!RETURN VALUE:", "!REVISION HISTORY:", "!BUGS:", "!SEE ALSO:", "!SYSTEM ROUTINES:", "!FILES USED:", "!REMARKS:", "!TO DO:", "!CALLING SEQUENCE:", "!AUTHOR:", "!CALLED FROM:", "!LOCAL VARIABLES:" ); # Initialize these for clarity # ---------------------------- $intro = 0; # doing introduction? $prologue = 0; # doing prologue? $first = 1; # first prologue? $source = 0; # source code mode? $verb = 0; # verbatim mode? $tpage = 0; # title page? $begdoc = 0; # has \begin{document} been written? # Initial LaTeX stuff # ------------------- &print_notice(); &print_preamble(); # \documentclass, text dimensions, etc. &print_macros(); # short-hand LaTeX macros # Main loop -- for each command-line argument # ------------------------------------------- ARG: foreach $arg (@ARGV) { # Scan for non-global command-line options # ---------------------------------------- $option = &CheckOpts ( $arg, $RegOptions, $SwOptions, "quiet" ) + 1; if ( $option ) { &GetOpts ( $arg, $SwOptions ); &SetOpt ( $arg, $LangOptions ); next ARG; }# end if # Determine the type of code, set corresponding search strings # ------------------------------------------------------------ # if ( $opt_F ) { # FORTRAN $comment_string = '!'; # ------- $boi_string = '!BOI'; $eoi_string = '!EOI'; $bop_string = '!BOP'; $eop_string = '!EOP'; $bopi_string = '!BOPI'; $eopi_string = '!EOPI'; $boc_string = '!BOC'; $eoc_string = '!EOC'; $boe_string = '!BOE'; $eoe_string = '!EOE'; #}# end if if ( $opt_A ) { # ADA $comment_string = '--'; # --- $boi_string = '--BOI'; $eoi_string = '--EOI'; $bop_string = '--BOP'; $eop_string = '--EOP'; $bopi_string = '--BOPI'; $eopi_string = '--EOPI'; $boc_string = '--BOC'; $eoc_string = '--EOC'; $boe_string = '--BOE'; $eoe_string = '--EOE'; }# end if if ( $opt_C ) { $comment_string = '//'; # C $boi_string = '//BOI'; # - $eoi_string = '//EOI'; $bop_string = '//BOP'; $eop_string = '//EOP'; $bopi_string = '//BOPI'; $eopi_string = '//EOPI'; $boc_string = '//BOC'; $eoc_string = '//EOC'; $boe_string = '//BOE'; $eoe_string = '//EOE'; }# end if if ( $opt_S ) { # Script $comment_string = '#'; # ------ $boi_string = '#BOI'; $eoi_string = '#EOI'; $bop_string = '#BOP'; $eop_string = '#EOP'; $bopi_string = '#BOPI'; $eopi_string = '#EOPI'; $boc_string = '#BOC'; $eoc_string = '#EOC'; $boe_string = '#BOE'; $eoe_string = '#EOE'; }# end if # Set file name parameters # ------------------------ $InputFile = $arg; @all_path_components = split( /\//, $InputFile ); $FileBaseName = pop ( @all_path_components ); $FileBaseName =~ s/_/\\_/g; if ( $InputFile eq "-" ) {$FileBaseName = "Standard Input";} # Set date # -------- $Date = `date`; # Open current file # ----------------- open ( InputFile, "$InputFile" ) or print STDERR "Unable to open $InputFile: $!"; # Print page header # ----------------- # printf "\n\\markboth{Left}{Source File: %s, Date: %s}\n\n", # $FileBaseName, $Date; LINE: # Inner loop --- for processing each line of the input file # --------------------------------------------------------- while ( ) { chop; # strip record separator # !PARAMETERS: really mean !ARGUMENTS: # ------------------------------------ # s/!PARAMETERS:/!ARGUMENTS:/g; @Fld = split(' ', $_, 9999); # Straight quote # -------------- if ($Fld[0] eq '!QUOTE:') { for ($i = 1; $i <= $#Fld - 1; $i++) { printf '%s ', $Fld[$i]; }# end for print " "; next LINE; }# end if # Handle optional Title Page and Introduction # ------------------------------------------- if ($Fld[0] eq $boi_string) { print ' '; $intro = 1; next LINE; }# end if if ($Fld[1] eq '!TITLE:') { if ( $intro ) { shift @Fld; shift @Fld; @title = @Fld; $tpage = 1; next LINE; }# end if }# end if if ($Fld[1] eq '!AUTHORS:') { if ( $intro ) { shift @Fld; shift @Fld; @author = @Fld; $tpage = 1; next LINE; }# end if }# end if if ($Fld[1] eq '!AFFILIATION:') { if ( $intro ) { shift @Fld; shift @Fld; @affiliation = @Fld; $tpage = 1; next LINE; }# end if }# end if if ($Fld[1] eq '!DATE:') { if ( $intro ) { shift @Fld; shift @Fld; @date = @Fld; $tpage = 1; next LINE; }# end if }# end if if ($Fld[1] eq '!INTRODUCTION:') { if ( $intro ) { &do_beg(); print ' '; print '%..............................................'; shift @Fld; shift @Fld; print "\\section{@Fld}"; next LINE; }# end if }# end if # End of introduction # ------------------- if ($Fld[0] eq $eoi_string) { print ' '; print '%/////////////////////////////////////////////////////////////'; print "\\newpage"; $intro = 0; next LINE; }# end if # Beginning of prologue # --------------------- if ($Fld[0] eq $bop_string) { if ( $source ) { &do_eoc(); } print ' '; print '%/////////////////////////////////////////////////////////////'; &do_beg(); if ($first == 0) { ### print "\\newpage"; print " "; print "\\mbox{}\\hrulefill\\ "; print " ";} else { unless($opt_b){print "\\section{Routine/Function Prologues} \\label{app:ProLogues}";} }# end if $first = 0; $prologue = 1; $verb = 0; $source = 0; &set_missing(); # no required keyword yet next LINE; }# end if # Beginning of internal prologue # ------------------------------ if ($Fld[0] eq $bopi_string) { if ($opt_i) {$prologue = 0;} else { if ($source) { &do_eoc(); } print ' '; print '%/////////////////////////////////////////////////////////////'; &do_beg(); if ($first ==0) { ### print "\\newpage"; print " "; print "\\mbox{}\\hrulefill\\"; print " ";} else { unless($opt_b){print "\\section{Routine/Function Prologues} \\label{app:ProLogues}";} }# endif $first = 0; $prologue = 1; $verb = 0; $source = 0; &set_missing(); # no required keyword yet next LINE; }# endelse }# endif # A new subroutine/function # ------------------------- if ($Fld[1] eq '!ROUTINE:' ) { if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" if ( $opt_n && $not_first ) { printf "\\newpage\n"; } unless ($opt_f) {printf "\\subsection{%s (Source File: %s)}\n\n", $_, $FileBaseName;} else {printf "\\subsection{%s }\n\n", $_;} $have_name = 1; $not_first = 1; next LINE; }# end if }# end if # A new Module # ------------ if ($Fld[1] eq '!MODULE:' ) { if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" if ( $opt_n && $not_first ) { printf "\\newpage\n"; } unless($opt_f) {printf "\\subsection{Fortran: Module Interface %s (Source File: %s)}\n\n", $_, $FileBaseName;} else {printf "\\subsection{Fortran: Module Interface %s }\n\n", $_;} $have_name = 1; $have_intf = 1; # fake it, it does not need one. $not_first = 1; next LINE; }# end if }# end if # A new include file # ------------------ if ($Fld[1] eq '!INCLUDE:' ) { if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" if ( $opt_n && $not_first ) { printf "\\newpage\n"; } unless($opt_f) {printf "\\subsection{Include File %s (Source File: %s)}\n\n", $_, $FileBaseName;} else {printf "\\subsection{Include File %s }\n\n", $_;} $have_name = 1; $have_intf = 1; # fake it, it does not need one. $not_first = 1; next LINE; }# end if }# end if # A new INTERNAL subroutine/function # ---------------------------------- if ($Fld[1] eq '!IROUTINE:') { # Internal routine if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" @words = split " ", $_; printf "\\subsection [$words[1]] {$_}\n\n"; $have_name = 1; next LINE; }# end if }# end if # A new CLASS # ------------ if ($Fld[1] eq '!CLASS:' ) { if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" if ( $opt_n && $not_first ) { printf "\\newpage\n"; } unless($opt_f) {printf "\\subsection{C++: Class Interface %s (Source File: %s)}\n\n", $_, $FileBaseName;} else {printf "\\subsection{C++: Class Interface %s }\n\n", $_;} $have_name = 1; $have_intf = 1; # fake it, it does not need one. $not_first = 1; next LINE; }# end if }# end if # A new Method # ------------------------- if ($Fld[1] eq '!METHOD:' ) { if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" if ( $opt_n && $not_first ) { printf "\\newpage\n"; } unless ($opt_f) {printf "\\subsection{%s (Source File: %s)}\n\n", $_, $FileBaseName;} else {printf "\\subsection{%s }\n\n", $_;} $have_name = 1; $not_first = 1; next LINE; }# end if }# end if # A new function # ------------------------- if ($Fld[1] eq '!FUNCTION:' ) { if ($prologue) { shift @Fld; shift @Fld; $_ = join(' ', @Fld); $name_is = $_; s/_/\\_/g; # Replace "_" with "\_" if ( $opt_n && $not_first ) { printf "\\newpage\n"; } unless ($opt_f) {printf "\\subsection{%s (Source File: %s)}\n\n", $_, $FileBaseName;} else {printf "\\subsection{%s }\n\n", $_;} $have_name = 1; $not_first = 1; next LINE; }# end if }# end if # Description: what follows will be regular LaTeX (no verbatim) # ------------------------------------------------------------- if (/!DESCRIPTION:/) { if ($prologue) { if ($verb) { printf "\\end{verbatim}"; printf "\n{\\sf DESCRIPTION:\\\\ }\n\n"; $verb = 0; } else { # probably never occurs }# end if if ($opt_x) { printf "\\begin{verbatim} "; $verb = 1; $first_verb = 1; } else { for ($i = 2; $i <= $#Fld - 1; $i++) { printf '%s ', $Fld[$i]; }# end for }# end if ### print " "; $have_desc = 1; next LINE; }# end if }# end if # Handle optional keywords (these will appear as verbatim) # -------------------------------------------------------- if ($prologue) { KEY: foreach $key ( @keys ) { if ( /$key/ ) { if ($verb) { printf "\\end{verbatim}"; $verb = 0; } else { printf "\n\\bigskip"; }# end if $k = sprintf('%s', $key); $ln = length($k); ###printf "\\subsection*{%s}\n", substr($k, 2, $ln - 1); ###printf "{\\Large \\em %s}\n", ucfirst lc substr($k, 2, $ln - 1); $_ = $key; if( /USES/ || /INPUT/ || /OUTPUT/ || /PARAMETERS/ || /VALUE/ || /ARGUMENTS/ ) { printf "{\\em %s}\n", substr($k, 1, $ln - 1); } # italics else { printf "{\\sf %s}\n", substr($k, 1, $ln - 1); # san serif }# end if printf "\\begin{verbatim} "; $verb = 1; $first_verb = 1; if ( $key eq "!INTERFACE:" ) { $have_intf = 1; } if ( $key eq "!CALLING SEQUENCE:" ) { $have_intf = 1; } if ( $key eq "!REVISION HISTORY:" ) { $have_hist = 1; } next LINE; }# end if }# end foreach }# end if # End of prologue # --------------- if ($Fld[0] eq $eop_string) { if ($verb) { print "\\end{verbatim}"; $verb = 0; }# end if $prologue = 0; # &check_if_all_there(); # check if all required keywords are there. if ( $opt_l ) { $Fld[0] = $boc_string;} else { next LINE; } }# end if unless ( $opt_s ) { # End of Internal Prologue # ------------------------ if ($Fld[0] eq $eopi_string) { if ($verb) { print "\\end{verbatim}"; $verb = 0; }# endif $prologue = 0; # &check_if_all_there(); # check if all required keywords are there. if ($opt_l) { $Fld[0] = $boc_string;} else { next LINE; } }# endif # # Beginning of source code section # -------------------------------- if ($Fld[0] eq $boc_string) { print ' '; print '%/////////////////////////////////////////////////////////////'; $first = 0; $prologue = 0; $source = 1; ### printf "\\subsection*{CONTENTS:}\n\n", $Fld[3]; ###printf "{\\sf CONTENTS:}"; printf "\n \\begin{verbatim}\n"; $verb = 1; next LINE; }# end if # End of source code # ------------------ if ($Fld[0] eq $eoc_string) { &do_eoc(); $prologue = 0; next LINE; }# end if # Beginning of example prologue # ----------------------------- if ($Fld[0] eq $boe_string) { if ( $source ) { &do_eoc(); } print ' '; print '%/////////////////////////////////////////////////////////////'; $first = 0; $prologue = 1; $verb = 0; $source = 0; next LINE; }# end if # End of example prologue # ----------------------- if ($Fld[0] eq $eoe_string) { if ($verb) { print "\\end{verbatim}"; $verb = 0; }# end if $prologue = 0; if ( $opt_l ) { $Fld[0] = $boc_string;} else { next LINE; } }# end if }# end unless # Prologue or Introduction, print regular line (except for !) # ----------------------------------------------------------- if ($prologue||$intro) { if ( $verb && $#Fld == 0 && ( $Fld[0] eq $comment_string ) ) { next LINE; # to eliminate excessive blanks }# end if if ( $Fld[1] eq "\\ev" ) { # special handling $_ = $comment_string . " \\end{verbatim}"; }# end if s/^$comment_string/ /; # replace comment string with blank # $line = sprintf('%s', $_); # not necessary -- comment str is absent # $ln = length($line); # not necessary -- comment str is absent unless ( $first_verb ) { printf "\n "; } printf '%s', $_; # printf '%s', substr($line, 1, $ln - 1); # comment str is absent $first_verb = 0; next LINE; }# end if # Source code: print the full line # -------------------------------- if ($source) { print $_; next LINE; }# end if }# end inner loop for processing each line of the input file # --------------------------------------------------------- }# end main loop for each command-line argument # -------------------------------------------- print $_; if ( $source ) { &do_eoc(); } print '%...............................................................'; # see comment above where these are originally set. #print "\\setlength{\\parskip}{\\oldparskip}"; #print "\\setlength{\\parindent}{\\oldparindent}"; #print "\\setlength{\\baselineskip}{\\oldbaselineskip}"; unless ( $opt_b ) { print "\\end{document}"; }#end unless #---------------------------------------------------------------------- sub CheckOpts # Checks options against a given list. Outputs error message # for any invalid option. # # Usage: # $rc = &CheckOpts ( options, valid_reg_options, # valid_sw_options, # quiet_mode ) # # character: options - options to be checked. (e.g. -df+x) The # list must begin with a positive or # negative sign. If no sign appears at the # beginning or by itself, then the argument # is not recognized as a list of options. # character: valid_reg_options - list of valid regular options. # (i.e. options that are associated only # eith negative sign.) # character: valid_sw_options - list of valid switch options. # (i.e. options that can be associated with # either a positive or negative sign. # logical: quiet mode (optional) If true then print no error # messages. # integer: rc - return code # = -1 if the arguement, options, is # not recognized as a list of options # = 0 if all options are valid. # > 0 for the number of invalid options. # { local($options, $valid_reg_options, $valid_sw_options, $quiet_mode ) = @_; if ( $options eq "+" || $options eq "-" ) {return -1} local(@Options) = split( / */, $options ); if ( $Options[ $[ ] ne "-" && $Options[ $[ ] ne "+" ) {return -1;} local($option, $option_sign, $valid_list, $pos); local($errs) = 0; foreach $option ( @Options ) { if ( $option eq "-" || $option eq "+" ) {$option_sign = $option;} else { if ( $option_sign eq "-" ) { $valid_list = $valid_reg_options . $valid_sw_options; } else { $valid_list = $valid_sw_options; } $pos = index ($valid_list,$option); if ( $pos < $[ && $quiet_mode ) { $errs++; print STDERR "Invalid option: $option_sign$option \n"; }# end if }# end if }# end foreach return $errs; }#end sub GetOpts sub GetOpts # Gets options. If an option is valid, then opt_[option] is # set to 0 or 1 as a side effect if the option is preceeded by # a positive or negative sign. # # Usage: # $rc = &GetOpts ( options, valid_options ) # # character: options - options to be checked. (e.g. -df+x) The # list must begin with a positive or # negative sign. If no sign appears at the # beginning or by itself, then the argument # is not recognized as a list of options. # character: valid_options - list of valid options (e.g. dfhx) # integer: rc - return code # = -1 if the arguement, options, is # not recognized as a list of options. # = 0 otherwise # { local($options,$valid_options) = @_; if ( $options eq "+" || $options eq "-" ) {return -1} local(@Options) = split( / */, $options ); if ( $Options[ $[ ] ne "-" && $Options[ $[ ] ne "+" ) {return -1;} local($option, $option_sign); foreach $option ( @Options ) { if ( $option eq "-" || $option eq "+" ) { $option_sign = $option; } else { if ( index ($valid_options,$option) >= $[ ) { if ( $option_sign eq "-" ) {${"opt_$option"} = 1;} if ( $option_sign eq "+" ) {${"opt_$option"} = 0;}; }# end if }# end if }# end foreach return 0; }#end sub GetOpts sub SetOpt # Sets option flags. For the last input option that is in a # list, the flag opt_[option] is set to 1 as a side effect. # For all other options in the list, opt_[option] is set to 0. # # Usage: # $rc = &SetOpt ( options, valid_options ) # # character: options - options to be checked. (e.g. -df+x) The # list must begin with a positive or # negative sign. If no sign appears at the # beginning or by itself, then the argument # is not recognized as a list of options. # character: valid_options - list of valid options (e.g. def ) # integer: rc - return code # = -1 if the arguement, options, is # not recognized as a list of options. # = 0 otherwise # Note: For the examples provided for the input arguments, # $opt_d = 0, $opt_e = 0, and $opt_f = 1, since the # input option, -f, was the last in the argument, # option. # { local($options,$valid_options) = @_; if ( $options eq "+" || $options eq "-" ) {return -1} local(@Options) = split( / */, $options ); local(@ValidOptions) = split( / */, $valid_options ); if ( $Options[ $[ ] ne "-" && $Options[ $[ ] ne "+" ) {return -1;} local($option, $option_sign); foreach $option ( @Options ) { if ( $option ne "-" && $option ne "+" ) { if ( index ($valid_options,$option) >= $[ ) { foreach $valid_option (@ValidOptions ) { ${"opt_$valid_option"} = 0; }# end foreach ${"opt_$option"} = 1; }# end if }# end if }# end foreach return 0; }#end sub SetOpt sub print_help { print "Usage: protex [-hbACFS] [+-nlsxf] [src_file(s)]"; print " "; print " Options:"; print " -h Help mode: list command line options"; print " -b Bare mode, meaning no preamble, etc."; print " +-n New Page for each subsection (wastes paper)"; print " +-l Listing mode, default is prologues only"; print " +-s Shut-up mode, i.e., ignore any code from BOC to EOC"; print " +-x No LaTeX mode, i.e., put !DESCRIPTION: in verbatim mode"; print " +-f No source file info"; print " -A Ada code"; print " -C C++ code"; print " -F F90 code"; print " -S Shell script"; print " "; print " The options can appear in any order. The options, -h and -b,"; print " affect the input from all files listed on command-line input."; print " Each of the remaining options effects only the input from the"; print " files listed after the option and prior to any overriding"; print " option. The plus sign turns off the option."; }# end sub print_help sub print_notice { print "% **** IMPORTANT NOTICE *****" ; print "% This LaTeX file has been automatically produced by ProTeX v. 1.1"; print "% Any changes made to this file will likely be lost next time"; print "% this file is regenerated from its source. Send questions "; print "% to Arlindo da Silva, dasilva\@gsfc.nasa.gov"; print " "; }# sub print_notice sub print_preamble { unless ( $opt_b ) { print "%------------------------ PREAMBLE --------------------------"; print "\\documentclass[a4paper,11pt]{article}"; print "\\usepackage{amsmath}"; print "\\usepackage{amssymb}"; print "\\usepackage{epsfig}"; print "\\usepackage{tabularx}"; print "\\usepackage{color}"; print "\\usepackage[linkbordercolor={0 0 1}]{hyperref}"; print "\\textheight 9in"; print "\\topmargin 0pt"; print "\\headsep 1cm"; print "\\headheight 0pt"; print "\\textwidth 6in"; print "\\oddsidemargin 0in"; print "\\evensidemargin 0in"; print "\\marginparpush 0pt"; print "\\pagestyle{plain}"; print "\\markboth{}{}"; print "%-------------------------------------------------------------"; }# end unless # in your main document before you include any protex-generated files # for the first time, if you define these three variables as length # settings (like this:) # \newlength{\oldparskip} # \newlength{\oldparindent} # \newlength{\oldbaselineskip} # then 1) comment in all the lines below, and 2) find the 3 reset lines # further down and comment in them as well. # then protex will override the paragraph and skip settings during # the source sections, but will restore the original document settings # at the end. if someone can figure out how to check to see if a # latex variable exists, and do a conditional section, we could make # this fully self-contained. # nsc feb 2003 #print "\\setlength{\\oldparskip}{\\parskip}"; print "\\setlength{\\parskip}{0pt}"; #print "\\setlength{\\oldparindent}{\\parindent}"; print "\\setlength{\\parindent}{0pt}"; #print "\\setlength{\\oldbaselineskip}{\\baselineskip}"; print "\\setlength{\\baselineskip}{11pt}"; }# end sub print_preamble sub print_macros { print " "; print "%--------------------- SHORT-HAND MACROS ----------------------"; print "\\def\\bv{\\begin{verbatim}}"; print "\\def\\ev\{\\end\{verbatim}}"; print "\\def\\be{\\begin{equation}}"; print "\\def\\ee{\\end{equation}}"; print "\\def\\bea{\\begin{eqnarray}}"; print "\\def\\eea{\\end{eqnarray}}"; print "\\def\\bi{\\begin{itemize}}"; print "\\def\\ei{\\end{itemize}}"; print "\\def\\bn{\\begin{enumerate}}"; print "\\def\\en{\\end{enumerate}}"; print "\\def\\bd{\\begin{description}}"; print "\\def\\ed{\\end{description}}"; print "\\def\\({\\left (}"; print "\\def\\){\\right )}"; print "\\def\\[{\\left [}"; print "\\def\\]{\\right ]}"; print "\\def\\<{\\left \\langle}"; print "\\def\\>{\\right \\rangle}"; print "\\def\\cI{{\\cal I}}"; print "\\def\\diag{\\mathop{\\rm diag}}"; print "\\def\\tr{\\mathop{\\rm tr}}"; print "%-------------------------------------------------------------"; print " "; print "%------------------------ Elk commands -----------------------"; print "\\newcommand{\\block}[2]{"; print "\\color{blue}\\subsection{\\tt #1}\\color{black}"; print "\\begin{tabularx}{\\textwidth}[h]{|l|X|c|c|}"; print "\\hline"; print "#2 \\\\"; print "\\hline"; print "\\end{tabularx}\\vskip 0.25cm"; print "}"; print "%-------------------------------------------------------------"; }# end sub print_macros sub do_beg { unless ( $opt_b ) { if ( $begdoc == 0 ) { if ( $tpage ) { print "\\title{@title}"; print "\\author{@author\\\\ {\\em @affiliation}}"; print "\\date{@date}"; } print "\\begin{document}"; if ( $tpage ) { print "\\pagecolor[rgb]{1.0,0.95,0.85}"; print "\\fcolorbox{black}{white}{\\fbox{"; print "\\begin{minipage}[t]{\\linewidth}"; print "\\maketitle"; print "\\end{minipage}}}"; print "\\thispagestyle{empty}"; print "\\newpage"; print "\\pagecolor{white}"; } print "\\tableofcontents"; print "\\newpage"; $begdoc = 1; } } }# end sub do_beg sub do_eoc { print ' '; if ($verb) { print "\\end{verbatim}"; $verb = 0; } $source = 0; }# end sub do_eoc sub set_missing { $have_name = 0; # have routine name? $have_desc = 0; # have description? $have_intf = 0; # have interface? $have_hist = 0; # have revision history? $name_is = "UNKNOWN"; }# end sub set_missing sub check_if_all_there { $have_name || die "ProTeX: invalid prologue, missing !ROUTINE: or !IROUTINE: in <$name_is>"; $have_desc || die "ProTeX: invalid prologue, missing !DESCRIPTION: in <$name_is>"; $have_intf || die "ProTeX: invalid prologue, missing !INTERFACE: in <$name_is>"; $have_hist || die "ProTeX: invalid prologue, missing !REVISION HISTORY: in <$name_is>"; }# end sub check_if_all_there elk-10.4.5/src/PaxHeaders/elk_silhouette.pdf0000644000000000000000000000013214760372376015753 xustar0030 mtime=1740764414.394359549 30 atime=1740764414.394359549 30 ctime=1740764414.394359549 elk-10.4.5/src/elk_silhouette.pdf0000644002504400250440000001426214760372376020502 0ustar00dewhurstdewhurst00000000000000%PDF-1.4 % 3 0 obj << /Length 4 0 R /Filter /FlateDecode >> stream xm[8rߵZ,ex <~yERӃF?̒(2/Iq\Qy1^i̳׫l%RgkIzY_:7uޯu^Y<ǫ|V^IS*:1_kVPzTt]gZ #s*3EIisjB,SsqT^LCsz֕_*JS ԫCTXx׼^ZS3KΖ<oX9Zgk'<)mι?{z$Eje{7j },Mmi1lX9,QfA#C4KosI9ize ߶KxKyR Y2w ))/9*W?̹e#KªD\3l;jz˓HZJҔ#4W}MyQGk_/$Xx Wsz2JQnEM6UqWWWG+z42ϢHP(02p+MHSkoĎ|3kr9"ٌ֬_9X"}NVɝ=M~yձ5R&|y/u`6cg &?WP(耟7ސ~M b[rj#[DԔ<l4Tܡyj?9uKh}17~!ǫ6R !_mٱIM_$uu/*xdKaao<~_Szl"$[~|nTcIM^QSr@:Vބe!vw4=>婸RܫLxD> cK]!Rf$] P@uHa=|nݱ>єY9#0$lvxC 4ȒA\N&,Rgİ\ `@ yI3ILU'1m}Nv|I+q;`H ~ 8Wd3I`p;A+7ac1^VHZ!L)ĭ 5+87ѼL<#ä IzEA%E"O硰wa(8[,Yk{}غ x43:Ү֬ܔ1c8hdRP0jx+B7z; 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then rm -f ~/.vim/ftdetect/elk.vim rm -f ~/.vim/syntax/elk.vim echo echo "Syntax highlighting disabled for vim." echo exit fi rm -f elk.vim echo > elk.vim echo 'syn match elkComment "!.*$"' >> elk.vim echo 'syn match elkComment ":.*$"' >> elk.vim grep "case('" readinput.f90 | cut -d "'" -f2 | grep -v '^$' > vimelk.temp grep "case('" readinput.f90 | cut -d "'" -f4 | grep -v '^$' >> vimelk.temp grep "case('" readinput.f90 | cut -d "'" -f6 | grep -v '^$' >> vimelk.temp grep "case('" readinput.f90 | cut -d "'" -f8 | grep -v '^$' >> vimelk.temp awk '{print "syn match elkBlock '\''"$1"'\''";}' vimelk.temp >> elk.vim rm vimelk.temp echo >> elk.vim echo 'colorscheme zellner' >> elk.vim echo >> elk.vim echo 'hi link elkComment Comment' >> elk.vim echo 'hi link elkBlock Identifier' >> elk.vim mkdir -p ~/.vim/ftdetect mkdir -p ~/.vim/syntax echo "au BufRead,BufNewFile elk.in set filetype=elk" > ~/.vim/ftdetect/elk.vim mv elk.vim ~/.vim/syntax echo echo "Syntax highlighting enabled for vim." echo echo "To disable highlighting type:" echo " ./vimelk -d" echo elk-10.4.5/src/PaxHeaders/mpi_stub.f900000644000000000000000000000013214760372377014403 xustar0030 mtime=1740764415.427364912 30 atime=1740764415.427364912 30 ctime=1740764415.427364912 elk-10.4.5/src/mpi_stub.f900000644002504400250440000000317314760372377017131 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. ! Stub routines for MPI. module mpi integer mpi_comm_world integer mpi_in_place integer mpi_sum integer mpi_logical integer mpi_integer integer mpi_double_precision integer mpi_double_complex contains subroutine mpi_init(ierror) implicit none integer, intent(out) :: ierror ierror=0 end subroutine subroutine mpi_finalize(ierror) implicit none integer, intent(out) :: ierror ierror=0 end subroutine subroutine mpi_comm_dup(comm,newcomm,ierror) implicit none integer, intent(in) :: comm integer, intent(out) :: newcomm,ierror newcomm=comm ierror=0 end subroutine subroutine mpi_comm_size(comm,size,ierror) implicit none integer, intent(in) :: comm integer, intent(out) :: size,ierror size=1 ierror=0 end subroutine subroutine mpi_comm_rank(comm,rank,ierror) implicit none integer, intent(in) :: comm integer, intent(out) :: rank,ierror rank=0 ierror=0 end subroutine subroutine mpi_barrier(comm,ierror) implicit none integer, intent(in) :: comm integer, intent(out) :: ierror ierror=0 end subroutine subroutine mpi_bcast(buffer,count,datatype,root,comm,ierror) implicit none type(*), intent(in) :: buffer(..) integer, intent(in) :: count,datatype,root,comm integer, intent(out) :: ierror ierror=0 end subroutine subroutine mpi_allreduce(sendbuf,recvbuf,count,datatype,op,comm,ierror) implicit none type(*), intent(in) :: sendbuf(..),recvbuf(..) integer, intent(in) :: count,datatype,op,comm integer, intent(out) :: ierror ierror=0 end subroutine end module elk-10.4.5/src/PaxHeaders/mkl_stub.f900000644000000000000000000000013214760372377014401 xustar0030 mtime=1740764415.429364922 30 atime=1740764415.428364917 30 ctime=1740764415.429364922 elk-10.4.5/src/mkl_stub.f900000644002504400250440000000107714760372377017130 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. ! Stub routines for Intel MKL subroutine mkl_set_num_threads(num_threads) implicit none integer, intent(in) :: num_threads end subroutine integer function mkl_set_num_threads_local(num_threads) implicit none integer, intent(in) :: num_threads mkl_set_num_threads_local=0 end function subroutine mkl_set_dynamic(dynamic) implicit none logical, intent(in) :: dynamic end subroutine elk-10.4.5/src/PaxHeaders/libxcf03.f900000644000000000000000000000012314760372377014173 xustar0027 mtime=1740764415.444365 29 atime=1740764415.44236499 27 ctime=1740764415.444365 elk-10.4.5/src/libxcf03.f900000644002504400250440000040423314760372377016723 0ustar00dewhurstdewhurst00000000000000!! Copyright (C) 2016 Micael Oliveira !! 2020-2022 Susi Lehtola !! All rights reserved. !! !! This Source Code Form is subject to the terms of the Mozilla Public !! License, v. 2.0. If a copy of the MPL was not distributed with this !! file, You can obtain one at mozilla.org/MPL/2.0/. module xc_f03_lib_m use, intrinsic :: iso_c_binding implicit none private public :: & ! version xc_f03_version, & xc_f03_version_string, & ! literature reference xc_f03_reference, & xc_f03_reference_doi, & xc_f03_reference_key, & ! func_info xc_f03_func_info_t, & xc_f03_func_info_get_number, & xc_f03_func_info_get_kind, & xc_f03_func_info_get_name, & xc_f03_func_info_get_family, & xc_f03_func_info_get_references, & xc_f03_func_info_get_flags, & xc_f03_func_info_get_n_ext_params, & xc_f03_func_info_get_ext_params_name, & xc_f03_func_info_get_ext_params_description, & xc_f03_func_info_get_ext_params_default_value, & ! func_reference xc_f03_func_reference_t, & xc_f03_func_reference_get_ref, & xc_f03_func_reference_get_doi, & xc_f03_func_reference_get_key, & xc_f03_func_reference_get_bibtex, & ! func xc_f03_func_t, & xc_f03_func_init, & xc_f03_func_end, & xc_f03_func_get_info, & xc_f03_functional_get_name, & xc_f03_functional_get_number, & xc_f03_family_from_id, & xc_f03_number_of_functionals, & xc_f03_maximum_name_length, & xc_f03_available_functional_numbers, & xc_f03_available_functional_names, & xc_f03_func_set_dens_threshold, & xc_f03_func_set_zeta_threshold, & xc_f03_func_set_sigma_threshold, & xc_f03_func_set_tau_threshold, & xc_f03_func_set_ext_params, & xc_f03_func_set_ext_params_name, & ! mixed functional interfaces xc_f03_num_aux_funcs, & xc_f03_aux_func_ids, & xc_f03_aux_func_weights, & ! lda xc_f03_lda, & xc_f03_lda_exc, & xc_f03_lda_exc_vxc, & xc_f03_lda_exc_vxc_fxc, & xc_f03_lda_exc_vxc_fxc_kxc, & xc_f03_lda_vxc, & xc_f03_lda_vxc_fxc, & xc_f03_lda_vxc_fxc_kxc, & xc_f03_lda_fxc, & xc_f03_lda_kxc, & xc_f03_lda_lxc, & ! gga xc_f03_gga, & xc_f03_gga_exc, & xc_f03_gga_exc_vxc, & xc_f03_gga_exc_vxc_fxc, & xc_f03_gga_exc_vxc_fxc_kxc, & xc_f03_gga_vxc, & xc_f03_gga_vxc_fxc, & xc_f03_gga_vxc_fxc_kxc, & xc_f03_gga_fxc, & xc_f03_gga_kxc, & xc_f03_gga_lxc, & xc_f03_gga_ak13_get_asymptotic, & xc_f03_hyb_exx_coef, & xc_f03_hyb_cam_coef, & xc_f03_nlc_coef, & ! mgga xc_f03_mgga, & xc_f03_mgga_exc, & xc_f03_mgga_exc_vxc, & xc_f03_mgga_exc_vxc_fxc, & xc_f03_mgga_exc_vxc_fxc_kxc, & xc_f03_mgga_vxc, & xc_f03_mgga_vxc_fxc, & xc_f03_mgga_vxc_fxc_kxc, & xc_f03_mgga_fxc, & xc_f03_mgga_kxc, & xc_f03_mgga_lxc integer(c_int), parameter, public :: & XC_UNPOLARIZED = 1, & ! Spin unpolarized XC_POLARIZED = 2 ! Spin polarized integer(c_int), parameter, public :: & XC_NON_RELATIVISTIC = 0, & ! Functional includes or not relativistic XC_RELATIVISTIC = 1 ! corrections. Only available in some functionals. ! Kinds integer(c_int), parameter, public :: & XC_EXCHANGE = 0, & XC_CORRELATION = 1, & XC_EXCHANGE_CORRELATION = 2, & XC_KINETIC = 3 ! Families of xc functionals integer(c_int), parameter, public :: & XC_FAMILY_UNKNOWN = -1, & XC_FAMILY_NONE = 0, & XC_FAMILY_LDA = 1, & XC_FAMILY_GGA = 2, & XC_FAMILY_MGGA = 4, & XC_FAMILY_LCA = 8, & XC_FAMILY_OEP = 16, & XC_FAMILY_HYB_GGA = 32, & XC_FAMILY_HYB_MGGA = 64, & XC_FAMILY_HYB_LDA = 128 integer(c_int), parameter, public :: & XC_FLAGS_HAVE_EXC = 1, & XC_FLAGS_HAVE_VXC = 2, & XC_FLAGS_HAVE_FXC = 4, & XC_FLAGS_HAVE_KXC = 8, & XC_FLAGS_HAVE_LXC = 16, & XC_FLAGS_HAVE_ALL = 31, & ! The most common case XC_FLAGS_1D = 32, & XC_FLAGS_2D = 64, & XC_FLAGS_3D = 128, & XC_FLAGS_HYB_CAM = 256, & XC_FLAGS_HYB_CAMY = 512, & XC_FLAGS_VV10 = 1024, & XC_FLAGS_HYB_LC = 2048, & XC_FLAGS_HYB_LCY = 4096, & XC_FLAGS_STABLE = 8192, & XC_FLAGS_DEVELOPMENT = 16384, & XC_FLAGS_NEEDS_LAPLACIAN = 32768 integer(c_int), parameter, public :: & XC_TAU_EXPLICIT = 0, & XC_TAU_EXPANSION = 1 integer(c_int), parameter, public :: & XC_MAX_REFERENCES = 5 ! List of functionals ! Slater exchange integer(c_int), parameter, public :: XC_LDA_X = 1 ! Wigner integer(c_int), parameter, public :: XC_LDA_C_WIGNER = 2 ! Random Phase Approximation (RPA) integer(c_int), parameter, public :: XC_LDA_C_RPA = 3 ! Hedin & Lundqvist integer(c_int), parameter, public :: XC_LDA_C_HL = 4 ! Gunnarson & Lundqvist integer(c_int), parameter, public :: XC_LDA_C_GL = 5 ! Slaters Xalpha integer(c_int), parameter, public :: XC_LDA_C_XALPHA = 6 ! Vosko, Wilk & Nusair (VWN5) integer(c_int), parameter, public :: XC_LDA_C_VWN = 7 ! Vosko, Wilk & Nusair (VWN5_RPA) integer(c_int), parameter, public :: XC_LDA_C_VWN_RPA = 8 ! Perdew & Zunger integer(c_int), parameter, public :: XC_LDA_C_PZ = 9 ! Perdew & Zunger (Modified) integer(c_int), parameter, public :: XC_LDA_C_PZ_MOD = 10 ! Ortiz & Ballone (PZ parametrization) integer(c_int), parameter, public :: XC_LDA_C_OB_PZ = 11 ! Perdew & Wang integer(c_int), parameter, public :: XC_LDA_C_PW = 12 ! Perdew & Wang (modified) integer(c_int), parameter, public :: XC_LDA_C_PW_MOD = 13 ! Ortiz & Ballone (PW parametrization) integer(c_int), parameter, public :: XC_LDA_C_OB_PW = 14 ! AMGB (for 2D systems) integer(c_int), parameter, public :: XC_LDA_C_2D_AMGB = 15 ! PRM (for 2D systems) integer(c_int), parameter, public :: XC_LDA_C_2D_PRM = 16 ! von Barth & Hedin integer(c_int), parameter, public :: XC_LDA_C_VBH = 17 ! Casula, Sorella & Senatore integer(c_int), parameter, public :: XC_LDA_C_1D_CSC = 18 ! Slater exchange integer(c_int), parameter, public :: XC_LDA_X_2D = 19 ! Teter 93 integer(c_int), parameter, public :: XC_LDA_XC_TETER93 = 20 ! Exchange in 1D for an soft-Coulomb interaction integer(c_int), parameter, public :: XC_LDA_X_1D_SOFT = 21 ! Modified LSD (version 1) of Proynov and Salahub integer(c_int), parameter, public :: XC_LDA_C_ML1 = 22 ! Modified LSD (version 2) of Proynov and Salahub integer(c_int), parameter, public :: XC_LDA_C_ML2 = 23 ! Gombas integer(c_int), parameter, public :: XC_LDA_C_GOMBAS = 24 ! Perdew & Wang (fit to the RPA energy) integer(c_int), parameter, public :: XC_LDA_C_PW_RPA = 25 ! P-F Loos correlation LDA integer(c_int), parameter, public :: XC_LDA_C_1D_LOOS = 26 ! Ragot-Cortona integer(c_int), parameter, public :: XC_LDA_C_RC04 = 27 ! Vosko, Wilk & Nusair (VWN1) integer(c_int), parameter, public :: XC_LDA_C_VWN_1 = 28 ! Vosko, Wilk & Nusair (VWN2) integer(c_int), parameter, public :: XC_LDA_C_VWN_2 = 29 ! Vosko, Wilk & Nusair (VWN3) integer(c_int), parameter, public :: XC_LDA_C_VWN_3 = 30 ! Vosko, Wilk & Nusair (VWN4) integer(c_int), parameter, public :: XC_LDA_C_VWN_4 = 31 ! Minnesota GAM exhange functional integer(c_int), parameter, public :: XC_GGA_X_GAM = 32 ! Minnesota GAM correlation functional integer(c_int), parameter, public :: XC_GGA_C_GAM = 33 ! HCTH-A integer(c_int), parameter, public :: XC_GGA_X_HCTH_A = 34 ! Engel and Vosko integer(c_int), parameter, public :: XC_GGA_X_EV93 = 35 ! Dispersionless Density Functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_DLDF = 36 ! Dispersionless Density Functional integer(c_int), parameter, public :: XC_MGGA_C_DLDF = 37 ! Burke, Cancio, Gould, and Pittalis integer(c_int), parameter, public :: XC_GGA_X_BCGP = 38 ! acGGA, asymptotically corrected GGA correlation integer(c_int), parameter, public :: XC_GGA_C_ACGGA = 39 ! lambda_OC2(N) version of PBE integer(c_int), parameter, public :: XC_GGA_X_LAMBDA_OC2_N = 40 ! Revised Becke 86 with modified gradient correction integer(c_int), parameter, public :: XC_GGA_X_B86_R = 41 ! Zhao, Levy & Parr, Eq. (21) integer(c_int), parameter, public :: XC_MGGA_XC_ZLP = 42 ! Zhao, Levy & Parr, Eq. (20) integer(c_int), parameter, public :: XC_LDA_XC_ZLP = 43 ! lambda_CH(N) version of PBE integer(c_int), parameter, public :: XC_GGA_X_LAMBDA_CH_N = 44 ! lambda_LO(N) version of PBE integer(c_int), parameter, public :: XC_GGA_X_LAMBDA_LO_N = 45 ! HJS screened exchange B88 corrected version integer(c_int), parameter, public :: XC_GGA_X_HJS_B88_V2 = 46 ! Chiodo et al integer(c_int), parameter, public :: XC_GGA_C_Q2D = 47 ! Chiodo et al integer(c_int), parameter, public :: XC_GGA_X_Q2D = 48 ! Reparametrized PBE by del Campo, Gazquez, Trickey & Vela integer(c_int), parameter, public :: XC_GGA_X_PBE_MOL = 49 ! Thomas-Fermi kinetic energy integer(c_int), parameter, public :: XC_LDA_K_TF = 50 ! Lee and Parr Gaussian ansatz for the kinetic energy integer(c_int), parameter, public :: XC_LDA_K_LP = 51 ! Thomas-Fermi plus von Weiszaecker correction integer(c_int), parameter, public :: XC_GGA_K_TFVW = 52 ! interpolated version of revAPBE integer(c_int), parameter, public :: XC_GGA_K_REVAPBEINT = 53 ! interpolated version of APBE integer(c_int), parameter, public :: XC_GGA_K_APBEINT = 54 ! revised APBE integer(c_int), parameter, public :: XC_GGA_K_REVAPBE = 55 ! Armiento & Kuemmel 2013 integer(c_int), parameter, public :: XC_GGA_X_AK13 = 56 ! Meyer, Wang, and Young integer(c_int), parameter, public :: XC_GGA_K_MEYER = 57 ! Berland and Hyldgaard integer(c_int), parameter, public :: XC_GGA_X_LV_RPW86 = 58 ! PBE revised by Tognetti et al integer(c_int), parameter, public :: XC_GGA_X_PBE_TCA = 59 ! PBE for hybrid interfaces integer(c_int), parameter, public :: XC_GGA_X_PBEINT = 60 ! spin-dependent gradient correction to PBEint integer(c_int), parameter, public :: XC_GGA_C_ZPBEINT = 61 ! PBE for hybrid interfaces integer(c_int), parameter, public :: XC_GGA_C_PBEINT = 62 ! spin-dependent gradient correction to PBEsol integer(c_int), parameter, public :: XC_GGA_C_ZPBESOL = 63 ! oTPSS-D functional of Goerigk and Grimme integer(c_int), parameter, public :: XC_MGGA_XC_OTPSS_D = 64 ! oPBE-D functional of Goerigk and Grimme integer(c_int), parameter, public :: XC_GGA_XC_OPBE_D = 65 ! oPWLYP-D functional of Goerigk and Grimme integer(c_int), parameter, public :: XC_GGA_XC_OPWLYP_D = 66 ! oBLYP-D functional of Goerigk and Grimme integer(c_int), parameter, public :: XC_GGA_XC_OBLYP_D = 67 ! VMT{8,4} with constraint satisfaction with mu = mu_GE integer(c_int), parameter, public :: XC_GGA_X_VMT84_GE = 68 ! VMT{8,4} with constraint satisfaction with mu = mu_PBE integer(c_int), parameter, public :: XC_GGA_X_VMT84_PBE = 69 ! Vela, Medel, and Trickey with mu = mu_GE integer(c_int), parameter, public :: XC_GGA_X_VMT_GE = 70 ! Vela, Medel, and Trickey with mu = mu_PBE integer(c_int), parameter, public :: XC_GGA_X_VMT_PBE = 71 ! Colle and Salvetti integer(c_int), parameter, public :: XC_MGGA_C_CS = 72 ! Minnesota MN12-SX correlation functional integer(c_int), parameter, public :: XC_MGGA_C_MN12_SX = 73 ! Minnesota MN12-L correlation functional integer(c_int), parameter, public :: XC_MGGA_C_MN12_L = 74 ! Minnesota M11-L correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M11_L = 75 ! Minnesota M11 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M11 = 76 ! Minnesota M08-SO correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M08_SO = 77 ! Minnesota M08 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M08_HX = 78 ! Minnesota N12-SX correlation functional integer(c_int), parameter, public :: XC_GGA_C_N12_SX = 79 ! Minnesota N12 correlation functional integer(c_int), parameter, public :: XC_GGA_C_N12 = 80 ! Minnesota N12-SX exchange functional integer(c_int), parameter, public :: XC_HYB_GGA_X_N12_SX = 81 ! Minnesota N12 exchange functional integer(c_int), parameter, public :: XC_GGA_X_N12 = 82 ! regularized TPSS correlation integer(c_int), parameter, public :: XC_GGA_C_REGTPSS = 83 ! one-parameter progressive functional (Xalpha version) integer(c_int), parameter, public :: XC_GGA_C_OP_XALPHA = 84 ! one-parameter progressive functional (G96 version) integer(c_int), parameter, public :: XC_GGA_C_OP_G96 = 85 ! one-parameter progressive functional (PBE version) integer(c_int), parameter, public :: XC_GGA_C_OP_PBE = 86 ! one-parameter progressive functional (B88 version) integer(c_int), parameter, public :: XC_GGA_C_OP_B88 = 87 ! Filatov & Thiel correlation integer(c_int), parameter, public :: XC_GGA_C_FT97 = 88 ! PBE correlation to be used with the SSB exchange integer(c_int), parameter, public :: XC_GGA_C_SPBE = 89 ! Swart, Sola and Bickelhaupt correction to PBE integer(c_int), parameter, public :: XC_GGA_X_SSB_SW = 90 ! Swart, Sola and Bickelhaupt integer(c_int), parameter, public :: XC_GGA_X_SSB = 91 ! Swart, Sola and Bickelhaupt dispersion integer(c_int), parameter, public :: XC_GGA_X_SSB_D = 92 ! HCTH/407+ integer(c_int), parameter, public :: XC_GGA_XC_HCTH_407P = 93 ! HCTH p=7/6 integer(c_int), parameter, public :: XC_GGA_XC_HCTH_P76 = 94 ! HCTH p=1/4 integer(c_int), parameter, public :: XC_GGA_XC_HCTH_P14 = 95 ! Becke 97 GGA-1 integer(c_int), parameter, public :: XC_GGA_XC_B97_GGA1 = 96 ! HCTH-A integer(c_int), parameter, public :: XC_GGA_C_HCTH_A = 97 ! BPCCAC (GRAC for the energy) integer(c_int), parameter, public :: XC_GGA_X_BPCCAC = 98 ! Tognetti, Cortona, Adamo (revised) integer(c_int), parameter, public :: XC_GGA_C_REVTCA = 99 ! Tognetti, Cortona, Adamo integer(c_int), parameter, public :: XC_GGA_C_TCA = 100 ! Perdew, Burke & Ernzerhof integer(c_int), parameter, public :: XC_GGA_X_PBE = 101 ! Revised PBE from Zhang & Yang integer(c_int), parameter, public :: XC_GGA_X_PBE_R = 102 ! Becke 86 integer(c_int), parameter, public :: XC_GGA_X_B86 = 103 ! Becke 86 with modified gradient correction integer(c_int), parameter, public :: XC_GGA_X_B86_MGC = 105 ! Becke 88 integer(c_int), parameter, public :: XC_GGA_X_B88 = 106 ! Gill 96 integer(c_int), parameter, public :: XC_GGA_X_G96 = 107 ! Perdew & Wang 86 integer(c_int), parameter, public :: XC_GGA_X_PW86 = 108 ! Perdew & Wang 91 integer(c_int), parameter, public :: XC_GGA_X_PW91 = 109 ! Handy & Cohen OPTX 01 integer(c_int), parameter, public :: XC_GGA_X_OPTX = 110 ! dePristo & Kress 87 version R1 integer(c_int), parameter, public :: XC_GGA_X_DK87_R1 = 111 ! dePristo & Kress 87 version R2 integer(c_int), parameter, public :: XC_GGA_X_DK87_R2 = 112 ! Lacks & Gordon 93 integer(c_int), parameter, public :: XC_GGA_X_LG93 = 113 ! Filatov & Thiel 97 (version A) integer(c_int), parameter, public :: XC_GGA_X_FT97_A = 114 ! Filatov & Thiel 97 (version B) integer(c_int), parameter, public :: XC_GGA_X_FT97_B = 115 ! Perdew, Burke & Ernzerhof SOL integer(c_int), parameter, public :: XC_GGA_X_PBE_SOL = 116 ! Hammer, Hansen, and Norskov integer(c_int), parameter, public :: XC_GGA_X_RPBE = 117 ! Wu & Cohen integer(c_int), parameter, public :: XC_GGA_X_WC = 118 ! mPW91 of Adamo & Barone integer(c_int), parameter, public :: XC_GGA_X_MPW91 = 119 ! Armiento & Mattsson 05 integer(c_int), parameter, public :: XC_GGA_X_AM05 = 120 ! Madsen 07 integer(c_int), parameter, public :: XC_GGA_X_PBEA = 121 ! Adamo & Barone modification to PBE integer(c_int), parameter, public :: XC_GGA_X_MPBE = 122 ! Extended PBE by Xu & Goddard III integer(c_int), parameter, public :: XC_GGA_X_XPBE = 123 ! Becke 86 with modified gradient correction for 2D integer(c_int), parameter, public :: XC_GGA_X_2D_B86_MGC = 124 ! Bayesian best fit for the enhancement factor integer(c_int), parameter, public :: XC_GGA_X_BAYESIAN = 125 ! Reparametrized PBE by Pedroza, Silva & Capelle integer(c_int), parameter, public :: XC_GGA_X_PBE_JSJR = 126 ! Becke 88 in 2D integer(c_int), parameter, public :: XC_GGA_X_2D_B88 = 127 ! Becke 86 in 2D integer(c_int), parameter, public :: XC_GGA_X_2D_B86 = 128 ! Perdew, Burke & Ernzerhof in 2D integer(c_int), parameter, public :: XC_GGA_X_2D_PBE = 129 ! Perdew, Burke & Ernzerhof integer(c_int), parameter, public :: XC_GGA_C_PBE = 130 ! Lee, Yang & Parr integer(c_int), parameter, public :: XC_GGA_C_LYP = 131 ! Perdew 86 integer(c_int), parameter, public :: XC_GGA_C_P86 = 132 ! Perdew, Burke & Ernzerhof SOL integer(c_int), parameter, public :: XC_GGA_C_PBE_SOL = 133 ! Perdew & Wang 91 integer(c_int), parameter, public :: XC_GGA_C_PW91 = 134 ! Armiento & Mattsson 05 integer(c_int), parameter, public :: XC_GGA_C_AM05 = 135 ! Extended PBE by Xu & Goddard III integer(c_int), parameter, public :: XC_GGA_C_XPBE = 136 ! Langreth & Mehl integer(c_int), parameter, public :: XC_GGA_C_LM = 137 ! Reparametrized PBE by Pedroza, Silva & Capelle integer(c_int), parameter, public :: XC_GGA_C_PBE_JRGX = 138 ! opt-Becke 88 for vdW integer(c_int), parameter, public :: XC_GGA_X_OPTB88_VDW = 139 ! Reparametrized PBE for vdW integer(c_int), parameter, public :: XC_GGA_X_PBEK1_VDW = 140 ! Reparametrized PBE for vdW integer(c_int), parameter, public :: XC_GGA_X_OPTPBE_VDW = 141 ! Regularized PBE integer(c_int), parameter, public :: XC_GGA_X_RGE2 = 142 ! Regularized PBE integer(c_int), parameter, public :: XC_GGA_C_RGE2 = 143 ! Refitted Perdew & Wang 86 integer(c_int), parameter, public :: XC_GGA_X_RPW86 = 144 ! Exchange part of Keal and Tozer version 1 integer(c_int), parameter, public :: XC_GGA_X_KT1 = 145 ! Keal and Tozer, version 2 integer(c_int), parameter, public :: XC_GGA_XC_KT2 = 146 ! Wilson & Levy integer(c_int), parameter, public :: XC_GGA_C_WL = 147 ! Wilson & Ivanov integer(c_int), parameter, public :: XC_GGA_C_WI = 148 ! Modified Becke 88 for proton transfer integer(c_int), parameter, public :: XC_GGA_X_MB88 = 149 ! Second-order generalized gradient approximation integer(c_int), parameter, public :: XC_GGA_X_SOGGA = 150 ! Second-order generalized gradient approximation 2011 integer(c_int), parameter, public :: XC_GGA_X_SOGGA11 = 151 ! Second-order generalized gradient approximation 2011 integer(c_int), parameter, public :: XC_GGA_C_SOGGA11 = 152 ! Wilson & Ivanov initial version integer(c_int), parameter, public :: XC_GGA_C_WI0 = 153 ! Tozer and Handy v. 1 integer(c_int), parameter, public :: XC_GGA_XC_TH1 = 154 ! Tozer and Handy v. 2 integer(c_int), parameter, public :: XC_GGA_XC_TH2 = 155 ! Tozer and Handy v. 3 integer(c_int), parameter, public :: XC_GGA_XC_TH3 = 156 ! Tozer and Handy v. 4 integer(c_int), parameter, public :: XC_GGA_XC_TH4 = 157 ! C09x to be used with the VdW of Rutgers-Chalmers integer(c_int), parameter, public :: XC_GGA_X_C09X = 158 ! To be used with HYB_GGA_X_SOGGA11_X integer(c_int), parameter, public :: XC_GGA_C_SOGGA11_X = 159 ! van Leeuwen & Baerends integer(c_int), parameter, public :: XC_GGA_X_LB = 160 ! HCTH/93 integer(c_int), parameter, public :: XC_GGA_XC_HCTH_93 = 161 ! HCTH/120 integer(c_int), parameter, public :: XC_GGA_XC_HCTH_120 = 162 ! HCTH/147 integer(c_int), parameter, public :: XC_GGA_XC_HCTH_147 = 163 ! HCTH/407 integer(c_int), parameter, public :: XC_GGA_XC_HCTH_407 = 164 ! EDF1 integer(c_int), parameter, public :: XC_GGA_XC_EDF1 = 165 ! XLYP integer(c_int), parameter, public :: XC_GGA_XC_XLYP = 166 ! Keal and Tozer, version 1 integer(c_int), parameter, public :: XC_GGA_XC_KT1 = 167 ! lsPBE, a PW91-like modification of PBE exchange integer(c_int), parameter, public :: XC_GGA_X_LSPBE = 168 ! lsRPBE, a PW91-like modification of RPBE integer(c_int), parameter, public :: XC_GGA_X_LSRPBE = 169 ! Becke 97-D integer(c_int), parameter, public :: XC_GGA_XC_B97_D = 170 ! Becke 86 reoptimized for use with vdW functional of Dion et al integer(c_int), parameter, public :: XC_GGA_X_OPTB86B_VDW = 171 ! Revised Minnesota M11 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_REVM11 = 172 ! PBE1W integer(c_int), parameter, public :: XC_GGA_XC_PBE1W = 173 ! mPWLYP1w integer(c_int), parameter, public :: XC_GGA_XC_MPWLYP1W = 174 ! PBELYP1W integer(c_int), parameter, public :: XC_GGA_XC_PBELYP1W = 175 ! acGGA+, asymptotically corrected GGA correlation+ integer(c_int), parameter, public :: XC_GGA_C_ACGGAP = 176 ! LDA hybrid exchange (LDA0) integer(c_int), parameter, public :: XC_HYB_LDA_XC_LDA0 = 177 ! CAM version of LDA0 integer(c_int), parameter, public :: XC_HYB_LDA_XC_CAM_LDA0 = 178 ! Becke 88 reoptimized with the 6-311G** basis set integer(c_int), parameter, public :: XC_GGA_X_B88_6311G = 179 ! Nearly correct asymptotic potential integer(c_int), parameter, public :: XC_GGA_X_NCAP = 180 ! NCAP exchange + P86 correlation integer(c_int), parameter, public :: XC_GGA_XC_NCAP = 181 ! van Leeuwen & Baerends modified integer(c_int), parameter, public :: XC_GGA_X_LBM = 182 ! Exchange form based on Ou-Yang and Levy v.2 integer(c_int), parameter, public :: XC_GGA_X_OL2 = 183 ! mu fixed from the semiclassical neutral atom integer(c_int), parameter, public :: XC_GGA_X_APBE = 184 ! mu fixed from the semiclassical neutral atom integer(c_int), parameter, public :: XC_GGA_K_APBE = 185 ! mu fixed from the semiclassical neutral atom integer(c_int), parameter, public :: XC_GGA_C_APBE = 186 ! Tran and Wesolowski set 1 (Table II) integer(c_int), parameter, public :: XC_GGA_K_TW1 = 187 ! Tran and Wesolowski set 2 (Table II) integer(c_int), parameter, public :: XC_GGA_K_TW2 = 188 ! Tran and Wesolowski set 3 (Table II) integer(c_int), parameter, public :: XC_GGA_K_TW3 = 189 ! Tran and Wesolowski set 4 (Table II) integer(c_int), parameter, public :: XC_GGA_K_TW4 = 190 ! Haas, Tran, Blaha, and Schwarz integer(c_int), parameter, public :: XC_GGA_X_HTBS = 191 ! Constantin et al based on the Airy gas integer(c_int), parameter, public :: XC_GGA_X_AIRY = 192 ! Local Airy Gas integer(c_int), parameter, public :: XC_GGA_X_LAG = 193 ! Functional for organometallic chemistry integer(c_int), parameter, public :: XC_GGA_XC_MOHLYP = 194 ! Functional for barrier heights integer(c_int), parameter, public :: XC_GGA_XC_MOHLYP2 = 195 ! Tozer and Handy v. FL integer(c_int), parameter, public :: XC_GGA_XC_TH_FL = 196 ! Tozer and Handy v. FC integer(c_int), parameter, public :: XC_GGA_XC_TH_FC = 197 ! Tozer and Handy v. FCFO integer(c_int), parameter, public :: XC_GGA_XC_TH_FCFO = 198 ! Tozer and Handy v. FCO integer(c_int), parameter, public :: XC_GGA_XC_TH_FCO = 199 ! Optimized correlation functional of Cohen and Handy integer(c_int), parameter, public :: XC_GGA_C_OPTC = 200 ! Local tau approximation integer(c_int), parameter, public :: XC_MGGA_X_LTA = 201 ! Tao, Perdew, Staroverov & Scuseria integer(c_int), parameter, public :: XC_MGGA_X_TPSS = 202 ! Minnesota M06-L exchange functional integer(c_int), parameter, public :: XC_MGGA_X_M06_L = 203 ! GVT4 (X part of VSXC) integer(c_int), parameter, public :: XC_MGGA_X_GVT4 = 204 ! tau-HCTH from Boese and Handy integer(c_int), parameter, public :: XC_MGGA_X_TAU_HCTH = 205 ! Becke-Roussel 89, gamma = 0.8 integer(c_int), parameter, public :: XC_MGGA_X_BR89 = 206 ! Becke & Johnson 06 integer(c_int), parameter, public :: XC_MGGA_X_BJ06 = 207 ! Tran & Blaha 09 integer(c_int), parameter, public :: XC_MGGA_X_TB09 = 208 ! Rasanen, Pittalis & Proetto 09 integer(c_int), parameter, public :: XC_MGGA_X_RPP09 = 209 ! Pittalis-Rasanen-Helbig-Gross 2007 integer(c_int), parameter, public :: XC_MGGA_X_2D_PRHG07 = 210 ! PRHG07 with Pittalis-Rasanen-Proetto 2010 correction integer(c_int), parameter, public :: XC_MGGA_X_2D_PRHG07_PRP10 = 211 ! revised Tao, Perdew, Staroverov & Scuseria integer(c_int), parameter, public :: XC_MGGA_X_REVTPSS = 212 ! Perdew, Kurth, Zupan, and Blaha integer(c_int), parameter, public :: XC_MGGA_X_PKZB = 213 ! Becke-Roussel 89, gamma = 1.0 integer(c_int), parameter, public :: XC_MGGA_X_BR89_1 = 214 ! Engel, Chevary, Macdonald and Vosko integer(c_int), parameter, public :: XC_GGA_X_ECMV92 = 215 ! Perdew, Burke & Ernzerhof based on VWN correlation integer(c_int), parameter, public :: XC_GGA_C_PBE_VWN = 216 ! Perdew 86 with more accurate value for ftilde integer(c_int), parameter, public :: XC_GGA_C_P86_FT = 217 ! RATIONAL$^{p}$ by Lehtomaki and Lopez-Acevedo (by default $p=3/2$, $C_{2}=0.7687$) integer(c_int), parameter, public :: XC_GGA_K_RATIONAL_P = 218 ! PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala integer(c_int), parameter, public :: XC_GGA_K_PG1 = 219 ! PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala integer(c_int), parameter, public :: XC_MGGA_K_PGSL025 = 220 ! MS exchange of Sun, Xiao, and Ruzsinszky integer(c_int), parameter, public :: XC_MGGA_X_MS0 = 221 ! MS1 exchange of Sun, et al integer(c_int), parameter, public :: XC_MGGA_X_MS1 = 222 ! MS2 exchange of Sun, et al integer(c_int), parameter, public :: XC_MGGA_X_MS2 = 223 ! MS2 hybrid exchange of Sun, et al integer(c_int), parameter, public :: XC_HYB_MGGA_X_MS2H = 224 ! Tsuneda and Hirao integer(c_int), parameter, public :: XC_MGGA_X_TH = 225 ! Minnesota M11-L exchange functional integer(c_int), parameter, public :: XC_MGGA_X_M11_L = 226 ! Minnesota MN12-L exchange functional integer(c_int), parameter, public :: XC_MGGA_X_MN12_L = 227 ! MS2 exchange of Sun, et al with revised value for c integer(c_int), parameter, public :: XC_MGGA_X_MS2_REV = 228 ! Cancio and Chou 2006 integer(c_int), parameter, public :: XC_MGGA_XC_CC06 = 229 ! Exchange for accurate virtual orbital energies integer(c_int), parameter, public :: XC_MGGA_X_MK00 = 230 ! Tao, Perdew, Staroverov & Scuseria integer(c_int), parameter, public :: XC_MGGA_C_TPSS = 231 ! VSXC (correlation part) integer(c_int), parameter, public :: XC_MGGA_C_VSXC = 232 ! Minnesota M06-L correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M06_L = 233 ! Minnesota M06-HF correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M06_HF = 234 ! Minnesota M06 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M06 = 235 ! Minnesota M06-2X correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M06_2X = 236 ! Minnesota M05 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M05 = 237 ! Minnesota M05-2X correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M05_2X = 238 ! Perdew, Kurth, Zupan, and Blaha integer(c_int), parameter, public :: XC_MGGA_C_PKZB = 239 ! Becke correlation 95 integer(c_int), parameter, public :: XC_MGGA_C_BC95 = 240 ! revised TPSS correlation integer(c_int), parameter, public :: XC_MGGA_C_REVTPSS = 241 ! TPSSLYP1W integer(c_int), parameter, public :: XC_MGGA_XC_TPSSLYP1W = 242 ! Exchange for accurate virtual orbital energies (v. B) integer(c_int), parameter, public :: XC_MGGA_X_MK00B = 243 ! functional with balanced localization integer(c_int), parameter, public :: XC_MGGA_X_BLOC = 244 ! Modified Tao, Perdew, Staroverov & Scuseria integer(c_int), parameter, public :: XC_MGGA_X_MODTPSS = 245 ! Semilocal dynamical correlation integer(c_int), parameter, public :: XC_GGA_C_PBELOC = 246 ! Semilocal dynamical correlation integer(c_int), parameter, public :: XC_MGGA_C_TPSSLOC = 247 ! Minnesota MN12-SX hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_MN12_SX = 248 ! mBEEF exchange integer(c_int), parameter, public :: XC_MGGA_X_MBEEF = 249 ! mBEEF-vdW exchange integer(c_int), parameter, public :: XC_MGGA_X_MBEEFVDW = 250 ! Tao and Mo 2016 correlation integer(c_int), parameter, public :: XC_MGGA_C_TM = 251 ! Perdew 86 based on VWN5 correlation integer(c_int), parameter, public :: XC_GGA_C_P86VWN = 252 ! Perdew 86 based on VWN5 correlation, with more accurate value for ftilde integer(c_int), parameter, public :: XC_GGA_C_P86VWN_FT = 253 ! B97M-V exchange-correlation functional integer(c_int), parameter, public :: XC_MGGA_XC_B97M_V = 254 ! Vydrov and Van Voorhis integer(c_int), parameter, public :: XC_GGA_XC_VV10 = 255 ! Jemmer-Knowles meta-GGA exchange integer(c_int), parameter, public :: XC_MGGA_X_JK = 256 ! MVS exchange of Sun, Perdew, and Ruzsinszky integer(c_int), parameter, public :: XC_MGGA_X_MVS = 257 ! PBE for formation energies integer(c_int), parameter, public :: XC_GGA_C_PBEFE = 258 ! Karasiev, Sjostrom, Dufty & Trickey integer(c_int), parameter, public :: XC_LDA_XC_KSDT = 259 ! Minnesota MN15-L exchange functional integer(c_int), parameter, public :: XC_MGGA_X_MN15_L = 260 ! Minnesota MN15-L correlation functional integer(c_int), parameter, public :: XC_MGGA_C_MN15_L = 261 ! one-parameter progressive functional (PW91 version) integer(c_int), parameter, public :: XC_GGA_C_OP_PW91 = 262 ! SCAN exchange of Sun, Ruzsinszky, and Perdew integer(c_int), parameter, public :: XC_MGGA_X_SCAN = 263 ! SCAN hybrid exchange (SCAN0) integer(c_int), parameter, public :: XC_HYB_MGGA_X_SCAN0 = 264 ! PBE for formation energies integer(c_int), parameter, public :: XC_GGA_X_PBEFE = 265 ! version of B97 by Cohen and Handy integer(c_int), parameter, public :: XC_HYB_GGA_XC_B97_1P = 266 ! SCAN correlation of Sun, Ruzsinszky, and Perdew integer(c_int), parameter, public :: XC_MGGA_C_SCAN = 267 ! Minnesota MN15 hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_MN15 = 268 ! Minnesota MN15 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_MN15 = 269 ! Correct Asymptotic Potential integer(c_int), parameter, public :: XC_GGA_X_CAP = 270 ! Non-empirical (excogitated) B88 functional of Becke and Elliott integer(c_int), parameter, public :: XC_GGA_X_EB88 = 271 ! Reparametrized PBE by del Campo, Gazquez, Trickey & Vela integer(c_int), parameter, public :: XC_GGA_C_PBE_MOL = 272 ! PBEmol0 integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE_MOL0 = 273 ! PBEsol0 integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE_SOL0 = 274 ! PBEbeta0 integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBEB0 = 275 ! PBEmolbeta0 integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE_MOLB0 = 276 ! gamma-TFvW form by Acharya et al [$g = 1 - 1.513/N^{0.35}]$ integer(c_int), parameter, public :: XC_GGA_K_ABSP3 = 277 ! gamma-TFvW form by Acharya et al [$g = l = 1/(1 + 1.332/N^{1/3})$] integer(c_int), parameter, public :: XC_GGA_K_ABSP4 = 278 ! Boese-Martin for kinetics integer(c_int), parameter, public :: XC_HYB_MGGA_X_BMK = 279 ! Boese-Martin correlation for kinetics integer(c_int), parameter, public :: XC_GGA_C_BMK = 280 ! correlation part of tau-hcth integer(c_int), parameter, public :: XC_GGA_C_TAU_HCTH = 281 ! Hybrid version of tau-HCTH integer(c_int), parameter, public :: XC_HYB_MGGA_X_TAU_HCTH = 282 ! correlation part of hyb-tau-hcth integer(c_int), parameter, public :: XC_GGA_C_HYB_TAU_HCTH = 283 ! Becke 2000 integer(c_int), parameter, public :: XC_MGGA_X_B00 = 284 ! BEEF-vdW exchange integer(c_int), parameter, public :: XC_GGA_X_BEEFVDW = 285 ! BEEF-vdW exchange-correlation integer(c_int), parameter, public :: XC_GGA_XC_BEEFVDW = 286 ! Chachiyo simple 2 parameter correlation integer(c_int), parameter, public :: XC_LDA_C_CHACHIYO = 287 ! high local exchange 2017 integer(c_int), parameter, public :: XC_MGGA_XC_HLE17 = 288 ! Liu-Parr correlation integer(c_int), parameter, public :: XC_LDA_C_LP96 = 289 ! PBE50 integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE50 = 290 ! Gradient-regulated connection-based correction for the PBE exchange integer(c_int), parameter, public :: XC_GGA_X_PBETRANS = 291 ! SCAN + rVV10 correlation integer(c_int), parameter, public :: XC_MGGA_C_SCAN_RVV10 = 292 ! Minnesota revM06-L exchange functional integer(c_int), parameter, public :: XC_MGGA_X_REVM06_L = 293 ! Minnesota revM06-L correlation functional integer(c_int), parameter, public :: XC_MGGA_C_REVM06_L = 294 ! Minnesota M08-HX hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M08_HX = 295 ! Minnesota M08-SO hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M08_SO = 296 ! Minnesota M11 hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M11 = 297 ! Chachiyo exchange integer(c_int), parameter, public :: XC_GGA_X_CHACHIYO = 298 ! TPSS for surface adsorption integer(c_int), parameter, public :: XC_MGGA_X_RTPSS = 299 ! MS2beta exchange of Furness and Sun integer(c_int), parameter, public :: XC_MGGA_X_MS2B = 300 ! MS2beta* exchange of Furness and Sun integer(c_int), parameter, public :: XC_MGGA_X_MS2BS = 301 ! MVSbeta exchange by Furness and Sun integer(c_int), parameter, public :: XC_MGGA_X_MVSB = 302 ! MVSbeta* exchange by Furness and Sun integer(c_int), parameter, public :: XC_MGGA_X_MVSBS = 303 ! Revised Minnesota M11 hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_REVM11 = 304 ! Revised Minnesota M06 hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_REVM06 = 305 ! Revised Minnesota M06 correlation functional integer(c_int), parameter, public :: XC_MGGA_C_REVM06 = 306 ! Chachiyo simple 2 parameter correlation with modified spin scaling integer(c_int), parameter, public :: XC_LDA_C_CHACHIYO_MOD = 307 ! Karasiev reparameterization of Chachiyo integer(c_int), parameter, public :: XC_LDA_C_KARASIEV_MOD = 308 ! Chachiyo simple GGA correlation integer(c_int), parameter, public :: XC_GGA_C_CHACHIYO = 309 ! Minnesota M06-SX short-range hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M06_SX = 310 ! Minnesota M06-SX correlation functional integer(c_int), parameter, public :: XC_MGGA_C_M06_SX = 311 ! Revised Swart, Sola and Bickelhaupt dispersion integer(c_int), parameter, public :: XC_GGA_X_REVSSB_D = 312 ! ccDF: coupled-cluster motivated density functional integer(c_int), parameter, public :: XC_GGA_C_CCDF = 313 ! HF + LYP correlation integer(c_int), parameter, public :: XC_HYB_GGA_XC_HFLYP = 314 ! B3P86, NWChem version integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3P86_NWCHEM = 315 ! PW91, alternate version with more digits integer(c_int), parameter, public :: XC_GGA_X_PW91_MOD = 316 ! Xie, Wu, and Zhao interpolation ansatz without fitting parameters integer(c_int), parameter, public :: XC_LDA_C_W20 = 317 ! Corrected KSDT by Karasiev, Dufty and Trickey integer(c_int), parameter, public :: XC_LDA_XC_CORRKSDT = 318 ! Filatov and Thiel 1998 meta-GGA exchange integer(c_int), parameter, public :: XC_MGGA_X_FT98 = 319 ! Perdew, Burke & Ernzerhof with less precise value for beta integer(c_int), parameter, public :: XC_GGA_X_PBE_MOD = 320 ! Perdew, Burke & Ernzerhof with parameter values used in Gaussian integer(c_int), parameter, public :: XC_GGA_X_PBE_GAUSSIAN = 321 ! Perdew, Burke & Ernzerhof with parameters from Gaussian integer(c_int), parameter, public :: XC_GGA_C_PBE_GAUSSIAN = 322 ! Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian integer(c_int), parameter, public :: XC_MGGA_C_TPSS_GAUSSIAN = 323 ! Nearly correct asymptotic potential revised integer(c_int), parameter, public :: XC_GGA_X_NCAPR = 324 ! relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds integer(c_int), parameter, public :: XC_HYB_GGA_XC_RELPBE0 = 325 ! Becke 97-3c by Grimme et. al. integer(c_int), parameter, public :: XC_GGA_XC_B97_3C = 327 ! Self-interaction corrected correlation functional by Schmidt et al integer(c_int), parameter, public :: XC_MGGA_C_CC = 387 ! Iso-orbital corrected LDA correlation by Lebeda et al integer(c_int), parameter, public :: XC_MGGA_C_CCALDA = 388 ! BR3P86 hybrid meta-GGA from Neumann and Handy integer(c_int), parameter, public :: XC_HYB_MGGA_XC_BR3P86 = 389 ! CASE21: Constrained And Smoothed semi-Empirical 2021 functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_CASE21 = 390 ! Revised regTM correlation by Jana et al integer(c_int), parameter, public :: XC_MGGA_C_RREGTM = 391 ! PBE-2X: PBE0 with 56% exact exchange integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE_2X = 392 ! PBE38: PBE0 with 3/8 = 37.5% exact exchange integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE38 = 393 ! B3LYP with VWN functional 3 instead of RPA integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3LYP3 = 394 ! CAM-O3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAM_O3LYP = 395 ! TPSS0 with 25% exact exchange integer(c_int), parameter, public :: XC_HYB_MGGA_XC_TPSS0 = 396 ! Becke 1994 meta-GGA correlation integer(c_int), parameter, public :: XC_MGGA_C_B94 = 397 ! Becke 1994 hybrid meta-GGA integer(c_int), parameter, public :: XC_HYB_MGGA_XC_B94_HYB = 398 ! wB97X-D3 range-separated functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_WB97X_D3 = 399 ! LC version of BLYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_BLYP = 400 ! The original (ACM, B3PW91) hybrid of Becke integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3PW91 = 401 ! B3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3LYP = 402 ! B3P86 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3P86 = 403 ! O3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_O3LYP = 404 ! mPW1K integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPW1K = 405 ! PBEH (PBE0) integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBEH = 406 ! Becke 97 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B97 = 407 ! Becke 97-1 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B97_1 = 408 ! APF hybrid functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_APF = 409 ! Becke 97-2 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B97_2 = 410 ! X3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_X3LYP = 411 ! B1WC integer(c_int), parameter, public :: XC_HYB_GGA_XC_B1WC = 412 ! Boese-Martin for Kinetics integer(c_int), parameter, public :: XC_HYB_GGA_XC_B97_K = 413 ! Becke 97-3 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B97_3 = 414 ! MPW3PW of Adamo & Barone integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPW3PW = 415 ! B1LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_B1LYP = 416 ! B1PW91 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B1PW91 = 417 ! mPW1PW integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPW1PW = 418 ! MPW3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPW3LYP = 419 ! SB98 (1a) integer(c_int), parameter, public :: XC_HYB_GGA_XC_SB98_1A = 420 ! SB98 (1b) integer(c_int), parameter, public :: XC_HYB_GGA_XC_SB98_1B = 421 ! SB98 (1c) integer(c_int), parameter, public :: XC_HYB_GGA_XC_SB98_1C = 422 ! SB98 (2a) integer(c_int), parameter, public :: XC_HYB_GGA_XC_SB98_2A = 423 ! SB98 (2b) integer(c_int), parameter, public :: XC_HYB_GGA_XC_SB98_2B = 424 ! SB98 (2c) integer(c_int), parameter, public :: XC_HYB_GGA_XC_SB98_2C = 425 ! Hybrid based on SOGGA11 form integer(c_int), parameter, public :: XC_HYB_GGA_X_SOGGA11_X = 426 ! HSE03 integer(c_int), parameter, public :: XC_HYB_GGA_XC_HSE03 = 427 ! HSE06 integer(c_int), parameter, public :: XC_HYB_GGA_XC_HSE06 = 428 ! HJS hybrid screened exchange PBE version integer(c_int), parameter, public :: XC_HYB_GGA_XC_HJS_PBE = 429 ! HJS hybrid screened exchange PBE_SOL version integer(c_int), parameter, public :: XC_HYB_GGA_XC_HJS_PBE_SOL = 430 ! HJS hybrid screened exchange B88 version integer(c_int), parameter, public :: XC_HYB_GGA_XC_HJS_B88 = 431 ! HJS hybrid screened exchange B97x version integer(c_int), parameter, public :: XC_HYB_GGA_XC_HJS_B97X = 432 ! CAM version of B3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAM_B3LYP = 433 ! CAM version of B3LYP, tuned for excitations and properties integer(c_int), parameter, public :: XC_HYB_GGA_XC_TUNED_CAM_B3LYP = 434 ! BHandH i.e. BHLYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_BHANDH = 435 ! BHandHLYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_BHANDHLYP = 436 ! B3LYP with RC04 LDA integer(c_int), parameter, public :: XC_HYB_GGA_XC_MB3LYP_RC04 = 437 ! Minnesota M05 hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M05 = 438 ! Minnesota M05-2X hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M05_2X = 439 ! Mixture of B88 with BC95 (B1B95) integer(c_int), parameter, public :: XC_HYB_MGGA_XC_B88B95 = 440 ! Mixture of B86 with BC95 integer(c_int), parameter, public :: XC_HYB_MGGA_XC_B86B95 = 441 ! Mixture of PW86 with BC95 integer(c_int), parameter, public :: XC_HYB_MGGA_XC_PW86B95 = 442 ! Mixture of B88 with BC95 from Zhao and Truhlar integer(c_int), parameter, public :: XC_HYB_MGGA_XC_BB1K = 443 ! Minnesota M06-HF hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M06_HF = 444 ! Mixture of mPW91 with BC95 from Zhao and Truhlar integer(c_int), parameter, public :: XC_HYB_MGGA_XC_MPW1B95 = 445 ! Mixture of mPW91 with BC95 for kinetics integer(c_int), parameter, public :: XC_HYB_MGGA_XC_MPWB1K = 446 ! Mixture of X with BC95 integer(c_int), parameter, public :: XC_HYB_MGGA_XC_X1B95 = 447 ! Mixture of X with BC95 for kinetics integer(c_int), parameter, public :: XC_HYB_MGGA_XC_XB1K = 448 ! Minnesota M06 hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M06 = 449 ! Minnesota M06-2X hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_M06_2X = 450 ! Mixture of PW91 with BC95 from Zhao and Truhlar integer(c_int), parameter, public :: XC_HYB_MGGA_XC_PW6B95 = 451 ! Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics integer(c_int), parameter, public :: XC_HYB_MGGA_XC_PWB6K = 452 ! MPW with 1 par. for metals/LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPWLYP1M = 453 ! Revised B3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_REVB3LYP = 454 ! CAMY version of BLYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAMY_BLYP = 455 ! PBE0-1/3 integer(c_int), parameter, public :: XC_HYB_GGA_XC_PBE0_13 = 456 ! TPSSh integer(c_int), parameter, public :: XC_HYB_MGGA_XC_TPSSH = 457 ! revTPSSh integer(c_int), parameter, public :: XC_HYB_MGGA_XC_REVTPSSH = 458 ! B3LYP* integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3LYPS = 459 ! Global hybrid for vertical ionization potentials integer(c_int), parameter, public :: XC_HYB_GGA_XC_QTP17 = 460 ! B3LYP-MCM1 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3LYP_MCM1 = 461 ! B3LYP-MCM2 integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3LYP_MCM2 = 462 ! wB97 range-separated functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_WB97 = 463 ! wB97X range-separated functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_WB97X = 464 ! Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert integer(c_int), parameter, public :: XC_HYB_GGA_XC_LRC_WPBEH = 465 ! wB97X-V range-separated functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_WB97X_V = 466 ! LCY version of PBE integer(c_int), parameter, public :: XC_HYB_GGA_XC_LCY_PBE = 467 ! LCY version of BLYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_LCY_BLYP = 468 ! Vydrov and Van Voorhis integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_VV10 = 469 ! CAMY version of B3LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAMY_B3LYP = 470 ! wB97X-D range-separated functional integer(c_int), parameter, public :: XC_HYB_GGA_XC_WB97X_D = 471 ! hPBEint integer(c_int), parameter, public :: XC_HYB_GGA_XC_HPBEINT = 472 ! Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert integer(c_int), parameter, public :: XC_HYB_GGA_XC_LRC_WPBE = 473 ! MVSh hybrid exchange functional integer(c_int), parameter, public :: XC_HYB_MGGA_X_MVSH = 474 ! B3LYP with VWN functional 5 instead of RPA integer(c_int), parameter, public :: XC_HYB_GGA_XC_B3LYP5 = 475 ! EDF2 integer(c_int), parameter, public :: XC_HYB_GGA_XC_EDF2 = 476 ! Correct Asymptotic Potential hybrid integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAP0 = 477 ! Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_WPBE = 478 ! HSE12 integer(c_int), parameter, public :: XC_HYB_GGA_XC_HSE12 = 479 ! HSE12 (short-range version) integer(c_int), parameter, public :: XC_HYB_GGA_XC_HSE12S = 480 ! HSEsol integer(c_int), parameter, public :: XC_HYB_GGA_XC_HSE_SOL = 481 ! CAM-B3LYP retuned using ionization potentials of water integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAM_QTP_01 = 482 ! mPW1LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPW1LYP = 483 ! mPW1PBE integer(c_int), parameter, public :: XC_HYB_GGA_XC_MPW1PBE = 484 ! Kang-Musgrave hybrid integer(c_int), parameter, public :: XC_HYB_GGA_XC_KMLYP = 485 ! Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_WPBE_WHS = 486 ! Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_WPBEH_WHS = 487 ! Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_WPBE08_WHS = 488 ! Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_WPBESOL_WHS = 489 ! CAM-B3LYP retuned using ionization potentials of water integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAM_QTP_00 = 490 ! CAM-B3LYP retuned using ionization potentials of water integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAM_QTP_02 = 491 ! CAM-B3LYP retuned using ionization potentials of water integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_QTP = 492 ! Regularized SCAN exchange by Bartok and Yates integer(c_int), parameter, public :: XC_MGGA_X_RSCAN = 493 ! Regularized SCAN correlation by Bartok and Yates integer(c_int), parameter, public :: XC_MGGA_C_RSCAN = 494 ! Swart 2012 GGA exchange integer(c_int), parameter, public :: XC_GGA_X_S12G = 495 ! Swart 2012 hybrid exchange integer(c_int), parameter, public :: XC_HYB_GGA_X_S12H = 496 ! Re-regularized SCAN exchange by Furness et al integer(c_int), parameter, public :: XC_MGGA_X_R2SCAN = 497 ! Re-regularized SCAN correlation by Furness et al integer(c_int), parameter, public :: XC_MGGA_C_R2SCAN = 498 ! BLYP35 integer(c_int), parameter, public :: XC_HYB_GGA_XC_BLYP35 = 499 ! von Weiszaecker correction to Thomas-Fermi integer(c_int), parameter, public :: XC_GGA_K_VW = 500 ! Second-order gradient expansion of the kinetic energy density integer(c_int), parameter, public :: XC_GGA_K_GE2 = 501 ! TF-lambda-vW form by Golden (l = 13/45) integer(c_int), parameter, public :: XC_GGA_K_GOLDEN = 502 ! TF-lambda-vW form by Yonei and Tomishima (l = 1/5) integer(c_int), parameter, public :: XC_GGA_K_YT65 = 503 ! TF-lambda-vW form by Baltin (l = 5/9) integer(c_int), parameter, public :: XC_GGA_K_BALTIN = 504 ! TF-lambda-vW form by Lieb (l = 0.185909191) integer(c_int), parameter, public :: XC_GGA_K_LIEB = 505 ! gamma-TFvW form by Acharya et al [$g = 1 - 1.412/N^{1/3}$] integer(c_int), parameter, public :: XC_GGA_K_ABSP1 = 506 ! gamma-TFvW form by Acharya et al [$g = 1 - 1.332/N^{1/3}$] integer(c_int), parameter, public :: XC_GGA_K_ABSP2 = 507 ! gamma-TFvW form by Gazquez and Robles integer(c_int), parameter, public :: XC_GGA_K_GR = 508 ! gamma-TFvW form by Ludena integer(c_int), parameter, public :: XC_GGA_K_LUDENA = 509 ! gamma-TFvW form by Ghosh and Parr integer(c_int), parameter, public :: XC_GGA_K_GP85 = 510 ! Pearson 1992 integer(c_int), parameter, public :: XC_GGA_K_PEARSON = 511 ! Ou-Yang and Levy v.1 integer(c_int), parameter, public :: XC_GGA_K_OL1 = 512 ! Ou-Yang and Levy v.2 integer(c_int), parameter, public :: XC_GGA_K_OL2 = 513 ! Fuentealba & Reyes (B88 version) integer(c_int), parameter, public :: XC_GGA_K_FR_B88 = 514 ! Fuentealba & Reyes (PW86 version) integer(c_int), parameter, public :: XC_GGA_K_FR_PW86 = 515 ! DePristo and Kress integer(c_int), parameter, public :: XC_GGA_K_DK = 516 ! Perdew integer(c_int), parameter, public :: XC_GGA_K_PERDEW = 517 ! Vitos, Skriver, and Kollar integer(c_int), parameter, public :: XC_GGA_K_VSK = 518 ! Vitos, Johansson, Kollar, and Skriver integer(c_int), parameter, public :: XC_GGA_K_VJKS = 519 ! Ernzerhof integer(c_int), parameter, public :: XC_GGA_K_ERNZERHOF = 520 ! Lembarki & Chermette integer(c_int), parameter, public :: XC_GGA_K_LC94 = 521 ! Lee, Lee & Parr integer(c_int), parameter, public :: XC_GGA_K_LLP = 522 ! Thakkar 1992 integer(c_int), parameter, public :: XC_GGA_K_THAKKAR = 523 ! short-range part of the PBE (default w=0 gives PBEh) integer(c_int), parameter, public :: XC_GGA_X_WPBEH = 524 ! HJS screened exchange PBE version integer(c_int), parameter, public :: XC_GGA_X_HJS_PBE = 525 ! HJS screened exchange PBE_SOL version integer(c_int), parameter, public :: XC_GGA_X_HJS_PBE_SOL = 526 ! HJS screened exchange B88 version integer(c_int), parameter, public :: XC_GGA_X_HJS_B88 = 527 ! HJS screened exchange B97x version integer(c_int), parameter, public :: XC_GGA_X_HJS_B97X = 528 ! Short-range recipe for B88 functional - erf integer(c_int), parameter, public :: XC_GGA_X_ITYH = 529 ! Short-range recipe for B88 functional - Yukawa integer(c_int), parameter, public :: XC_GGA_X_SFAT = 530 ! wB97M-V exchange-correlation functional integer(c_int), parameter, public :: XC_HYB_MGGA_XC_WB97M_V = 531 ! Slater exchange with relativistic corrections integer(c_int), parameter, public :: XC_LDA_X_REL = 532 ! Semiclassical GGA at fourth order integer(c_int), parameter, public :: XC_GGA_X_SG4 = 533 ! Semiclassical GGA at fourth order integer(c_int), parameter, public :: XC_GGA_C_SG4 = 534 ! Gilbert and Gill 1999 integer(c_int), parameter, public :: XC_GGA_X_GG99 = 535 ! LDA constructed from slab-like systems of 1 electron integer(c_int), parameter, public :: XC_LDA_XC_1D_EHWLRG_1 = 536 ! LDA constructed from slab-like systems of 2 electrons integer(c_int), parameter, public :: XC_LDA_XC_1D_EHWLRG_2 = 537 ! LDA constructed from slab-like systems of 3 electrons integer(c_int), parameter, public :: XC_LDA_XC_1D_EHWLRG_3 = 538 ! PBE power integer(c_int), parameter, public :: XC_GGA_X_PBEPOW = 539 ! Tao and Mo 2016 exchange integer(c_int), parameter, public :: XC_MGGA_X_TM = 540 ! meta-GGA version of VT{8,4} GGA integer(c_int), parameter, public :: XC_MGGA_X_VT84 = 541 ! TPSS with correct surface asymptotics integer(c_int), parameter, public :: XC_MGGA_X_SA_TPSS = 542 ! Perdew and Constantin 2007 integer(c_int), parameter, public :: XC_MGGA_K_PC07 = 543 ! Gilbert and Gill 1999 (mixed) integer(c_int), parameter, public :: XC_GGA_X_KGG99 = 544 ! high local exchange 2016 integer(c_int), parameter, public :: XC_GGA_XC_HLE16 = 545 ! Short-range LDA exchange with error function kernel (erfc) integer(c_int), parameter, public :: XC_LDA_X_ERF = 546 ! Lee-Parr reparametrization A integer(c_int), parameter, public :: XC_LDA_XC_LP_A = 547 ! Lee-Parr reparametrization B integer(c_int), parameter, public :: XC_LDA_XC_LP_B = 548 ! Rae self-energy corrected exchange integer(c_int), parameter, public :: XC_LDA_X_RAE = 549 ! Wigner including kinetic energy contribution integer(c_int), parameter, public :: XC_LDA_K_ZLP = 550 ! McWeeny 76 integer(c_int), parameter, public :: XC_LDA_C_MCWEENY = 551 ! Brual & Rothstein 78 integer(c_int), parameter, public :: XC_LDA_C_BR78 = 552 ! GGA component of SCAN integer(c_int), parameter, public :: XC_GGA_C_SCAN_E0 = 553 ! Proynov and Kong 2009 integer(c_int), parameter, public :: XC_LDA_C_PK09 = 554 ! GapC integer(c_int), parameter, public :: XC_GGA_C_GAPC = 555 ! Gaploc integer(c_int), parameter, public :: XC_GGA_C_GAPLOC = 556 ! another spin-dependent correction to PBEint integer(c_int), parameter, public :: XC_GGA_C_ZVPBEINT = 557 ! another spin-dependent correction to PBEsol integer(c_int), parameter, public :: XC_GGA_C_ZVPBESOL = 558 ! Takkar and McCarthy reparametrization integer(c_int), parameter, public :: XC_GGA_C_TM_LYP = 559 ! Thakkar and McCarthy reparametrization integer(c_int), parameter, public :: XC_GGA_C_TM_PBE = 560 ! Wilson 94 (Eq. 25) integer(c_int), parameter, public :: XC_GGA_C_W94 = 561 ! Krieger, Chen, Iafrate, and Savin integer(c_int), parameter, public :: XC_MGGA_C_KCIS = 562 ! Hybrid based on KCIS integer(c_int), parameter, public :: XC_HYB_MGGA_XC_B0KCIS = 563 ! Lee & Parr, Eq. (56) integer(c_int), parameter, public :: XC_MGGA_XC_LP90 = 564 ! A dynamical correlation functional integer(c_int), parameter, public :: XC_GGA_C_CS1 = 565 ! MPW1KCIS for barrier heights integer(c_int), parameter, public :: XC_HYB_MGGA_XC_MPW1KCIS = 566 ! MPWKCIS1K for barrier heights integer(c_int), parameter, public :: XC_HYB_MGGA_XC_MPWKCIS1K = 567 ! PBE1KCIS for binding energies integer(c_int), parameter, public :: XC_HYB_MGGA_XC_PBE1KCIS = 568 ! TPSS1KCIS for thermochemistry and kinetics integer(c_int), parameter, public :: XC_HYB_MGGA_XC_TPSS1KCIS = 569 ! Becke 88 reoptimized to be used with tau1 integer(c_int), parameter, public :: XC_GGA_X_B88M = 570 ! Meta-GGA correlation by Becke integer(c_int), parameter, public :: XC_MGGA_C_B88 = 571 ! B5050LYP integer(c_int), parameter, public :: XC_HYB_GGA_XC_B5050LYP = 572 ! Wigner with corresponding LYP parameters integer(c_int), parameter, public :: XC_LDA_C_OW_LYP = 573 ! Optimized Wigner integer(c_int), parameter, public :: XC_LDA_C_OW = 574 ! GX functional of Loos integer(c_int), parameter, public :: XC_MGGA_X_GX = 575 ! PBE-GX functional of Loos integer(c_int), parameter, public :: XC_MGGA_X_PBE_GX = 576 ! Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz integer(c_int), parameter, public :: XC_LDA_XC_GDSMFB = 577 ! Gordon and Kim 1972 integer(c_int), parameter, public :: XC_LDA_C_GK72 = 578 ! Karasiev reparameterization of Chachiyo integer(c_int), parameter, public :: XC_LDA_C_KARASIEV = 579 ! Liu-Parr kinetic integer(c_int), parameter, public :: XC_LDA_K_LP96 = 580 ! revised SCAN integer(c_int), parameter, public :: XC_MGGA_X_REVSCAN = 581 ! revised SCAN integer(c_int), parameter, public :: XC_MGGA_C_REVSCAN = 582 ! revised SCAN hybrid exchange (SCAN0) integer(c_int), parameter, public :: XC_HYB_MGGA_X_REVSCAN0 = 583 ! SCAN + VV10 correlation integer(c_int), parameter, public :: XC_MGGA_C_SCAN_VV10 = 584 ! REVSCAN + VV10 correlation integer(c_int), parameter, public :: XC_MGGA_C_REVSCAN_VV10 = 585 ! Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8 integer(c_int), parameter, public :: XC_MGGA_X_BR89_EXPLICIT = 586 ! Keal and Tozer, version 3 integer(c_int), parameter, public :: XC_GGA_XC_KT3 = 587 ! Baer and Neuhauser, gamma=1 integer(c_int), parameter, public :: XC_HYB_LDA_XC_BN05 = 588 ! Livshits and Baer, empirical functional also used for IP tuning integer(c_int), parameter, public :: XC_HYB_GGA_XC_LB07 = 589 ! Long-range LDA correlation functional integer(c_int), parameter, public :: XC_LDA_C_PMGB06 = 590 ! Combined analytical theory with Monte Carlo sampling integer(c_int), parameter, public :: XC_GGA_K_GDS08 = 591 ! As GDS08 but for an electron gas with spin integer(c_int), parameter, public :: XC_GGA_K_GHDS10 = 592 ! Reparametrized GHDS10 integer(c_int), parameter, public :: XC_GGA_K_GHDS10R = 593 ! Trickey, Karasiev, and Vela integer(c_int), parameter, public :: XC_GGA_K_TKVLN = 594 ! Three parameter PBE-like expansion integer(c_int), parameter, public :: XC_GGA_K_PBE3 = 595 ! Four parameter PBE-like expansion integer(c_int), parameter, public :: XC_GGA_K_PBE4 = 596 ! Intermediate form between PBE3 and PBE4 integer(c_int), parameter, public :: XC_GGA_K_EXP4 = 597 ! Becke 98 integer(c_int), parameter, public :: XC_HYB_MGGA_XC_B98 = 598 ! Neural network LDA from Tozer et al integer(c_int), parameter, public :: XC_LDA_XC_TIH = 599 ! Exchange in 1D for an exponentially screened interaction integer(c_int), parameter, public :: XC_LDA_X_1D_EXPONENTIAL = 600 ! Short-range recipe for PBE functional - Yukawa integer(c_int), parameter, public :: XC_GGA_X_SFAT_PBE = 601 ! Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0 integer(c_int), parameter, public :: XC_MGGA_X_BR89_EXPLICIT_1 = 602 ! Regularized TPSS integer(c_int), parameter, public :: XC_MGGA_X_REGTPSS = 603 ! Functional derivative recovered from the stray LB94 potential integer(c_int), parameter, public :: XC_GGA_X_FD_LB94 = 604 ! Revised FD_LB94 integer(c_int), parameter, public :: XC_GGA_X_FD_REVLB94 = 605 ! PBEloc variation with enhanced compatibility with exact exchange integer(c_int), parameter, public :: XC_GGA_C_ZVPBELOC = 606 ! Hybrid based on APBE integer(c_int), parameter, public :: XC_HYB_GGA_XC_APBE0 = 607 ! Hybrid based in APBE and zvPBEloc integer(c_int), parameter, public :: XC_HYB_GGA_XC_HAPBE = 608 ! JS17 meta-GGA for 2D integer(c_int), parameter, public :: XC_MGGA_X_2D_JS17 = 609 ! Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction integer(c_int), parameter, public :: XC_HYB_GGA_XC_RCAM_B3LYP = 610 ! hybrid fitted to carbon NMR shifts integer(c_int), parameter, public :: XC_HYB_GGA_XC_WC04 = 611 ! hybrid fitted to proton NMR shifts integer(c_int), parameter, public :: XC_HYB_GGA_XC_WP04 = 612 ! Luo-Karasiev-Trickey GGA kinetic integer(c_int), parameter, public :: XC_GGA_K_LKT = 613 ! CAM version of B3LYP, tuned for TDDFT integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAMH_B3LYP = 614 ! Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al integer(c_int), parameter, public :: XC_HYB_GGA_XC_WHPBE0 = 615 ! Three parameter PBE-like expansion integer(c_int), parameter, public :: XC_GGA_K_PBE2 = 616 ! L0.4 by Laricchia et al integer(c_int), parameter, public :: XC_MGGA_K_L04 = 617 ! L0.6 by Laricchia et al integer(c_int), parameter, public :: XC_MGGA_K_L06 = 618 ! VT84F by Karasiev et al integer(c_int), parameter, public :: XC_GGA_K_VT84F = 619 ! LGAP by Constantin et al integer(c_int), parameter, public :: XC_GGA_K_LGAP = 620 ! Reduced derivative approximation by Karasiev et al integer(c_int), parameter, public :: XC_MGGA_K_RDA = 621 ! Short-range recipe for OPTX functional integer(c_int), parameter, public :: XC_GGA_X_ITYH_OPTX = 622 ! Short-range recipe for PBE functional integer(c_int), parameter, public :: XC_GGA_X_ITYH_PBE = 623 ! Short-range LYP by Ai, Fang, and Su integer(c_int), parameter, public :: XC_GGA_C_LYPR = 624 ! LC version of BLYP for electron affinities integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_BLYP_EA = 625 ! Regularized Tao and Mo exchange integer(c_int), parameter, public :: XC_MGGA_X_REGTM = 626 ! Second-order gradient expansion integer(c_int), parameter, public :: XC_MGGA_K_GEA2 = 627 ! Fourth-order gradient expansion integer(c_int), parameter, public :: XC_MGGA_K_GEA4 = 628 ! mGGA-rev functional by Cancio, Stewart, and Kuna (a=1) integer(c_int), parameter, public :: XC_MGGA_K_CSK1 = 629 ! mGGA-rev functional by Cancio, Stewart, and Kuna (a=4) integer(c_int), parameter, public :: XC_MGGA_K_CSK4 = 630 ! mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1) integer(c_int), parameter, public :: XC_MGGA_K_CSK_LOC1 = 631 ! mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4) integer(c_int), parameter, public :: XC_MGGA_K_CSK_LOC4 = 632 ! LGAP-GE by Constantin et al integer(c_int), parameter, public :: XC_GGA_K_LGAP_GE = 633 ! Reoptimized PC07 by Mejia-Rodriguez and Trickey integer(c_int), parameter, public :: XC_MGGA_K_PC07_OPT = 634 ! empirically optimized gamma-TFvW form integer(c_int), parameter, public :: XC_GGA_K_TFVW_OPT = 635 ! LC version of B88 integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_BOP = 636 ! LC version of PBE integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_PBEOP = 637 ! Krieger, Chen, and Kurth integer(c_int), parameter, public :: XC_MGGA_C_KCISK = 638 ! LC version of BLYP with correlation only in the short range integer(c_int), parameter, public :: XC_HYB_GGA_XC_LC_BLYPR = 639 ! Modified CAM-B3LYP by Day, Nguyen and Pachter integer(c_int), parameter, public :: XC_HYB_GGA_XC_MCAM_B3LYP = 640 ! Short-range LDA exchange with Yukawa attenuation integer(c_int), parameter, public :: XC_LDA_X_YUKAWA = 641 ! Re-regularized SCAN correlation with larger value for eta integer(c_int), parameter, public :: XC_MGGA_C_R2SCAN01 = 642 ! Revised correlation energy for MGGAC exchange functional integer(c_int), parameter, public :: XC_MGGA_C_RMGGAC = 643 ! MCML exchange integer(c_int), parameter, public :: XC_MGGA_X_MCML = 644 ! Re-regularized SCAN exchange by Furness et al with larger value for eta integer(c_int), parameter, public :: XC_MGGA_X_R2SCAN01 = 645 ! Swart 2012 range-separated hybrid GGA exchange integer(c_int), parameter, public :: XC_HYB_GGA_X_CAM_S12G = 646 ! Swart 2012 range-separated hybrid GGA exchange integer(c_int), parameter, public :: XC_HYB_GGA_X_CAM_S12H = 647 ! r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior integer(c_int), parameter, public :: XC_MGGA_X_RPPSCAN = 648 ! r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior integer(c_int), parameter, public :: XC_MGGA_C_RPPSCAN = 649 ! r$^{4}$SCAN, a functional that satisfies the same exact constraints that SCAN does integer(c_int), parameter, public :: XC_MGGA_X_R4SCAN = 650 ! Exchange part of VCML-rVV10 by Trepte and Voss integer(c_int), parameter, public :: XC_MGGA_X_VCML = 651 ! VCML-rVV10 by Trepte and Voss integer(c_int), parameter, public :: XC_MGGA_XC_VCML_RVV10 = 652 ! Google Accelerated Science 22 integer(c_int), parameter, public :: XC_HYB_MGGA_XC_GAS22 = 658 ! r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange integer(c_int), parameter, public :: XC_HYB_MGGA_XC_R2SCANH = 659 ! r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange integer(c_int), parameter, public :: XC_HYB_MGGA_XC_R2SCAN0 = 660 ! r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange integer(c_int), parameter, public :: XC_HYB_MGGA_XC_R2SCAN50 = 661 ! CAM hybrid screened exchange PBE version integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAM_PBEH = 681 ! CAMY hybrid screened exchange PBE version integer(c_int), parameter, public :: XC_HYB_GGA_XC_CAMY_PBEH = 682 ! Ruggeri, Rios, and Alavi unrestricted fit integer(c_int), parameter, public :: XC_LDA_C_UPW92 = 683 ! Ruggeri, Rios, and Alavi restricted fit integer(c_int), parameter, public :: XC_LDA_C_RPW92 = 684 ! LDA-type exchange with tau-dependent potential integer(c_int), parameter, public :: XC_MGGA_X_TLDA = 685 ! Tao 2001 integer(c_int), parameter, public :: XC_MGGA_X_EDMGGA = 686 ! Generalized density-matrix with a=1/2 integer(c_int), parameter, public :: XC_MGGA_X_GDME_NV = 687 ! Reparametrized local-density approximation integer(c_int), parameter, public :: XC_MGGA_X_RLDA = 688 ! Generalized density-matrix with a=0 integer(c_int), parameter, public :: XC_MGGA_X_GDME_0 = 689 ! Generalized density-matrix with a=0.00638 integer(c_int), parameter, public :: XC_MGGA_X_GDME_KOS = 690 ! Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria integer(c_int), parameter, public :: XC_MGGA_X_GDME_VT = 691 ! simple local model for Slater potential integer(c_int), parameter, public :: XC_LDA_X_SLOC = 692 ! revised Tao and Mo 2016 exchange integer(c_int), parameter, public :: XC_MGGA_X_REVTM = 693 ! revised Tao and Mo 2016 exchange integer(c_int), parameter, public :: XC_MGGA_C_REVTM = 694 ! EDMGGA hybrid integer(c_int), parameter, public :: XC_HYB_MGGA_XC_EDMGGAH = 695 ! Modified Becke-Roussel for band gaps - cuspless hole integer(c_int), parameter, public :: XC_MGGA_X_MBRXC_BG = 696 ! Modified Becke-Roussel for band gaps - hydrogen hole integer(c_int), parameter, public :: XC_MGGA_X_MBRXH_BG = 697 ! Half-and-half meta-LDAized LDA exchange by Lehtola and Marques integer(c_int), parameter, public :: XC_MGGA_X_HLTA = 698 ! Half-and-half meta-LDAized PW correlation by Lehtola and Marques integer(c_int), parameter, public :: XC_MGGA_C_HLTAPW = 699 ! Deorbitalized SCAN (SCAN-L) exchange integer(c_int), parameter, public :: XC_MGGA_X_SCANL = 700 ! Deorbitalized revised SCAN (revSCAN-L) exchange integer(c_int), parameter, public :: XC_MGGA_X_REVSCANL = 701 ! Deorbitalized SCAN (SCAN-L) correlation integer(c_int), parameter, public :: XC_MGGA_C_SCANL = 702 ! SCAN-L + rVV10 correlation integer(c_int), parameter, public :: XC_MGGA_C_SCANL_RVV10 = 703 ! SCAN-L + VV10 correlation integer(c_int), parameter, public :: XC_MGGA_C_SCANL_VV10 = 704 ! Jana and Samal 2018, screened range-separated TM exchange integer(c_int), parameter, public :: XC_HYB_MGGA_X_JS18 = 705 ! Patra, Jana and Samal 2018, screened range-separated TM exchange integer(c_int), parameter, public :: XC_HYB_MGGA_X_PJS18 = 706 ! TASK exchange of Aschebrock and Kuemmel integer(c_int), parameter, public :: XC_MGGA_X_TASK = 707 ! MGGAC exchange of Patra et al integer(c_int), parameter, public :: XC_MGGA_X_MGGAC = 711 ! beta fitted to LC20 to be used with MGGAC integer(c_int), parameter, public :: XC_GGA_C_MGGAC = 712 ! modified Becke-Roussel by Patra et al integer(c_int), parameter, public :: XC_MGGA_X_MBR = 716 ! Deorbitalized re-regularized SCAN (r2SCAN-L) exchange integer(c_int), parameter, public :: XC_MGGA_X_R2SCANL = 718 ! Deorbitalized re-regularized SCAN (r2SCAN-L) correlation integer(c_int), parameter, public :: XC_MGGA_C_R2SCANL = 719 ! Long-range corrected TM-LYP by Jana et al integer(c_int), parameter, public :: XC_HYB_MGGA_XC_LC_TMLYP = 720 ! modified TASK exchange integer(c_int), parameter, public :: XC_MGGA_X_MTASK = 724 ! Functional for quasi-1D systems integer(c_int), parameter, public :: XC_GGA_X_Q1D = 734 ! KTBM learned exchange - 0 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_0 = 735 ! KTBM learned exchange - 1 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_1 = 736 ! KTBM learned exchange - 2 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_2 = 737 ! KTBM learned exchange - 3 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_3 = 738 ! KTBM learned exchange - 4 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_4 = 739 ! KTBM learned exchange - 5 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_5 = 740 ! KTBM learned exchange - 6 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_6 = 741 ! KTBM learned exchange - 7 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_7 = 742 ! KTBM learned exchange - 8 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_8 = 743 ! KTBM learned exchange - 9 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_9 = 744 ! KTBM learned exchange - 10 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_10 = 745 ! KTBM learned exchange - 11 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_11 = 746 ! KTBM learned exchange - 12 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_12 = 747 ! KTBM learned exchange - 13 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_13 = 748 ! KTBM learned exchange - 14 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_14 = 749 ! KTBM learned exchange - 15 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_15 = 750 ! KTBM learned exchange - 16 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_16 = 751 ! KTBM learned exchange - 17 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_17 = 752 ! KTBM learned exchange - 18 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_18 = 753 ! KTBM learned exchange - 19 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_19 = 754 ! KTBM learned exchange - 20 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_20 = 755 ! KTBM learned exchange - 21 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_21 = 756 ! KTBM learned exchange - 22 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_22 = 757 ! KTBM learned exchange - 23 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_23 = 758 ! KTBM learned exchange - 24 integer(c_int), parameter, public :: XC_MGGA_X_KTBM_24 = 759 ! KTBM learned exchange - GAP integer(c_int), parameter, public :: XC_MGGA_X_KTBM_GAP = 760 ! These are old names kept for compatibility integer(c_int), parameter, public :: & XC_LDA_X_1D = 21, & XC_GGA_X_BGCP = 38, & XC_GGA_C_BGCP = 39, & XC_GGA_C_BCGP = 39, & XC_GGA_C_VPBE = 83, & XC_GGA_XC_LB = 160, & XC_MGGA_C_CC06 = 229, & XC_GGA_K_ABSR1 = 506, & XC_GGA_K_ABSR2 = 507, & XC_LDA_C_LP_A = 547, & XC_LDA_C_LP_B = 548, & XC_MGGA_C_LP90 = 564 !---------------------------------------------------------------- interface subroutine xc_version(major, minor, micro) bind(c) import integer(c_int), intent(out) :: major, minor, micro end subroutine xc_version type(c_ptr) function xc_version_string() bind(c) import end function xc_version_string type(c_ptr) function xc_reference() bind(c) import end function xc_reference type(c_ptr) function xc_reference_doi() bind(c) import end function xc_reference_doi type(c_ptr) function xc_reference_key() bind(c) import end function xc_reference_key end interface !---------------------------------------------------------------- type :: xc_f03_func_info_t private type(c_ptr) :: ptr = C_NULL_PTR end type xc_f03_func_info_t interface integer(c_int) function xc_func_info_get_number(info) bind(c) import type(c_ptr), value :: info end function xc_func_info_get_number integer(c_int) function xc_func_info_get_kind(info) bind(c) import type(c_ptr), value :: info end function xc_func_info_get_kind type(c_ptr) function xc_func_info_get_name(info) bind(c) import type(c_ptr), value :: info end function xc_func_info_get_name integer(c_int) function xc_func_info_get_family(info) bind(c) import type(c_ptr), value :: info end function xc_func_info_get_family integer(c_int) function xc_func_info_get_flags(info) bind(c) import type(c_ptr), value :: info end function xc_func_info_get_flags type(c_ptr) function xc_func_info_get_references(info, number) bind(c) import type(c_ptr), value :: info integer(c_int), value :: number end function xc_func_info_get_references integer(c_int) function xc_func_info_get_n_ext_params(info) bind(c) import type(c_ptr), value :: info end function xc_func_info_get_n_ext_params type(c_ptr) function xc_func_info_get_ext_params_name(info, number) bind(c) import type(c_ptr), value :: info integer(c_int), value :: number end function xc_func_info_get_ext_params_name type(c_ptr) function xc_func_info_get_ext_params_description(info, number) bind(c) import type(c_ptr), value :: info integer(c_int), value :: number end function xc_func_info_get_ext_params_description real(c_double) function xc_func_info_get_ext_params_default_value(info, number) bind(c) import type(c_ptr), value :: info integer(c_int), value :: number end function xc_func_info_get_ext_params_default_value end interface !---------------------------------------------------------------- type :: xc_f03_func_reference_t private type(c_ptr) :: ptr = C_NULL_PTR end type xc_f03_func_reference_t interface type(c_ptr) function xc_func_reference_get_ref(reference) bind(c) import type(c_ptr), value :: reference end function xc_func_reference_get_ref type(c_ptr) function xc_func_reference_get_doi(reference) bind(c) import type(c_ptr), value :: reference end function xc_func_reference_get_doi type(c_ptr) function xc_func_reference_get_bibtex(reference) bind(c) import type(c_ptr), value :: reference end function xc_func_reference_get_bibtex type(c_ptr) function xc_func_reference_get_key(reference) bind(c) import type(c_ptr), value :: reference end function xc_func_reference_get_key end interface !---------------------------------------------------------------- type :: xc_f03_func_t private type(c_ptr) :: ptr = C_NULL_PTR end type xc_f03_func_t interface type(c_ptr) function xc_func_alloc() bind(c) import end function xc_func_alloc integer(c_int) function xc_func_init(p, functional, nspin) bind(c) import type(c_ptr), value :: p integer(c_int), value :: functional, nspin end function xc_func_init subroutine xc_func_end(p) bind(c) import type(c_ptr), value :: p end subroutine xc_func_end subroutine xc_func_free(p) bind(c) import type(c_ptr), value :: p end subroutine xc_func_free subroutine libxc_free(p) bind(c) import type(c_ptr), value :: p end subroutine libxc_free type(c_ptr) function xc_func_get_info(p) bind(c) import type(c_ptr), value :: p end function xc_func_get_info type(c_ptr) function xc_functional_get_name(number) bind(c) import integer(c_int), value :: number end function xc_functional_get_name integer(c_int) function xc_functional_get_number(func_string) bind(c) import character(kind=c_char), intent(in) :: func_string(*) end function xc_functional_get_number integer(c_int) function xc_family_from_id(id, family, number) bind(c) import integer(c_int), value :: id type(c_ptr), value :: family, number end function xc_family_from_id integer(c_int) function xc_f03_number_of_functionals() bind(c, name="xc_number_of_functionals") import end function xc_f03_number_of_functionals integer(c_int) function xc_f03_maximum_name_length() bind(c, name="xc_maximum_name_length") import end function xc_f03_maximum_name_length subroutine xc_f03_available_functional_numbers(list) bind(c, name="xc_available_functional_numbers") import integer(c_int), intent(out) :: list(*) end subroutine xc_f03_available_functional_numbers subroutine xc_available_functional_names(list) bind(c) import type(c_ptr) :: list(*) end subroutine xc_available_functional_names subroutine xc_func_set_dens_threshold(p, dens_threshold) bind(c) import type(c_ptr), value :: p real(c_double), value :: dens_threshold end subroutine xc_func_set_dens_threshold subroutine xc_func_set_zeta_threshold(p, zeta_threshold) bind(c) import type(c_ptr), value :: p real(c_double), value :: zeta_threshold end subroutine xc_func_set_zeta_threshold subroutine xc_func_set_sigma_threshold(p, sigma_threshold) bind(c) import type(c_ptr), value :: p real(c_double), value :: sigma_threshold end subroutine xc_func_set_sigma_threshold subroutine xc_func_set_tau_threshold(p, tau_threshold) bind(c) import type(c_ptr), value :: p real(c_double), value :: tau_threshold end subroutine xc_func_set_tau_threshold subroutine xc_func_set_ext_params(p, ext_params) bind(c) import type(c_ptr), value :: p real(c_double), intent(in) :: ext_params(*) end subroutine xc_func_set_ext_params subroutine xc_func_set_ext_params_name(p, name, par) bind(c) import type(c_ptr), value :: p character(kind=c_char), intent(in) :: name(*) real(c_double), value :: par end subroutine xc_func_set_ext_params_name end interface ! LDAs !---------------------------------------------------------------- interface subroutine xc_lda(p, np, rho, zk, vrho, v2rho2, v3rho3, v4rho4) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*), v2rho2(*), v3rho3(*), v4rho4(*) end subroutine xc_lda subroutine xc_lda_exc(p, np, rho, zk) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*) end subroutine xc_lda_exc subroutine xc_lda_exc_vxc(p, np, rho, zk, vrho) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*) end subroutine xc_lda_exc_vxc subroutine xc_lda_exc_vxc_fxc(p, np, rho, zk, vrho, v2rho2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*), v2rho2(*) end subroutine xc_lda_exc_vxc_fxc subroutine xc_lda_exc_vxc_fxc_kxc(p, np, rho, zk, vrho, v2rho2, v3rho3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*), v2rho2(*), v3rho3(*) end subroutine xc_lda_exc_vxc_fxc_kxc subroutine xc_lda_vxc(p, np, rho, vrho) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: vrho(*) end subroutine xc_lda_vxc subroutine xc_lda_vxc_fxc(p, np, rho, vrho, v2rho2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: vrho(*), v2rho2(*) end subroutine xc_lda_vxc_fxc subroutine xc_lda_vxc_fxc_kxc(p, np, rho, vrho, v2rho2, v3rho3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: vrho(*), v2rho2(*), v3rho3(*) end subroutine xc_lda_vxc_fxc_kxc subroutine xc_lda_fxc(p, np, rho, v2rho2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: v2rho2(*) end subroutine xc_lda_fxc subroutine xc_lda_kxc(p, np, rho, v3rho3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: v3rho3(*) end subroutine xc_lda_kxc subroutine xc_lda_lxc(p, np, rho, v4rho4) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: v4rho4(*) end subroutine xc_lda_lxc end interface ! GGAs !---------------------------------------------------------------- interface subroutine xc_gga(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, & v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4 & ) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) real(c_double), intent(out) :: v4rho4(*), v4rho3sigma(*), v4rho2sigma2(*), v4rhosigma3(*), v4sigma4(*) end subroutine xc_gga subroutine xc_gga_exc(p, np, rho, sigma, zk) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*) end subroutine xc_gga_exc subroutine xc_gga_exc_vxc(p, np, rho, sigma, zk, vrho, vsigma) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) end subroutine xc_gga_exc_vxc subroutine xc_gga_exc_vxc_fxc(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) end subroutine xc_gga_exc_vxc_fxc subroutine xc_gga_exc_vxc_fxc_kxc(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) end subroutine xc_gga_exc_vxc_fxc_kxc subroutine xc_gga_vxc(p, np, rho, sigma, vrho, vsigma) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: vrho(*), vsigma(*) end subroutine xc_gga_vxc subroutine xc_gga_vxc_fxc(p, np, rho, sigma, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) end subroutine xc_gga_vxc_fxc subroutine xc_gga_vxc_fxc_kxc(p, np, rho, sigma, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) end subroutine xc_gga_vxc_fxc_kxc subroutine xc_gga_fxc(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) end subroutine xc_gga_fxc subroutine xc_gga_kxc(p, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) end subroutine xc_gga_kxc subroutine xc_gga_lxc(p, np, rho, sigma, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: v4rho4(*), v4rho3sigma(*), v4rho2sigma2(*), v4rhosigma3(*), v4sigma4(*) end subroutine xc_gga_lxc end interface interface real(c_double) function xc_gga_ak13_get_asymptotic(homo) bind(c) import real(c_double), value :: homo end function xc_gga_ak13_get_asymptotic end interface interface real(c_double) function xc_hyb_exx_coef(p) bind(c) import type(c_ptr), value :: p end function xc_hyb_exx_coef subroutine xc_hyb_cam_coef(p, omega, alpha, beta) bind(c) import type(c_ptr), value :: p real(c_double), intent(out) :: omega, alpha, beta end subroutine xc_hyb_cam_coef subroutine xc_nlc_coef(p, nlc_b, nlc_c) bind(c) import type(c_ptr), value :: p real(c_double), intent(out) :: nlc_b, nlc_c end subroutine xc_nlc_coef integer(c_int) function xc_num_aux_funcs(p) bind(c, name="xc_num_aux_funcs") import type(c_ptr), value :: p end function xc_num_aux_funcs subroutine xc_aux_func_ids(p, ids) bind(c, name="xc_aux_func_ids") import type(c_ptr), value :: p integer(c_int), intent(out) :: ids(*) end subroutine xc_aux_func_ids subroutine xc_aux_func_weights(p, weights) bind(c, name="xc_aux_func_weights") import type(c_ptr), value :: p real(c_double), intent(in) :: weights(*) end subroutine xc_aux_func_weights end interface ! the meta-GGAs !---------------------------------------------------------------- interface subroutine xc_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3, & v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, v4rho2tau2, v4rhosigma3, & v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmalapl2, v4rhosigmalapltau, & v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & ) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) real(c_double), intent(out) :: & v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & v4rho2sigmatau(*), v4rho2lapl2(*), v4rho2lapltau(*), v4rho2tau2(*), v4rhosigma3(*), & v4rhosigma2lapl(*), v4rhosigma2tau(*), v4rhosigmalapl2(*), v4rhosigmalapltau(*), & v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) end subroutine xc_mgga subroutine xc_mgga_exc(p, np, rho, sigma, lapl, tau, zk) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*) end subroutine xc_mgga_exc subroutine xc_mgga_exc_vxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) end subroutine xc_mgga_exc_vxc subroutine xc_mgga_exc_vxc_fxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) end subroutine xc_mgga_exc_vxc_fxc subroutine xc_mgga_exc_vxc_fxc_kxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) end subroutine xc_mgga_exc_vxc_fxc_kxc subroutine xc_mgga_vxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) end subroutine xc_mgga_vxc subroutine xc_mgga_vxc_fxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) end subroutine xc_mgga_vxc_fxc subroutine xc_mgga_vxc_fxc_kxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) end subroutine xc_mgga_vxc_fxc_kxc subroutine xc_mgga_fxc(p, np, rho, sigma, lapl, tau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) end subroutine xc_mgga_fxc subroutine xc_mgga_kxc(p, np, rho, sigma, lapl, tau, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) end subroutine xc_mgga_kxc subroutine xc_mgga_lxc(p, np, rho, sigma, lapl, tau, & v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, v4rho2tau2, v4rhosigma3, & v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmalapl2, v4rhosigmalapltau, & v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & ) bind(c) import type(c_ptr), value :: p integer(c_size_t), value :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: & v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & v4rho2sigmatau(*), v4rho2lapl2(*), v4rho2lapltau(*), v4rho2tau2(*), v4rhosigma3(*), & v4rhosigma2lapl(*), v4rhosigma2tau(*), v4rhosigmalapl2(*), v4rhosigmalapltau(*), & v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) end subroutine xc_mgga_lxc end interface contains !---------------------------------------------------------------- subroutine xc_f03_version(major, minor, micro) integer(c_int), intent(out) :: major, minor, micro call xc_version(major, minor, micro) end subroutine xc_f03_version subroutine xc_f03_version_string(version) character(len=*), intent(out) :: version type(c_ptr) :: c_version c_version = xc_version_string() call c_to_f_string_ptr(c_version, version) end subroutine xc_f03_version_string subroutine xc_f03_reference(ref) character(len=*), intent(out) :: ref type(c_ptr) :: c_ref c_ref = xc_reference() call c_to_f_string_ptr(c_ref, ref) end subroutine xc_f03_reference subroutine xc_f03_reference_doi(doi) character(len=*), intent(out) :: doi type(c_ptr) :: c_doi c_doi = xc_reference_doi() call c_to_f_string_ptr(c_doi, doi) end subroutine xc_f03_reference_doi subroutine xc_f03_reference_key(key) character(len=*), intent(out) :: key type(c_ptr) :: c_key c_key = xc_reference_key() call c_to_f_string_ptr(c_key, key) end subroutine xc_f03_reference_key !---------------------------------------------------------------- integer(c_int) function xc_f03_func_info_get_number(info) result(number) type(xc_f03_func_info_t), intent(in) :: info number = xc_func_info_get_number(info%ptr) end function xc_f03_func_info_get_number integer(c_int) function xc_f03_func_info_get_kind(info) result(kind) type(xc_f03_func_info_t), intent(in) :: info kind = xc_func_info_get_kind(info%ptr) end function xc_f03_func_info_get_kind character(len=128) function xc_f03_func_info_get_name(info) result(name) type(xc_f03_func_info_t), intent(in) :: info call c_to_f_string_ptr(xc_func_info_get_name(info%ptr), name) end function xc_f03_func_info_get_name integer(c_int) function xc_f03_func_info_get_family(info) result(family) type(xc_f03_func_info_t), intent(in) :: info family = xc_func_info_get_family(info%ptr) end function xc_f03_func_info_get_family integer(c_int) function xc_f03_func_info_get_flags(info) result(flags) type(xc_f03_func_info_t), intent(in) :: info flags = xc_func_info_get_flags(info%ptr) end function xc_f03_func_info_get_flags type(xc_f03_func_reference_t) function xc_f03_func_info_get_references(info, number) result(reference) type(xc_f03_func_info_t), intent(in) :: info integer(c_int), intent(inout) :: number ! number of the reference. Must be 0 in the first call type(c_ptr) :: next_ref reference%ptr = xc_func_info_get_references(info%ptr, number) if (.not. c_associated(reference%ptr)) then number = -1 else next_ref = xc_func_info_get_references(info%ptr, INT(number + 1, c_int)) if (c_associated(next_ref)) then number = number + 1 else number = -1 end if end if end function xc_f03_func_info_get_references integer(c_int) function xc_f03_func_info_get_n_ext_params(info) result(n_ext_params) type(xc_f03_func_info_t), intent(in) :: info n_ext_params = xc_func_info_get_n_ext_params(info%ptr) end function xc_f03_func_info_get_n_ext_params character(len=128) function xc_f03_func_info_get_ext_params_name(info, number) result(name) type(xc_f03_func_info_t), intent(in) :: info integer(c_int), intent(in) :: number call c_to_f_string_ptr(xc_func_info_get_ext_params_name(info%ptr, number), name) end function xc_f03_func_info_get_ext_params_name character(len=128) function xc_f03_func_info_get_ext_params_description(info, number) result(description) type(xc_f03_func_info_t), intent(in) :: info integer(c_int), intent(in) :: number call c_to_f_string_ptr(xc_func_info_get_ext_params_description(info%ptr, number), description) end function xc_f03_func_info_get_ext_params_description real(c_double) function xc_f03_func_info_get_ext_params_default_value(info, number) result(val) type(xc_f03_func_info_t), intent(in) :: info integer(c_int), intent(in) :: number val = xc_func_info_get_ext_params_default_value(info%ptr, number) end function xc_f03_func_info_get_ext_params_default_value !---------------------------------------------------------------- character(len=1024) function xc_f03_func_reference_get_ref(reference) result(ref) type(xc_f03_func_reference_t), intent(in) :: reference call c_to_f_string_ptr(xc_func_reference_get_ref(reference%ptr), ref) end function xc_f03_func_reference_get_ref character(len=1024) function xc_f03_func_reference_get_doi(reference) result(doi) type(xc_f03_func_reference_t), intent(in) :: reference call c_to_f_string_ptr(xc_func_reference_get_doi(reference%ptr), doi) end function xc_f03_func_reference_get_doi character(len=1024) function xc_f03_func_reference_get_bibtex(reference) result(bibtex) type(xc_f03_func_reference_t), intent(in) :: reference call c_to_f_string_ptr(xc_func_reference_get_bibtex(reference%ptr), bibtex) end function xc_f03_func_reference_get_bibtex character(len=1024) function xc_f03_func_reference_get_key(reference) result(key) type(xc_f03_func_reference_t), intent(in) :: reference call c_to_f_string_ptr(xc_func_reference_get_key(reference%ptr), key) end function xc_f03_func_reference_get_key !---------------------------------------------------------------- subroutine xc_f03_func_init(p, functional, nspin, err) type(xc_f03_func_t), intent(inout) :: p integer(c_int), intent(in) :: functional integer(c_int), intent(in) :: nspin integer(c_int), optional, intent(out) :: err integer(c_int) :: ierr p%ptr = xc_func_alloc() ierr = xc_func_init(p%ptr, functional, nspin) if(present(err)) err = ierr end subroutine xc_f03_func_init subroutine xc_f03_func_end(p) type(xc_f03_func_t), intent(inout) :: p call xc_func_end(p%ptr) call xc_func_free(p%ptr) end subroutine xc_f03_func_end type(xc_f03_func_info_t) function xc_f03_func_get_info(p) result(info) type(xc_f03_func_t), intent(in) :: p info%ptr = xc_func_get_info(p%ptr) end function xc_f03_func_get_info character(len=128) function xc_f03_functional_get_name(number) result(name) integer(c_int), intent(in) :: number type(c_ptr) :: cstr cstr = xc_functional_get_name(number) call c_to_f_string_ptr(cstr, name) call libxc_free(cstr) end function xc_f03_functional_get_name integer(c_int) function xc_f03_functional_get_number(func_string) result(number) character(len=*), intent(in) :: func_string number = xc_functional_get_number(f_to_c_string(func_string)) end function xc_f03_functional_get_number integer(c_int) function xc_f03_family_from_id(id, family, number) integer(c_int), intent(in) :: id integer(c_int), intent(out), optional, target :: family, number type(c_ptr) c_family, c_number integer(c_int), pointer :: f_family, f_number if (present(family)) then f_family => family call c_f_pointer(c_family, f_family) else c_family = C_NULL_PTR end if if (present(number)) then f_number => number call c_f_pointer(c_number, f_number) else c_number = C_NULL_PTR end if xc_f03_family_from_id = xc_family_from_id(id, c_family, c_number) end function xc_f03_family_from_id subroutine xc_f03_available_functional_names(list) character(len=*), intent(out) :: list(*) integer(c_int) :: n, i, maxlen character(kind=c_char), allocatable, target :: names(:,:) type(c_ptr), allocatable :: c_list(:) n = xc_f03_number_of_functionals() maxlen = xc_f03_maximum_name_length() allocate(names(maxlen, n)) allocate(c_list(n)) do i = 1, n c_list(i) = c_loc(names(1,i)) end do call xc_available_functional_names(c_list) do i = 1, n call c_to_f_string_ptr(c_list(i), list(i)) end do deallocate(c_list) deallocate(names) end subroutine xc_f03_available_functional_names subroutine xc_f03_func_set_dens_threshold(p, dens_threshold) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(in) :: dens_threshold call xc_func_set_dens_threshold(p%ptr, dens_threshold) end subroutine xc_f03_func_set_dens_threshold subroutine xc_f03_func_set_zeta_threshold(p, zeta_threshold) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(in) :: zeta_threshold call xc_func_set_zeta_threshold(p%ptr, zeta_threshold) end subroutine xc_f03_func_set_zeta_threshold subroutine xc_f03_func_set_sigma_threshold(p, sigma_threshold) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(in) :: sigma_threshold call xc_func_set_sigma_threshold(p%ptr, sigma_threshold) end subroutine xc_f03_func_set_sigma_threshold subroutine xc_f03_func_set_tau_threshold(p, tau_threshold) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(in) :: tau_threshold call xc_func_set_tau_threshold(p%ptr, tau_threshold) end subroutine xc_f03_func_set_tau_threshold subroutine xc_f03_func_set_ext_params(p, ext_params) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(in) :: ext_params(*) call xc_func_set_ext_params(p%ptr, ext_params) end subroutine xc_f03_func_set_ext_params subroutine xc_f03_func_set_ext_params_name(p, name, par) type(xc_f03_func_t), intent(in) :: p character(len=*), intent(in) :: name real(c_double), intent(in) :: par call xc_func_set_ext_params_name(p%ptr, f_to_c_string(name), par) end subroutine xc_f03_func_set_ext_params_name ! LDAs !---------------------------------------------------------------- subroutine xc_f03_lda(p, np, rho, zk, vrho, v2rho2, v3rho3, v4rho4) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*), v2rho2(*), v3rho3(*), v4rho4(*) call xc_lda(p%ptr, np, rho, zk, vrho, v2rho2, v3rho3, v4rho4) end subroutine xc_f03_lda subroutine xc_f03_lda_exc(p, np, rho, zk) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*) call xc_lda_exc(p%ptr, np, rho, zk) end subroutine xc_f03_lda_exc subroutine xc_f03_lda_exc_vxc(p, np, rho, zk, vrho) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*) call xc_lda_exc_vxc(p%ptr, np, rho, zk, vrho) end subroutine xc_f03_lda_exc_vxc subroutine xc_f03_lda_exc_vxc_fxc(p, np, rho, zk, vrho, v2rho2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*), v2rho2(*) call xc_lda_exc_vxc_fxc(p%ptr, np, rho, zk, vrho, v2rho2) end subroutine xc_f03_lda_exc_vxc_fxc subroutine xc_f03_lda_exc_vxc_fxc_kxc(p, np, rho, zk, vrho, v2rho2, v3rho3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: zk(*), vrho(*), v2rho2(*), v3rho3(*) call xc_lda_exc_vxc_fxc_kxc(p%ptr, np, rho, zk, vrho, v2rho2, v3rho3) end subroutine xc_f03_lda_exc_vxc_fxc_kxc subroutine xc_f03_lda_vxc(p, np, rho, vrho) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: vrho(*) call xc_lda_vxc(p%ptr, np, rho, vrho) end subroutine xc_f03_lda_vxc subroutine xc_f03_lda_vxc_fxc(p, np, rho, vrho, v2rho2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: vrho(*), v2rho2(*) call xc_lda_vxc_fxc(p%ptr, np, rho, vrho, v2rho2) end subroutine xc_f03_lda_vxc_fxc subroutine xc_f03_lda_vxc_fxc_kxc(p, np, rho, vrho, v2rho2, v3rho3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: vrho(*), v2rho2(*), v3rho3(*) call xc_lda_vxc_fxc_kxc(p%ptr, np, rho, vrho, v2rho2, v3rho3) end subroutine xc_f03_lda_vxc_fxc_kxc subroutine xc_f03_lda_fxc(p, np, rho, v2rho2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: v2rho2(*) call xc_lda_fxc(p%ptr, np, rho, v2rho2) end subroutine xc_f03_lda_fxc subroutine xc_f03_lda_kxc(p, np, rho, v3rho3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: v3rho3(*) call xc_lda_kxc(p%ptr, np, rho, v3rho3) end subroutine xc_f03_lda_kxc subroutine xc_f03_lda_lxc(p, np, rho, v4rho4) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*) real(c_double), intent(out) :: v4rho4(*) call xc_lda_lxc(p%ptr, np, rho, v4rho4) end subroutine xc_f03_lda_lxc ! GGAs !---------------------------------------------------------------- subroutine xc_f03_gga(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, & v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4 & ) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) real(c_double), intent(out) :: v4rho4(*), v4rho3sigma(*), v4rho2sigma2(*), v4rhosigma3(*), v4sigma4(*) call xc_gga(p%ptr, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3, & v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4 & ) end subroutine xc_f03_gga subroutine xc_f03_gga_exc(p, np, rho, sigma, zk) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*) call xc_gga_exc(p%ptr, np, rho, sigma, zk) end subroutine xc_f03_gga_exc subroutine xc_f03_gga_exc_vxc(p, np, rho, sigma, zk, vrho, vsigma) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) call xc_gga_exc_vxc(p%ptr, np, rho, sigma, zk, vrho, vsigma) end subroutine xc_f03_gga_exc_vxc subroutine xc_f03_gga_exc_vxc_fxc(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) call xc_gga_exc_vxc_fxc(p%ptr, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2) end subroutine xc_f03_gga_exc_vxc_fxc subroutine xc_f03_gga_exc_vxc_fxc_kxc(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) call xc_gga_exc_vxc_fxc_kxc(p%ptr, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) end subroutine xc_f03_gga_exc_vxc_fxc_kxc subroutine xc_f03_gga_vxc(p, np, rho, sigma, vrho, vsigma) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: vrho(*), vsigma(*) call xc_gga_vxc(p%ptr, np, rho, sigma, vrho, vsigma) end subroutine xc_f03_gga_vxc subroutine xc_f03_gga_vxc_fxc(p, np, rho, sigma, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) call xc_gga_vxc_fxc(p%ptr, np, rho, sigma, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2) end subroutine xc_f03_gga_vxc_fxc subroutine xc_f03_gga_vxc_fxc_kxc(p, np, rho, sigma, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: vrho(*), vsigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) call xc_gga_vxc_fxc_kxc(p%ptr, np, rho, sigma, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, & v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) end subroutine xc_f03_gga_vxc_fxc_kxc subroutine xc_f03_gga_fxc(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) call xc_gga_fxc(p%ptr, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) end subroutine xc_f03_gga_fxc subroutine xc_f03_gga_kxc(p, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) call xc_gga_kxc(p%ptr, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) end subroutine xc_f03_gga_kxc subroutine xc_f03_gga_lxc(p, np, rho, sigma, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*) real(c_double), intent(out) :: v4rho4(*), v4rho3sigma(*), v4rho2sigma2(*), v4rhosigma3(*), v4sigma4(*) call xc_gga_lxc(p%ptr, np, rho, sigma, v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4) end subroutine xc_f03_gga_lxc real(c_double) function xc_f03_gga_ak13_get_asymptotic(homo) result(asymptotic) real(c_double), intent(in) :: homo asymptotic = xc_gga_ak13_get_asymptotic(homo) end function xc_f03_gga_ak13_get_asymptotic real(c_double) function xc_f03_hyb_exx_coef(p) result(coef) type(xc_f03_func_t), intent(in) :: p coef = xc_hyb_exx_coef(p%ptr) end function xc_f03_hyb_exx_coef subroutine xc_f03_hyb_cam_coef(p, omega, alpha, beta) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(out) :: omega, alpha, beta call xc_hyb_cam_coef(p%ptr, omega, alpha, beta) end subroutine xc_f03_hyb_cam_coef subroutine xc_f03_nlc_coef(p, nlc_b, nlc_c) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(out) :: nlc_b, nlc_c call xc_nlc_coef(p%ptr, nlc_b, nlc_c) end subroutine xc_f03_nlc_coef integer(c_int) function xc_f03_num_aux_funcs(p) result(naux) type(xc_f03_func_t), intent(in) :: p naux = xc_num_aux_funcs(p%ptr) end function xc_f03_num_aux_funcs subroutine xc_f03_aux_func_ids(p, ids) type(xc_f03_func_t), intent(in) :: p integer(c_int), intent(out) :: ids(:) call xc_aux_func_ids(p%ptr, ids) end subroutine xc_f03_aux_func_ids subroutine xc_f03_aux_func_weights(p, weights) type(xc_f03_func_t), intent(in) :: p real(c_double), intent(out) :: weights(:) call xc_aux_func_weights(p%ptr, weights) end subroutine xc_f03_aux_func_weights ! the meta-GGAs !---------------------------------------------------------------- subroutine xc_f03_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3, & v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, v4rho2tau2, v4rhosigma3, & v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmalapl2, v4rhosigmalapltau, & v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & ) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) real(c_double), intent(out) :: & v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & v4rho2sigmatau(*), v4rho2lapl2(*), v4rho2lapltau(*), v4rho2tau2(*), v4rhosigma3(*), & v4rhosigma2lapl(*), v4rhosigma2tau(*), v4rhosigmalapl2(*), v4rhosigmalapltau(*), & v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) call xc_mgga(p%ptr, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3, & v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, v4rho2tau2, v4rhosigma3, & v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmalapl2, v4rhosigmalapltau, & v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & ) end subroutine xc_f03_mgga subroutine xc_f03_mgga_exc(p, np, rho, sigma, lapl, tau, zk) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*) call xc_mgga_exc(p%ptr, np, rho, sigma, lapl, tau, zk) end subroutine xc_f03_mgga_exc subroutine xc_f03_mgga_exc_vxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) call xc_mgga_exc_vxc(p%ptr, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) end subroutine xc_f03_mgga_exc_vxc subroutine xc_f03_mgga_exc_vxc_fxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) call xc_mgga_exc_vxc_fxc(p%ptr, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) end subroutine xc_f03_mgga_exc_vxc_fxc subroutine xc_f03_mgga_exc_vxc_fxc_kxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) call xc_mgga_exc_vxc_fxc_kxc(p%ptr, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) end subroutine xc_f03_mgga_exc_vxc_fxc_kxc subroutine xc_f03_mgga_vxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) call xc_mgga_vxc(p%ptr, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) end subroutine xc_f03_mgga_vxc subroutine xc_f03_mgga_vxc_fxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) call xc_mgga_vxc_fxc(p%ptr, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) end subroutine xc_f03_mgga_vxc_fxc subroutine xc_f03_mgga_vxc_fxc_kxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) call xc_mgga_vxc_fxc_kxc(p%ptr, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) end subroutine xc_f03_mgga_vxc_fxc_kxc subroutine xc_f03_mgga_fxc(p, np, rho, sigma, lapl, tau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & v2lapl2, v2lapltau, v2tau2) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: v2rho2(*), v2rhosigma(*), v2rholapl(*), v2rhotau(*), & v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) call xc_mgga_fxc(p%ptr, np, rho, sigma, lapl, tau, & v2rho2, v2rhosigma, v2rholapl, v2rhotau, & v2sigma2, v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2) end subroutine xc_f03_mgga_fxc subroutine xc_f03_mgga_kxc(p, np, rho, sigma, lapl, tau, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rho2lapl(*), v3rho2tau(*), & v3rhosigma2(*), v3rhosigmalapl(*), v3rhosigmatau(*), v3rholapl2(*), & v3rholapltau(*), v3rhotau2(*), v3sigma3(*), v3sigma2lapl(*), v3sigma2tau(*), & v3sigmalapl2(*), v3sigmalapltau(*), v3sigmatau2(*), v3lapl3(*), v3lapl2tau(*), & v3lapltau2(*), v3tau3(*) call xc_mgga_kxc(p%ptr, np, rho, sigma, lapl, tau, & v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & v3lapltau2, v3tau3) end subroutine xc_f03_mgga_kxc subroutine xc_f03_mgga_lxc(p, np, rho, sigma, lapl, tau, & v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, v4rho2tau2, v4rhosigma3, & v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmalapl2, v4rhosigmalapltau, & v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & ) type(xc_f03_func_t), intent(in) :: p integer(c_size_t), intent(in) :: np real(c_double), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(c_double), intent(out) :: & v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & v4rho2sigmatau(*), v4rho2lapl2(*), v4rho2lapltau(*), v4rho2tau2(*), v4rhosigma3(*), & v4rhosigma2lapl(*), v4rhosigma2tau(*), v4rhosigmalapl2(*), v4rhosigmalapltau(*), & v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) call xc_mgga_lxc(p%ptr, np, rho, sigma, lapl, tau, & v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, v4rho2tau2, v4rhosigma3, & v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmalapl2, v4rhosigmalapltau, & v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & ) end subroutine xc_f03_mgga_lxc ! Helper functions to convert between C and Fortran strings ! Based on the routines by Joseph M. Krahn function f_to_c_string(f_string) result(c_string) character(len=*), intent(in) :: f_string character(kind=c_char,len=1) :: c_string(len_trim(f_string)+1) integer :: i, strlen strlen = len_trim(f_string) forall (i=1:strlen) c_string(i) = f_string(i:i) end forall c_string(strlen+1) = C_NULL_CHAR end function f_to_c_string subroutine c_to_f_string(c_string, f_string) character(kind=c_char,len=1), intent(in) :: c_string(*) character(len=*), intent(out) :: f_string integer :: i i = 1 do while(c_string(i) /= C_NULL_CHAR .and. i <= len(f_string)) f_string(i:i) = c_string(i) i = i + 1 end do if (i < len(f_string)) f_string(i:) = ' ' end subroutine c_to_f_string subroutine c_to_f_string_ptr(c_string, f_string) type(c_ptr), intent(in) :: c_string character(len=*), intent(out) :: f_string character(len=1, kind=c_char), pointer :: p_chars(:) integer :: i if (.not. c_associated(c_string)) then f_string = ' ' else call c_f_pointer(c_string, p_chars, [huge(0)]) i = 1 do while(p_chars(i) /= C_NULL_CHAR .and. i <= len(f_string)) f_string(i:i) = p_chars(i) i = i + 1 end do if (i < len(f_string)) f_string(i:) = ' ' end if end subroutine c_to_f_string_ptr end module xc_f03_lib_m !! Local Variables: !! mode: f90 !! coding: utf-8 !! End: elk-10.4.5/src/PaxHeaders/libxcifc.f900000644000000000000000000000013214760372377014344 xustar0030 mtime=1740764415.446365011 30 atime=1740764415.446365011 30 ctime=1740764415.446365011 elk-10.4.5/src/libxcifc.f900000644002504400250440000004463514760372377017102 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2009 T. McQueen and J. K. Dewhurst. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. module libxcifc use xc_f03_lib_m ! libxc version number integer libxcv(3) private grad contains !BOP ! !ROUTINE: xcifc_libxc ! !INTERFACE: subroutine xcifc_libxc(xctype,n,tempa,rho,rhoup,rhodn,g2rho,g2up,g2dn,grho2, & gup2,gdn2,gupdn,tau,tauup,taudn,ex,ec,vx,vc,vxup,vxdn,vcup,vcdn,dxdgr2,dxdgu2,& dxdgd2,dxdgud,dcdgr2,dcdgu2,dcdgd2,dcdgud,dxdg2r,dxdg2u,dxdg2d,dcdg2r,dcdg2u, & dcdg2d,wx,wxup,wxdn,wc,wcup,wcdn) ! !USES: use, intrinsic :: iso_c_binding ! !INPUT/OUTPUT PARAMETERS: ! xctype : type of exchange-correlation functional (in,integer(3)) ! n : number of density points (in,integer) ! tempa : temperature in atomic units (in,real,optional) ! rho : spin-unpolarised charge density (in,real(n),optional) ! rhoup : spin-up charge density (in,real(n),optional) ! rhodn : spin-down charge density (in,real(n),optional) ! g2rho : grad^2 rho (in,real(n),optional) ! g2up : grad^2 rhoup (in,real(n),optional) ! g2dn : grad^2 rhodn (in,real(n),optional) ! grho2 : |grad rho|^2 (in,real(n),optional) ! gup2 : |grad rhoup|^2 (in,real(n),optional) ! gdn2 : |grad rhodn|^2 (in,real(n),optional) ! gupdn : (grad rhoup).(grad rhodn) (in,real(n),optional) ! tau : kinetic energy density (in,real(n),optional) ! tauup : spin-up kinetic energy density (in,real(n),optional) ! taudn : spin-down kinetic energy density (in,real(n),optional) ! ex : exchange energy density (out,real(n),optional) ! ec : correlation energy density (out,real(n),optional) ! vx : spin-unpolarised exchange potential (out,real(n),optional) ! vc : spin-unpolarised correlation potential (out,real(n),optional) ! vxup : spin-up exchange potential (out,real(n),optional) ! vxdn : spin-down exchange potential (out,real(n),optional) ! vcup : spin-up correlation potential (out,real(n),optional) ! vcdn : spin-down correlation potential (out,real(n),optional) ! dxdgr2 : de_x/d(|grad rho|^2) (out,real(n),optional) ! dxdgu2 : de_x/d(|grad rhoup|^2) (out,real(n),optional) ! dxdgd2 : de_x/d(|grad rhodn|^2) (out,real(n),optional) ! dxdgud : de_x/d((grad rhoup).(grad rhodn)) (out,real(n),optional) ! dcdgr2 : de_c/d(|grad rho|^2) (out,real(n),optional) ! dcdgu2 : de_c/d(|grad rhoup|^2) (out,real(n),optional) ! dcdgd2 : de_c/d(|grad rhodn|^2) (out,real(n),optional) ! dcdgud : de_c/d((grad rhoup).(grad rhodn)) (out,real(n),optional) ! dxdg2r : de_x/d(grad^2 rho) (out,real(n),optional) ! dxdg2u : de_x/d(grad^2 rhoup) (out,real(n),optional) ! dxdg2d : de_x/d(grad^2 rhodn) (out,real(n),optional) ! dcdg2r : de_c/d(grad^2 rho) (out,real(n),optional) ! dcdg2u : de_c/d(grad^2 rhoup) (out,real(n),optional) ! dcdg2d : de_c/d(grad^2 rhodn) (out,real(n),optional) ! wx : de_x/dtau (out,real(n),optional) ! wxup : de_x/dtauup (out,real(n),optional) ! wxdn : de_x/dtaudn (out,real(n),optional) ! wc : de_c/dtau (out,real(n),optional) ! wcup : de_c/dtauup (out,real(n),optional) ! wcdn : de_c/dtaudn (out,real(n),optional) ! !DESCRIPTION: ! Interface to the Libxc exchange-correlation functional library. The second ! and third integers in {\tt xctype} define the exchange and correlation ! functionals, respectively. ! ! !REVISION HISTORY: ! Created April 2009 (Tyrel McQueen) ! Modified September 2009 (JKD and TMQ) ! Updated for Libxc 1, July 2010 (JKD) ! Updated for Libxc 4, March 2018 (JKD) ! Updated for Libxc 5, May 2020 (JKD) ! Updated for Libxc 6, December 2022 (JKD) ! Updated for Fortran 2003 interface, October 2024 (JKD) !EOP !BOC implicit none ! mandatory arguments integer, intent(in) :: xctype(3),n ! optional arguments real(8), optional, intent(in) :: tempa real(8), optional, intent(in) :: rho(n),rhoup(n),rhodn(n) real(8), optional, intent(in) :: g2rho(n),g2up(n),g2dn(n) real(8), optional, intent(in) :: grho2(n),gup2(n),gdn2(n),gupdn(n) real(8), optional, intent(in) :: tau(n),tauup(n),taudn(n) real(8), optional, intent(out) :: ex(n),ec(n),vx(n),vc(n) real(8), optional, intent(out) :: vxup(n),vxdn(n),vcup(n),vcdn(n) real(8), optional, intent(out) :: dxdgr2(n),dxdgu2(n),dxdgd2(n),dxdgud(n) real(8), optional, intent(out) :: dxdg2r(n),dxdg2u(n),dxdg2d(n) real(8), optional, intent(out) :: wx(n),wxup(n),wxdn(n) real(8), optional, intent(out) :: dcdgr2(n),dcdgu2(n),dcdgd2(n),dcdgud(n) real(8), optional, intent(out) :: dcdg2r(n),dcdg2u(n),dcdg2d(n) real(8), optional, intent(out) :: wc(n),wcup(n),wcdn(n) ! local variables integer nspin,fmly,id,k integer(c_size_t) np type(xc_f03_func_t) p ! allocatable arrays real(8), allocatable :: r(:,:),sigma(:,:),vrho(:,:),vsigma(:,:) real(8), allocatable :: lapl(:,:),t(:,:),vlapl(:,:),vtau(:,:) if (present(rho)) then nspin=XC_UNPOLARIZED else if (present(rhoup).and.present(rhodn)) then nspin=XC_POLARIZED else write(*,*) write(*,'("Error(libxcifc): missing arguments")') write(*,*) stop end if if (xctype(2) /= 0) then if (xctype(2) == xctype(3)) then write(*,*) write(*,'("Error(libxcifc): Libxc exchange and correlation functionals")') write(*,'(" are the same : ",2I8)') xctype(2:3) write(*,*) stop end if end if ! convert number of points to long integer np=n ! loop over functional kinds (exchange or correlation) do k=2,3 id=xctype(k) if (id > 0) then fmly=xc_f03_family_from_id(id) ! initialise functional call xc_f03_func_init(p,id,nspin) select case(fmly) case(XC_FAMILY_LDA) !-------------------------! ! LDA functionals ! !-------------------------! ! set temperature for free energy functional if ((id == XC_LDA_XC_KSDT).or.(id == XC_LDA_XC_GDSMFB)) then call xc_f03_func_set_ext_params(p,[tempa]) end if if (k == 2) then ! exchange or a kinetic energy functional if (present(rho)) then if (present(ex)) then call xc_f03_lda_exc_vxc(p,np,rho,ex,vx) else call xc_f03_lda_vxc(p,np,rho,vx) end if else allocate(r(2,n),vrho(2,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) if (present(ex)) then call xc_f03_lda_exc_vxc(p,np,r,ex,vrho) else call xc_f03_lda_vxc(p,np,r,vrho) end if vxup(1:n)=vrho(1,1:n); vxdn(1:n)=vrho(2,1:n) deallocate(r,vrho) end if else ! correlation if (present(rho)) then if (present(ec)) then call xc_f03_lda_exc_vxc(p,np,rho,ec,vc) else call xc_f03_lda_vxc(p,np,rho,vc) end if else allocate(r(2,n),vrho(2,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) if (present(ec)) then call xc_f03_lda_exc_vxc(p,np,r,ec,vrho) else call xc_f03_lda_vxc(p,np,r,vrho) end if vcup(1:n)=vrho(1,1:n); vcdn=vrho(2,1:n) deallocate(r,vrho) end if end if case(XC_FAMILY_GGA,XC_FAMILY_HYB_GGA) !-------------------------! ! GGA functionals ! !-------------------------! if (k == 2) then ! exchange or a kinetic energy functional if (present(rho)) then if (present(ex)) then call xc_f03_gga_exc_vxc(p,np,rho,grho2,ex,vx,dxdgr2) else call xc_f03_gga_vxc(p,np,rho,grho2,vx,dxdgr2) end if else allocate(r(2,n),sigma(3,n),vrho(2,n),vsigma(3,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) sigma(1,1:n)=gup2(1:n) if (present(gupdn)) then sigma(2,1:n)=gupdn(1:n) else sigma(2,1:n)=0.d0 end if sigma(3,1:n)=gdn2(1:n) if (present(ex)) then call xc_f03_gga_exc_vxc(p,np,r,sigma,ex,vrho,vsigma) else call xc_f03_gga_vxc(p,np,r,sigma,vrho,vsigma) end if vxup(1:n)=vrho(1,1:n); vxdn(1:n)=vrho(2,1:n) dxdgu2(1:n)=vsigma(1,1:n) if (present(dxdgud)) dxdgud(1:n)=vsigma(2,1:n) dxdgd2(1:n)=vsigma(3,1:n) deallocate(r,sigma,vrho,vsigma) end if else ! correlation if (present(rho)) then if (present(ec)) then call xc_f03_gga_exc_vxc(p,np,rho,grho2,ec,vc,dcdgr2) else call xc_f03_gga_vxc(p,np,rho,grho2,vc,dcdgr2) end if else allocate(r(2,n),sigma(3,n),vrho(2,n),vsigma(3,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) sigma(1,1:n)=gup2(1:n) sigma(2,1:n)=gupdn(1:n) sigma(3,1:n)=gdn2(1:n) if (present(ec)) then call xc_f03_gga_exc_vxc(p,np,r,sigma,ec,vrho,vsigma) else call xc_f03_gga_vxc(p,np,r,sigma,vrho,vsigma) end if vcup(1:n)=vrho(1,1:n); vcdn(1:n)=vrho(2,1:n) dcdgu2(1:n)=vsigma(1,1:n) dcdgud(1:n)=vsigma(2,1:n) dcdgd2(1:n)=vsigma(3,1:n) deallocate(r,sigma,vrho,vsigma) end if end if case(XC_FAMILY_MGGA) !------------------------------! ! meta-GGA functionals ! !------------------------------! if (k == 2) then ! exchange or a kinetic energy functional if (present(rho)) then if (present(ex)) then call xc_f03_mgga_exc_vxc(p,np,rho,grho2,g2rho,tau,ex,vx,dxdgr2, & dxdg2r,wx) else call xc_f03_mgga_vxc(p,np,rho,grho2,g2rho,tau,vx,dxdgr2,dxdg2r,wx) end if else allocate(r(2,n),sigma(3,n),lapl(2,n),t(2,n)) allocate(vrho(2,n),vsigma(3,n),vlapl(2,n),vtau(2,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) sigma(1,1:n)=gup2(1:n); sigma(3,1:n)=gdn2(1:n) if (present(gupdn)) then sigma(2,1:n)=gupdn(1:n) else sigma(2,1:n)=0.d0 end if lapl(1,1:n)=g2up(1:n); lapl(2,1:n)=g2dn(1:n) t(1,1:n)=tauup(1:n); t(2,1:n)=taudn(1:n) if (present(ex)) then call xc_f03_mgga_exc_vxc(p,np,r,sigma,lapl,t,ex,vrho,vsigma,vlapl, & vtau) else call xc_f03_mgga_vxc(p,np,r,sigma,lapl,t,vrho,vsigma,vlapl,vtau) end if vxup(1:n)=vrho(1,1:n); vxdn(1:n)=vrho(2,1:n) dxdgu2(1:n)=vsigma(1,1:n); dxdgd2(1:n)=vsigma(3,1:n) if (present(dxdgud)) dxdgud(1:n)=vsigma(2,1:n) dxdg2u(1:n)=vlapl(1,1:n); dxdg2d(1:n)=vlapl(2,1:n) wxup(1:n)=vtau(1,1:n); wxdn(1:n)=vtau(2,1:n) deallocate(r,sigma,lapl,t) deallocate(vrho,vsigma,vlapl,vtau) end if else ! correlation if (present(rho)) then if (present(ec)) then call xc_f03_mgga_exc_vxc(p,np,rho,grho2,g2rho,tau,ec,vc,dcdgr2, & dcdg2r,wc) else call xc_f03_mgga_vxc(p,np,rho,grho2,g2rho,tau,vc,dcdgr2,dcdg2r,wc) end if else allocate(r(2,n),sigma(3,n),lapl(2,n),t(2,n)) allocate(vrho(2,n),vsigma(3,n),vlapl(2,n),vtau(2,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) sigma(1,1:n)=gup2(1:n) sigma(2,1:n)=gupdn(1:n) sigma(3,1:n)=gdn2(1:n) lapl(1,1:n)=g2up(1:n); lapl(2,1:n)=g2dn(1:n) t(1,1:n)=tauup(1:n); t(2,1:n)=taudn(1:n) if (present(ec)) then call xc_f03_mgga_exc_vxc(p,np,r,sigma,lapl,t,ec,vrho,vsigma,vlapl, & vtau) else call xc_f03_mgga_vxc(p,np,r,sigma,lapl,t,vrho,vsigma,vlapl,vtau) end if vcup(1:n)=vrho(1,1:n); vcdn(1:n)=vrho(2,1:n) dcdgu2(1:n)=vsigma(1,1:n) dcdgud(1:n)=vsigma(2,1:n) dcdgd2(1:n)=vsigma(3,1:n) dcdg2u(1:n)=vlapl(1,1:n); dcdg2d(1:n)=vlapl(2,1:n) wcup(1:n)=vtau(1,1:n); wcdn(1:n)=vtau(2,1:n) deallocate(r,sigma,lapl,t) deallocate(vrho,vsigma,vlapl,vtau) end if end if case default write(*,*) write(*,'("Error(libxcifc): unsupported Libxc functional family : ",I8)')& fmly write(*,*) stop end select ! destroy functional call xc_f03_func_end(p) else ! case when id=0 if (k == 2) then if (present(ex)) ex(1:n)=0.d0 if (present(vx)) vx(1:n)=0.d0 if (present(vxup)) vxup(1:n)=0.d0 if (present(vxdn)) vxdn(1:n)=0.d0 if (present(dxdgr2)) dxdgr2(1:n)=0.d0 if (present(dxdgu2)) dxdgu2(1:n)=0.d0 if (present(dxdgd2)) dxdgd2(1:n)=0.d0 if (present(dxdgud)) dxdgud(1:n)=0.d0 if (present(dxdg2r)) dxdg2r(1:n)=0.d0 if (present(dxdg2u)) dxdg2u(1:n)=0.d0 if (present(dxdg2d)) dxdg2d(1:n)=0.d0 if (present(wx)) wx(1:n)=0.d0 if (present(wxup)) wxup(1:n)=0.d0 if (present(wxdn)) wxdn(1:n)=0.d0 else if (present(ec)) ec(1:n)=0.d0 if (present(vc)) vc(1:n)=0.d0 if (present(vcup)) vcup(1:n)=0.d0 if (present(vcdn)) vcdn(1:n)=0.d0 if (present(dcdgr2)) dcdgr2(1:n)=0.d0 if (present(dcdgu2)) dcdgu2(1:n)=0.d0 if (present(dcdgd2)) dcdgd2(1:n)=0.d0 if (present(dcdgud)) dcdgud(1:n)=0.d0 if (present(dcdg2r)) dcdg2r(1:n)=0.d0 if (present(dcdg2u)) dcdg2u(1:n)=0.d0 if (present(dcdg2d)) dcdg2d(1:n)=0.d0 if (present(wc)) wc(1:n)=0.d0 if (present(wcup)) wcup(1:n)=0.d0 if (present(wcdn)) wcdn(1:n)=0.d0 end if end if end do end subroutine subroutine fxcifc_libxc(fxctype,n,rho,rhoup,rhodn,fxc,fxcuu,fxcud,fxcdd) use, intrinsic :: iso_c_binding implicit none ! mandatory arguments integer, intent(in) :: fxctype(3),n ! optional arguments real(8), optional, intent(in) :: rho(n),rhoup(n),rhodn(n) real(8), optional, intent(out) :: fxc(n),fxcuu(n),fxcud(n),fxcdd(n) ! local variables integer nspin,fmly,id,k integer(c_size_t) np type(xc_f03_func_t) p ! allocatable arrays real(8), allocatable :: r(:,:),f(:,:) np=n if (present(rho)) then nspin=XC_UNPOLARIZED else if (present(rhoup).and.present(rhodn)) then nspin=XC_POLARIZED else write(*,*) write(*,'("Error(libxcifc): missing arguments")') write(*,*) stop end if ! zero the kernel if (present(fxc)) fxc(1:n)=0.d0 if (present(fxcuu)) fxcuu(1:n)=0.d0 if (present(fxcud)) fxcud(1:n)=0.d0 if (present(fxcdd)) fxcdd(1:n)=0.d0 ! loop over functional kinds (exchange or correlation) do k=2,3 id=fxctype(k) if (id < 1) cycle fmly=xc_f03_family_from_id(id) ! initialise functional call xc_f03_func_init(p,id,nspin) select case(fmly) case(XC_FAMILY_LDA) !-------------------------! ! LDA functionals ! !-------------------------! if (present(rho)) then allocate(f(1,n)) call xc_f03_lda_fxc(p,np,rho,f) fxc(1:n)=fxc(1:n)+f(1,1:n) deallocate(f) else allocate(r(2,n),f(3,n)) r(1,1:n)=rhoup(1:n); r(2,1:n)=rhodn(1:n) call xc_f03_lda_fxc(p,np,r,f) fxcuu(1:n)=fxcuu(1:n)+f(1,1:n) fxcud(1:n)=fxcud(1:n)+f(2,1:n) fxcdd(1:n)=fxcdd(1:n)+f(3,1:n) deallocate(r,f) end if case default write(*,*) write(*,'("Error(libxcifc): unsupported Libxc functional family : ",I8)') & fmly write(*,'(" for calculating f_xc")') write(*,*) stop end select ! destroy functional call xc_f03_func_end(p) end do end subroutine subroutine xcdata_libxc(xctype,xcdescr,xcspin,xcgrad,hybrid,hybridc) implicit none ! arguments integer, intent(in) :: xctype(3) character(264), intent(out) :: xcdescr integer, intent(out) :: xcspin,xcgrad logical, intent(out) :: hybrid real(8), intent(out) :: hybridc ! local variables integer k,id,fmly,g character(128) name type(xc_f03_func_t) p ! check version is compatible call xc_f03_version(libxcv(1),libxcv(2),libxcv(3)) if (all(libxcv(1) /= [6,7])) then write(*,*) write(*,'("Error(libxcifc): incompatible Libxc version : ",I0,".",I0,".",& &I0)') libxcv(:) write(*,*) stop end if ! undefined spin polarisation xcspin=-1 ! undefined gradient type xcgrad=-1 ! not a hybrid functional by default hybrid=.false. ! default description xcdescr='none' do k=2,3 id=xctype(k) if (id < 1) cycle ! initialise functional call xc_f03_func_init(p,id,XC_UNPOLARIZED) !-----------------------! ! gradient type ! !-----------------------! g=grad(p) if (g < 0) then write(*,*) write(*,'("Error(libxcifc): unsupported gradient type")') write(*,*) stop end if if (k == 3) then if ((xcgrad >= 0).and.(g /= xcgrad)) then write(*,*) write(*,'("Error(libxcifc): inconsistent exchange and correlation & &gradient types")') write(*,*) stop end if end if xcgrad=g !----------------------------! ! hybrid functionals ! !----------------------------! fmly=xc_f03_family_from_id(id) ! hybrid GGA functionals if (fmly == XC_FAMILY_HYB_GGA) then if (k == 2) then write(*,*) write(*,'("Error(libxcifc): set only correlation part of xctype for & &Libxc hybrids")') write(*,*) stop end if ! set the hybrid mixing coefficient hybridc=xc_f03_hyb_exx_coef(p) hybrid=.true. end if !--------------------------------! ! functional description ! !--------------------------------! name=xc_f03_functional_get_name(id) if (k == 2) then xcdescr=trim(name) else xcdescr=trim(xcdescr)//'; '//trim(name) end if ! destroy functional call xc_f03_func_end(p) end do end subroutine integer function grad(p) implicit none ! arguments type(xc_f03_func_t), intent(in) :: p ! local variables type(xc_f03_func_info_t) info type(xc_f03_func_t) pa integer fmly,flg,knd integer naux,i ! allocatable arrays integer, allocatable :: ida(:) info=xc_f03_func_get_info(p) fmly=xc_f03_func_info_get_family(info) select case(fmly) case(XC_FAMILY_LDA) ! no gradients required grad=0 case(XC_FAMILY_GGA,XC_FAMILY_HYB_GGA) ! GGA gradients required grad=2 case(XC_FAMILY_MGGA) flg=xc_f03_func_info_get_flags(info) if (iand(flg,XC_FLAGS_NEEDS_LAPLACIAN) == 0) then ! tau and no Laplacian grad=4 else ! tau and Laplacian grad=5 end if ! check if tau is not required knd=xc_f03_func_info_get_kind(info) if (knd == XC_KINETIC) then ! this is a kinetic energy functional so tau is not required grad=3 else ! this is an exchange and/or correlation functional naux=xc_f03_num_aux_funcs(p) allocate(ida(naux)) call xc_f03_aux_func_ids(p,ida) do i=1,naux call xc_f03_func_init(pa,ida(i),XC_UNPOLARIZED) info=xc_f03_func_get_info(pa) knd=xc_f03_func_info_get_kind(info) call xc_f03_func_end(pa) if (knd == XC_KINETIC) then ! this is a deorbitalised functional and does not require tau grad=3 exit end if end do deallocate(ida) end if case default grad=-1 end select end function !EOC end module elk-10.4.5/src/PaxHeaders/zfftifc_mkl.f900000644000000000000000000000013214760372377015057 xustar0030 mtime=1740764415.463365099 30 atime=1740764415.463365099 30 ctime=1740764415.463365099 elk-10.4.5/src/zfftifc_mkl.f900000644002504400250440000000365014760372377017605 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine zfftifc(nd,n,sgn,z) use mkl_dfti implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn complex(8), intent(inout) :: z(*) ! local variables integer status,p real(8) t1 type(DFTI_DESCRIPTOR), pointer :: handle ! interface to the Intel MKL advanced Discreet Fourier Transform (DFT) routines ! (with thanks to Torbjorn Bjorkman) p=product(n(1:nd)) t1=1.d0/dble(p) status=DftiCreateDescriptor(handle,DFTI_DOUBLE,DFTI_COMPLEX,nd,n) status=DftiSetValue(handle,DFTI_FORWARD_SCALE,t1) status=DftiCommitDescriptor(handle) if (sgn == -1) then status=DftiComputeForward(handle,z) else status=DftiComputeBackward(handle,z) end if status=DftiFreeDescriptor(handle) end subroutine subroutine rzfftifc(nd,n,sgn,r,z) use mkl_dfti implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn real(8), intent(inout) :: r(*) complex(8), intent(inout) :: z(*) ! local variables integer status,p,i real(8) t1 type(DFTI_DESCRIPTOR), pointer :: handle ! automatic arrays integer strides(0:nd) p=product(n(1:nd)) t1=1.d0/dble(p) status=DftiCreateDescriptor(handle,DFTI_DOUBLE,DFTI_REAL,nd,n) status=DftiSetValue(handle,DFTI_CONJUGATE_EVEN_STORAGE,DFTI_COMPLEX_COMPLEX) status=DftiSetValue(handle,DFTI_PLACEMENT,DFTI_NOT_INPLACE) status=DftiSetValue(handle,DFTI_FORWARD_SCALE,t1) strides(0)=0 strides(1)=1 if (nd > 1) then strides(2)=n(1)/2+1 do i=2,nd-1 strides(i+1)=strides(i)*n(i) end do end if if (sgn == -1) then status=DftiSetValue(handle,DFTI_OUTPUT_STRIDES,strides) status=DftiCommitDescriptor(handle) status=DftiComputeForward(handle,r,z) else status=DftiSetValue(handle,DFTI_INPUT_STRIDES,strides) status=DftiCommitDescriptor(handle) status=DftiComputeBackward(handle,z,r) end if status=DftiFreeDescriptor(handle) end subroutine elk-10.4.5/src/PaxHeaders/cfftifc_mkl.f900000644000000000000000000000013214760372377015030 xustar0030 mtime=1740764415.465365109 30 atime=1740764415.465365109 30 ctime=1740764415.465365109 elk-10.4.5/src/cfftifc_mkl.f900000644002504400250440000000362014760372377017553 0ustar00dewhurstdewhurst00000000000000 ! Copyright (C) 2022 J. K. Dewhurst and S. Sharma. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. subroutine cfftifc(nd,n,sgn,c) use mkl_dfti implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn complex(4), intent(inout) :: c(*) ! local variables integer status,p real(4) t1 type(DFTI_DESCRIPTOR), pointer :: handle ! interface to the Intel MKL advanced Discreet Fourier Transform (DFT) routines ! (with thanks to Torbjorn Bjorkman) p=product(n(1:nd)) t1=1.e0/real(p) status=DftiCreateDescriptor(handle,DFTI_SINGLE,DFTI_COMPLEX,nd,n) status=DftiSetValue(handle,DFTI_FORWARD_SCALE,t1) status=DftiCommitDescriptor(handle) if (sgn == -1) then status=DftiComputeForward(handle,c) else status=DftiComputeBackward(handle,c) end if status=DftiFreeDescriptor(handle) end subroutine subroutine rcfftifc(nd,n,sgn,r,c) use mkl_dfti implicit none ! arguments integer, intent(in) :: nd,n(nd),sgn real(4), intent(inout) :: r(*) complex(4), intent(inout) :: c(*) ! local variables integer status,p,i real(4) t1 type(DFTI_DESCRIPTOR), pointer :: handle ! automatic arrays integer strides(0:nd) p=product(n(1:nd)) t1=1.e0/real(p) status=DftiCreateDescriptor(handle,DFTI_SINGLE,DFTI_REAL,nd,n) status=DftiSetValue(handle,DFTI_CONJUGATE_EVEN_STORAGE,DFTI_COMPLEX_COMPLEX) status=DftiSetValue(handle,DFTI_PLACEMENT,DFTI_NOT_INPLACE) status=DftiSetValue(handle,DFTI_FORWARD_SCALE,t1) strides(0)=0 strides(1)=1 if (nd > 1) then strides(2)=n(1)/2+1 do i=2,nd-1 strides(i+1)=strides(i)*n(i) end do end if if (sgn == -1) then status=DftiSetValue(handle,DFTI_OUTPUT_STRIDES,strides) status=DftiCommitDescriptor(handle) status=DftiComputeForward(handle,r,c) else status=DftiSetValue(handle,DFTI_INPUT_STRIDES,strides) status=DftiCommitDescriptor(handle) status=DftiComputeBackward(handle,c,r) end if status=DftiFreeDescriptor(handle) end subroutine elk-10.4.5/PaxHeaders/examples0000644000000000000000000000013214760372377013213 xustar0030 mtime=1740764415.918367461 30 atime=1740764415.476365166 30 ctime=1740764415.918367461 elk-10.4.5/examples/0000755002504400250440000000000014760372377016012 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/PaxHeaders/BSE0000644000000000000000000000013214760372377013624 xustar0030 mtime=1740764415.490365239 30 atime=1740764415.477365172 30 ctime=1740764415.490365239 elk-10.4.5/examples/BSE/0000755002504400250440000000000014760372377016423 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0.9875000000 0.3604418385E-02 0.9887500000 0.3589764894E-02 0.9900000000 0.3575192493E-02 0.9912500000 0.3560700608E-02 0.9925000000 0.3546288670E-02 0.9937500000 0.3531956115E-02 0.9950000000 0.3517702383E-02 0.9962500000 0.3503526919E-02 0.9975000000 0.3489429174E-02 0.9987500000 0.3475408602E-02 elk-10.4.5/examples/BSE/Si/PaxHeaders/elk.in0000644000000000000000000000013214760372377015357 xustar0030 mtime=1740764415.485365213 30 atime=1740764415.485365213 30 ctime=1740764415.485365213 elk-10.4.5/examples/BSE/Si/elk.in0000644002504400250440000000331014760372377020076 0ustar00dewhurstdewhurst00000000000000 ! BSE optical spectrum of silicon. Note that the non-zero vkloff is needed to ! make the system non-metallic, i.e. all occupation numbers in EIGVAL.OUT should ! be either 0 or 1. If this is not the case, then the response function will be ! too large. This is quite a time-consuming calculation and should be run on ! a multi-processor system. ! Silicon is surprisingly difficult for a BSE calculation: it requires quite a ! large k-point set for good convergence, unlike the excitonic peak in LiF. tasks 0 ! ground-state calculation 120 ! compute momentum matrix elements 121 ! compute RPA dielectric function with no local field contributions 180 ! generate RPA dielectric function with local field contributions 185 ! write the BSE Hamiltonian matrix to file 186 ! diagonalise the BSE matrix 187 ! compute BSE dielectric function ! this should be small (but not so small that it affects the results!) for a ! fast calculation because the wavefunctions used in the construction of the BSE ! matrix elements are expanded to this angular momentum cut-off lmaxo 4 ! number of valence states to use in BSE Hamiltonian nvbse 3 ! number of conduction states ncbse 4 ! a scissor correction is required to match the gap to experiment scissor 0.0331 swidth 0.005 wplot 800 100 0 : nwplot, ngrkf, nswplot 0.0 1.0 : wplot avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 5 5 5 vkloff 0.25 0.5 0.625 elk-10.4.5/examples/BSE/PaxHeaders/CaO-core0000644000000000000000000000013214760372377015214 xustar0030 mtime=1740764415.489365234 30 atime=1740764415.485365213 30 ctime=1740764415.489365234 elk-10.4.5/examples/BSE/CaO-core/0000755002504400250440000000000014760372377020013 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/BSE/CaO-core/PaxHeaders/Ca_lo.in0000644000000000000000000000013214760372377016636 xustar0030 mtime=1740764415.487365224 30 atime=1740764415.487365224 30 ctime=1740764415.487365224 elk-10.4.5/examples/BSE/CaO-core/Ca_lo.in0000644002504400250440000000357314760372377021370 0ustar00dewhurstdewhurst00000000000000 'Ca_lo' : spsymb 'calcium' : spname -20.0000 : spzn 73057.72467 : spmass 0.447214E-06 2.2000 40.2509 500 : sprmin, rmt, sprmax, nrmt 8 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 T 2 1 1 2.00000 F 2 1 2 4.00000 F 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -12.300 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -1.9708 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -1.2735 0 T 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0.5000 0 T elk-10.4.5/examples/BSE/CaO-core/PaxHeaders/O.in0000644000000000000000000000013214760372377016017 xustar0030 mtime=1740764415.488365229 30 atime=1740764415.488365229 30 ctime=1740764415.488365229 elk-10.4.5/examples/BSE/CaO-core/O.in0000644002504400250440000000222014760372377020535 0ustar00dewhurstdewhurst00000000000000 'O' : spsymb 'oxygen' : spname -8.00000 : spzn 29165.12202 : spmass 0.707107E-06 1.6000 22.7954 300 : sprmin, rmt, sprmax, nrmt 4 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -1.1227 0 T elk-10.4.5/examples/BSE/CaO-core/PaxHeaders/elk.in0000644000000000000000000000013214760372377016374 xustar0030 mtime=1740764415.490365239 30 atime=1740764415.489365234 30 ctime=1740764415.490365239 elk-10.4.5/examples/BSE/CaO-core/elk.in0000644002504400250440000000506214760372377021121 0ustar00dewhurstdewhurst00000000000000 ! This example demonstrates the calculation of the Ca 2p 1/2 - 2p 3/2 (L2 / L3) ! x-ray absorption spectra in CaO. The Ca 2p states are treated as local ! orbitals in Ca_lo.in; additional local orbitals are added to allow an accurate ! description of the unoccupied 3d states (compare with the default version of Ca.in). ! Look at the imaginary part of the spectrum (EPSILON_BSE_11.OUT) in the range 11.8 to ! 12.5 Ha. Compare to the independent-particle calculation (EPSILON_11.OUT). ! Try switching off the exchange and the direct term in the BSE Hamiltonian ! individually (set hxbse/hdbse to .false.). ! For a converged spectrum a lot more k-points (6 x 6 x 6 or more) are needed. ! The numerical cut-offs are well converged, so the computation is quite time ! and memory consuming. Run with hybrid parallelization (MPI across nodes, OpenMP ! across cores) on a cluster for smaller memory footprint. Compare with calculations ! and experimental data in J. Phys. Condens. Matter 23, 145501 (2011). ! Example by Markus Meinert. tasks 0 ! ground-state calculation 120 ! compute momentum matrix elements 121 ! compute RPA dielectric function without local field contributions 180 ! generate RPA dielectric function with local field contributions 185 ! write the BSE Hamiltonian matrix to file 186 ! diagonalise BSE matrix 187 ! compute BSE dielectric function ! do not include valence bands right below E_F nvbse 0 ! additional valence bands for the BSE calculation - these are the six 2p states ! of Ca (check EIGVAL.OUT) istxbse 1 2 3 4 5 6 ! number of conduction band states for the BSE calculation ncbse 20 ! large number of empty states required nempty 20 ! enhanced G-vector cut-off of local contribution to RPA gmaxrf 5.0 ! the spectrum is very sensitive to the k-point mesh ngridk 2 2 2 ! use a symmetry breaking shift for more efficient use of the k-points vkloff 0.05 0.15 0.25 ! Broyden mixing for fast convergence mixtype 3 ! the energy window for the plot starts at zero by default; ! sufficient energy points needed wplot 5000 100 0 0.0 14.0 ! include spin-orbit coupling for the 2p 1/2 - 2p 3/2 splitting spinorb .true. ! about 0.27 eV Lorentzian broadening to simulate lifetime effects swidth 0.01 sppath './' avec 4.545 4.545 0.0 4.545 -4.545 0.0 4.545 0.0 4.545 atoms 2 : nspecies 'Ca_lo.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'O.in' 1 0.5 0.5 0.0 elk-10.4.5/examples/BSE/PaxHeaders/LiF0000644000000000000000000000013214760372377014276 xustar0030 mtime=1740764415.491365244 30 atime=1740764415.490365239 30 ctime=1740764415.491365244 elk-10.4.5/examples/BSE/LiF/0000755002504400250440000000000014760372377017075 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/BSE/LiF/PaxHeaders/elk.in0000644000000000000000000000013214760372377015456 xustar0030 mtime=1740764415.491365244 30 atime=1740764415.491365244 30 ctime=1740764415.491365244 elk-10.4.5/examples/BSE/LiF/elk.in0000644002504400250440000000217614760372377020206 0ustar00dewhurstdewhurst00000000000000 ! BSE optical spectrum of lithium fluoride. This material has a prominent ! excitonic peak, which is absent in the usual RPA dielectric function. tasks 0 ! ground-state calculation 120 ! compute momentum matrix elements 121 ! compute RPA dielectric function with no local field contributions 180 ! generate RPA dielectric function with local field contributions 185 ! write BSE Hamiltonian matrix 186 ! diagonalise BSE matrix 187 ! generate BSE dielectric function scissor 0.21 ! number of BSE valence states nvbse 3 ! number of BSE conduction states ncbse 4 ! G-vector cut-off of local contribution to RPA gmaxrf 3.0 swidth 0.005 nempty 8 wplot 800 100 0 : nwplot, ngrkf, nswplot 0.0 1.5 : wplot avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 4 4 4 elk-10.4.5/examples/PaxHeaders/ELF0000644000000000000000000000013114760372377013620 xustar0030 mtime=1740764415.495365265 29 atime=1740764415.49236525 30 ctime=1740764415.495365265 elk-10.4.5/examples/ELF/0000755002504400250440000000000014760372377016420 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELF/PaxHeaders/BN0000644000000000000000000000013014760372377014116 xustar0029 mtime=1740764415.49436526 30 atime=1740764415.493365255 29 ctime=1740764415.49436526 elk-10.4.5/examples/ELF/BN/0000755002504400250440000000000014760372377016717 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELF/BN/PaxHeaders/elk.in0000644000000000000000000000013114760372377015277 xustar0030 mtime=1740764415.495365265 29 atime=1740764415.49436526 30 ctime=1740764415.495365265 elk-10.4.5/examples/ELF/BN/elk.in0000644002504400250440000000105514760372377020023 0ustar00dewhurstdewhurst00000000000000 ! Electron localisation function (ELF) of cubic boron nitride. Note that the ELF ! is not continuous at the muffin-tin boundaries. To make it smooth increase ! several parameters such as rgkmax, gmaxvr, lmaxo and lmaxapw. Alternatively, ! run with highq=.true. tasks 0 51 plot1d 2 400 0.0 0.0 0.0 1.0 1.0 1.0 avec 3.4204 3.4204 0.0000 3.4204 0.0000 3.4204 0.0000 3.4204 3.4204 sppath '../../../species/' atoms 2 'B.in' 1 0.0 0.0 0.0 'N.in' 1 0.25 0.25 0.25 ngridk 2 2 2 vkloff 0.25 0.5 0.625 elk-10.4.5/examples/ELF/PaxHeaders/Ru0000644000000000000000000000013214760372377014207 xustar0030 mtime=1740764415.497365276 30 atime=1740764415.495365265 30 ctime=1740764415.497365276 elk-10.4.5/examples/ELF/Ru/0000755002504400250440000000000014760372377017006 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELF/Ru/PaxHeaders/Ru.in0000644000000000000000000000012714760372377015206 xustar0029 mtime=1740764415.49636527 29 atime=1740764415.49636527 29 ctime=1740764415.49636527 elk-10.4.5/examples/ELF/Ru/Ru.in0000644002504400250440000000404114760372377017723 0ustar00dewhurstdewhurst00000000000000 'Ru' : spsymb 'ruthenium' : spname -44.0000 : spzn 184239.3392 : spmass 0.301511E-06 2.0000 43.5262 600 : sprmin, rmt, sprmax, nrmt 15 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 3.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 1 : nlx 2 2 : lx, io 0.1500 0 F : apwe0, apwdm, apwve 0.1500 1 F 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0.1500 2 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -2.6548 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -1.6432 0 T elk-10.4.5/examples/ELF/Ru/PaxHeaders/elk.in0000644000000000000000000000013214760372377015367 xustar0030 mtime=1740764415.498365281 30 atime=1740764415.497365276 30 ctime=1740764415.498365281 elk-10.4.5/examples/ELF/Ru/elk.in0000644002504400250440000000146714760372377020121 0ustar00dewhurstdewhurst00000000000000 ! Example due to A. Baranov on how to obtain a very smooth electron localisation ! function (ELF). Since the ELF depends on derivatives of the density it can ! sometimes be mismatched at the muffin-tin boundaries. This can be corrected ! by using high cut-offs for angular momenta and APW functions. Note also that a ! modified species file Ru.in is used. tasks 0 31 51 avec 4.42816109463 -2.5566 0.0 0.0 5.1132 0.0 0.0 0.0 8.0901 atoms 1 'Ru.in' 2 0.3333333333 0.6666666667 0.25 0.6666666667 0.3333333333 0.75 ! this ensures that no radial points will be skipped when computing the density lradstp 1 rgkmax 11.0 gmaxvr 22.0 lmaxapw 12 lmaxo 12 ngridk 2 2 1 vkloff 0.5 0.5 0.5 plot1d 2 1000 0.0 0.0 0.0 0.0 1.0 0.0 elk-10.4.5/examples/PaxHeaders/Hartree-Fock0000644000000000000000000000013214760372377015465 xustar0030 mtime=1740764415.501365296 30 atime=1740764415.498365281 30 ctime=1740764415.501365296 elk-10.4.5/examples/Hartree-Fock/0000755002504400250440000000000014760372377020264 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Hartree-Fock/PaxHeaders/HEG0000644000000000000000000000013214760372377016070 xustar0030 mtime=1740764415.500365291 30 atime=1740764415.499365286 30 ctime=1740764415.500365291 elk-10.4.5/examples/Hartree-Fock/HEG/0000755002504400250440000000000014760372377020667 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Hartree-Fock/HEG/PaxHeaders/elk.in0000644000000000000000000000013214760372377017250 xustar0030 mtime=1740764415.500365291 30 atime=1740764415.500365291 30 ctime=1740764415.500365291 elk-10.4.5/examples/Hartree-Fock/HEG/elk.in0000644002504400250440000000065214760372377021775 0ustar00dewhurstdewhurst00000000000000 ! Hartree-Fock ground state of the homogenous electron gas. The Wigner radius ! (r_s) is written to INFO.OUT. Note that the exact exchange energy is only ! computed during the last iteration. tasks 0 5 chgexs 10.0 ! use the unit cell of aluminium avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.75 ! note that low density gases require denser k-point grids! ngridk 2 2 2 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/Hartree-Fock/PaxHeaders/Si0000644000000000000000000000013214760372377016040 xustar0030 mtime=1740764415.502365301 30 atime=1740764415.501365296 30 ctime=1740764415.502365301 elk-10.4.5/examples/Hartree-Fock/Si/0000755002504400250440000000000014760372377020637 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Hartree-Fock/Si/PaxHeaders/elk.in0000644000000000000000000000013214760372377017220 xustar0030 mtime=1740764415.503365307 30 atime=1740764415.502365301 30 ctime=1740764415.503365307 elk-10.4.5/examples/Hartree-Fock/Si/elk.in0000644002504400250440000000151214760372377021741 0ustar00dewhurstdewhurst00000000000000 ! Hartree-Fock calculation of silicon. Note that this is still an experimental ! feature in Elk. It is also quite slow and is best run using OpenMP on a ! multi-processor machine. ! Important: the exact exchange energy is only calculated on the last iteration. ! All previously calculated exchange energies are approximate. tasks 0 5 ! Hartree-Fock is treated as a second-variational correction to the Kohn-Sham ! problem. Thus a large number of empty states are required for convergence. nempty 8 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 2 2 2 vkloff 0.25 0.25 0.25 elk-10.4.5/examples/PaxHeaders/TDDFT-magnetic-response0000644000000000000000000000013214760372377017501 xustar0030 mtime=1740764415.509365338 30 atime=1740764415.503365307 30 ctime=1740764415.509365338 elk-10.4.5/examples/TDDFT-magnetic-response/0000755002504400250440000000000014760372377022300 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-magnetic-response/PaxHeaders/Ni-magnetic-response0000644000000000000000000000013214760372377023470 xustar0030 mtime=1740764415.507365328 30 atime=1740764415.504365312 30 ctime=1740764415.507365328 elk-10.4.5/examples/TDDFT-magnetic-response/Ni-magnetic-response/0000755002504400250440000000000014760372377026267 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0.4666666667E-02 6.093511471 0.5000000000E-02 11.43418701 0.5333333333E-02 13.05307386 0.5666666667E-02 12.67045067 0.6000000000E-02 11.57071734 0.6333333333E-02 10.32941695 0.6666666667E-02 9.158722357 0.7000000000E-02 8.128141390 0.7333333333E-02 7.252062436 0.7666666667E-02 6.516791089 0.8000000000E-02 5.917830063 0.8333333333E-02 5.463322839 0.8666666667E-02 5.114826421 0.9000000000E-02 4.833042646 0.9333333333E-02 4.631614923 0.9666666667E-02 4.493575097 0.1000000000E-01 4.411970992 0.1033333333E-01 4.403105999 0.1066666667E-01 4.447642841 0.1100000000E-01 4.485349736 0.1133333333E-01 4.435113452 0.1166666667E-01 4.271194411 0.1200000000E-01 4.042496785 0.1233333333E-01 3.806813331 0.1266666667E-01 3.595745727 0.1300000000E-01 3.407989749 0.1333333333E-01 3.228114181 0.1366666667E-01 3.062801866 0.1400000000E-01 2.938586661 0.1433333333E-01 2.872491455 0.1466666667E-01 2.837604389 0.1500000000E-01 2.787366568 0.1533333333E-01 2.719670235 0.1566666667E-01 2.657991234 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0.1800000000E-01 -0.4463923863 0.1833333333E-01 -0.4325528159 0.1866666667E-01 -0.4159591229 0.1900000000E-01 -0.4025242244 0.1933333333E-01 -0.3987401259 0.1966666667E-01 -0.4042694944 elk-10.4.5/examples/TDDFT-magnetic-response/Ni-magnetic-response/PaxHeaders/elk.in0000644000000000000000000000013214760372377024650 xustar0030 mtime=1740764415.508365333 30 atime=1740764415.508365333 30 ctime=1740764415.508365333 elk-10.4.5/examples/TDDFT-magnetic-response/Ni-magnetic-response/elk.in0000644002504400250440000000161014760372377027370 0ustar00dewhurstdewhurst00000000000000 ! Magnetic response of fcc nickel. Try plotting the transverse component as a ! function of frequency. Compare to B. Rousseau, A. Eiguren and A. Bergara, ! Phys. Rev. B 85, 054305 (2012) and references therein. tasks 0 330 ! energy cut-off for Kohn-Sham response function emaxrf 1.5 ! G-vector cut-off for response function gmaxrf 5.0 ! frequency plot range wplot 60 100 1 0 0.020 ! q-vector of response function vecql 0.1 0.1 0.0 spinpol .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ! dense k-point grid is required for response functions ngridk 10 10 10 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/TDDFT-magnetic-response/PaxHeaders/Ni-magnon-spiral0000644000000000000000000000013214760372377022614 xustar0030 mtime=1740764415.509365338 30 atime=1740764415.509365338 30 ctime=1740764415.509365338 elk-10.4.5/examples/TDDFT-magnetic-response/Ni-magnon-spiral/0000755002504400250440000000000014760372377025413 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-magnetic-response/Ni-magnon-spiral/PaxHeaders/elk.in0000644000000000000000000000013214760372377023774 xustar0030 mtime=1740764415.510365343 30 atime=1740764415.510365343 30 ctime=1740764415.510365343 elk-10.4.5/examples/TDDFT-magnetic-response/Ni-magnon-spiral/elk.in0000644002504400250440000000334614760372377026524 0ustar00dewhurstdewhurst00000000000000 ! In this example, the frequency of a magnon at a particular q-vector in fcc Ni ! is determined. Computing a magnon frequency requires the energy difference, ! dE, between the ferromagnetic and a conical spin-spiral state with small polar ! angle theta. The following formula can then be used to compute the frequency: ! ! w(q) = (4/M) dE / sin^2(theta) ! ! where M is the total moment in the unit cell. See Q. Niu and L. Kleinman, ! Phys. Rev. Lett. 80, 2205 (1998). It is good practice to fix a q and then run ! two fixed spin direction calculations: one at theta=0, and the other at a ! finite theta (in this case 15 degrees). ! Note that the energy difference is very small (order of meV), and the ! calculation has to be very well converged in all parameters. As a result this ! example is best run on a multi-processor, and is still quite time-consuming. tasks 0 stype 1 taufsm 0.01 swidth 0.005 rgkmax 8.0 gmaxvr 14.0 lmaxapw 8 lmaxo 8 ! tight convergence required epspot 1.d-9 epsengy 1.d-6 ! use a fixed spin direction calculation fsmtype -1 ! use a polar angle of 15 degrees momfix 0.0 0.258819045 0.965925826 ! large global field in same direction as momfix bfieldc 0.0 0.258819045 0.965925826 spinsprl .true. ! spin-spiral q-vector in lattice coordinates vqlss 0.1 0.1 0.0 nempty 10 ! very fine k-point grid required for good convergence ngridk 20 20 20 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 ! experimental lattice parameter scale 3.325 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/PaxHeaders/basic0000644000000000000000000000013214760372377014274 xustar0030 mtime=1740764415.544365519 30 atime=1740764415.511365348 30 ctime=1740764415.544365519 elk-10.4.5/examples/basic/0000755002504400250440000000000014760372377017073 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/PaxHeaders/Au0000644000000000000000000000013214760372377014641 xustar0030 mtime=1740764415.512365353 30 atime=1740764415.512365353 30 ctime=1740764415.512365353 elk-10.4.5/examples/basic/Au/0000755002504400250440000000000014760372377017440 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Au/PaxHeaders/elk.in0000644000000000000000000000013214760372377016021 xustar0030 mtime=1740764415.513365359 30 atime=1740764415.513365359 30 ctime=1740764415.513365359 elk-10.4.5/examples/basic/Au/elk.in0000644002504400250440000000125214760372377020543 0ustar00dewhurstdewhurst00000000000000 ! Example of spin-orbit coupling for Au. Try comparing the band structure ! without spin-orbit coupling. tasks 0 20 spinorb .true. avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.85 sppath '../../../species/' atoms 1 : nspecies 'Au.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 plot1d 7 100 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/basic/PaxHeaders/HfSiO40000644000000000000000000000013214760372377015330 xustar0030 mtime=1740764415.515365369 30 atime=1740764415.513365359 30 ctime=1740764415.515365369 elk-10.4.5/examples/basic/HfSiO4/0000755002504400250440000000000014760372377020127 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/HfSiO4/PaxHeaders/elk.in0000644000000000000000000000013214760372377016510 xustar0030 mtime=1740764415.515365369 30 atime=1740764415.515365369 30 ctime=1740764415.515365369 elk-10.4.5/examples/basic/HfSiO4/elk.in0000644002504400250440000000464614760372377021244 0ustar00dewhurstdewhurst00000000000000 ! HfSiO4 generated with spacegroup data from Am. Mineral. 67, 804 (1982). tasks 0 ! perform a single averaging of the muffin-tin radii mrmtav 1 ngridk 2 2 2 ! Atomic positions generated by spacegroup version 1.2.00 ! Hermann-Mauguin symbol : I41/amd:2 ! Hall symbol : -I 4bd 2 ! Schoenflies symbol : D4h^19 ! space group number : 141:2 ! lattice constants (a,b,c) : 12.42022400 12.42022400 11.26881400 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 90.00000000 ! number of conventional unit cells : 1 1 1 ! reduction to primitive cell : T ! Wyckoff positions : ! species : 1, Hf.in ! 0.000000000 0.7500000000 0.1250000000 ! species : 2, Si.in ! 0.000000000 0.7500000000 0.6250000000 ! species : 3, O.in ! 0.000000000 0.6550000000E-01 0.1948000000 avec 6.210112000 6.210112000 5.634407000 6.210112000 6.210112000 -5.634407000 6.210112000 -6.210112000 5.634407000 sppath '../../../species/' atoms 3 : nspecies 'Hf.in' : spfname 2 : natoms; atposl, bfcmt below 0.87500000 0.87500000 0.25000000 0.00000000 0.00000000 0.00000000 0.12500000 0.12500000 0.75000000 0.00000000 0.00000000 0.00000000 'Si.in' : spfname 2 : natoms; atposl, bfcmt below 0.37500000 0.37500000 0.25000000 0.00000000 0.00000000 0.00000000 0.62500000 0.62500000 0.75000000 0.00000000 0.00000000 0.00000000 'O.in' : spfname 8 : natoms; atposl, bfcmt below 0.26030000 0.80520000 0.93450000 0.00000000 0.00000000 0.00000000 0.73970000 0.19480000 0.06550000 0.00000000 0.00000000 0.00000000 0.19480000 0.73970000 0.43450000 0.00000000 0.00000000 0.00000000 0.80520000 0.26030000 0.56550000 0.00000000 0.00000000 0.00000000 0.62930000 0.80520000 0.56550000 0.00000000 0.00000000 0.00000000 0.37070000 0.19480000 0.43450000 0.00000000 0.00000000 0.00000000 0.19480000 0.37070000 0.06550000 0.00000000 0.00000000 0.00000000 0.80520000 0.62930000 0.93450000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/basic/HfSiO4/PaxHeaders/spacegroup.in0000644000000000000000000000013214760372377020105 xustar0030 mtime=1740764415.516365374 30 atime=1740764415.516365374 30 ctime=1740764415.516365374 elk-10.4.5/examples/basic/HfSiO4/spacegroup.in0000644002504400250440000000101414760372377022623 0ustar00dewhurstdewhurst00000000000000 'I41/amd:2' : hrmg 12.420224 12.420224 11.268814 : a, b, c 90.0 90.0 90.0 : ab, ac, bc 1 1 1 : ncell .true. : primcell 3 : nspecies 'Hf' 'Hf.in' : spsymb, spfname 1 : nwpos 0.0000 0.7500 0.1250 : wpos 'Si' 'Si.in' 1 0.0000 0.7500 0.6250 'O' 'O.in' 1 0.0000 0.0655 0.1948 elk-10.4.5/examples/basic/PaxHeaders/Si0000644000000000000000000000013214760372377014647 xustar0030 mtime=1740764415.517365379 30 atime=1740764415.517365379 30 ctime=1740764415.517365379 elk-10.4.5/examples/basic/Si/0000755002504400250440000000000014760372377017446 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Si/PaxHeaders/elk.in0000644000000000000000000000013214760372377016027 xustar0030 mtime=1740764415.518365385 30 atime=1740764415.518365385 30 ctime=1740764415.518365385 elk-10.4.5/examples/basic/Si/elk.in0000644002504400250440000000141714760372377020554 0ustar00dewhurstdewhurst00000000000000 ! Band structure of silicon. The points listed after plot1d below are the ! vertices joined in the band structure. tasks 0 20 ! use Broyden mixing mixtype 3 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 2 2 2 vkloff 0.25 0.5 0.625 ! These are the vertices to be joined for the band structure plot plot1d 7 200 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/basic/PaxHeaders/graphene0000644000000000000000000000013014760372377016063 xustar0029 mtime=1740764415.51936539 30 atime=1740764415.518365385 29 ctime=1740764415.51936539 elk-10.4.5/examples/basic/graphene/0000755002504400250440000000000014760372377020664 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/graphene/PaxHeaders/elk.in0000644000000000000000000000013214760372377017245 xustar0030 mtime=1740764415.520365395 30 atime=1740764415.520365395 30 ctime=1740764415.520365395 elk-10.4.5/examples/basic/graphene/elk.in0000644002504400250440000000141514760372377021770 0ustar00dewhurstdewhurst00000000000000 ! Band structure of graphene. Observe the massless Dirac-like dispersion in the ! density of states. tasks 0 10 nempty 8 wplot 200 150 1 -0.5 0.5 plot1d 4 100 0.333333333 0.333333333 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.333333333 0.333333333 0.0 ! very high number of k-points required to resolve the linear dispersion ngridk 30 30 1 avec -0.5 0.866025403784 0.0 -1.0 0.0 0.0 0.0 0.0 3.2265697 scale 4.64890 sppath '../../../species/' atoms 1 : nspecies 'C.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.333333333333 0.333333333333 0.0 elk-10.4.5/examples/basic/PaxHeaders/B120000644000000000000000000000013014760372377014616 xustar0030 mtime=1740764415.522365405 28 atime=1740764415.5213654 30 ctime=1740764415.522365405 elk-10.4.5/examples/basic/B12/0000755002504400250440000000000014760372377017417 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/B12/PaxHeaders/elk.in0000644000000000000000000000013214760372377016000 xustar0030 mtime=1740764415.522365405 30 atime=1740764415.522365405 30 ctime=1740764415.522365405 elk-10.4.5/examples/basic/B12/elk.in0000644002504400250440000000137014760372377020523 0ustar00dewhurstdewhurst00000000000000 ! B12 ground state (Andrew Chizmeshya) tasks 0 10 rgkmax 6.0 scale 9.6376071 avec 0.55522 0.00000 0.82027 -0.27761 0.48083 0.82027 -0.27761 -0.48083 0.82027 sppath '../../../species/' atoms 1 : nspecies 'B.in' : spfname 12 : natoms; atposl below 0.77917 0.77917 0.36899 0.36899 0.77917 0.77914 0.77917 0.36899 0.77918 0.22082 0.22082 0.63108 0.22082 0.63100 0.22082 0.63100 0.22082 0.22086 0.98989 0.98989 0.34576 0.34579 0.98989 0.98986 0.98989 0.34579 0.98981 0.01010 0.01010 0.65424 0.01010 0.65420 0.01019 0.65420 0.01010 0.01014 ngridk 2 2 2 elk-10.4.5/examples/basic/PaxHeaders/Nb-autoswidth0000644000000000000000000000013214760372377017024 xustar0030 mtime=1740764415.524365416 30 atime=1740764415.523365411 30 ctime=1740764415.524365416 elk-10.4.5/examples/basic/Nb-autoswidth/0000755002504400250440000000000014760372377021623 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Nb-autoswidth/PaxHeaders/elk.in0000644000000000000000000000013214760372377020204 xustar0030 mtime=1740764415.524365416 30 atime=1740764415.524365416 30 ctime=1740764415.524365416 elk-10.4.5/examples/basic/Nb-autoswidth/elk.in0000644002504400250440000000100514760372377022722 0ustar00dewhurstdewhurst00000000000000 ! Example demonstrating the automatic determination of the smearing width. See ! 'autoswidth' in the manual for details. ! Example by T. Bjorkman and O. Granas. tasks 0 autoswidth .true. avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 3.118 sppath '../../../species/' atoms 1 : nspecies 'Nb.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 elk-10.4.5/examples/basic/PaxHeaders/TiC-eg-t2g0000644000000000000000000000013214760372377016036 xustar0030 mtime=1740764415.526365426 30 atime=1740764415.525365421 30 ctime=1740764415.526365426 elk-10.4.5/examples/basic/TiC-eg-t2g/0000755002504400250440000000000014760372377020635 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/TiC-eg-t2g/PaxHeaders/elk.in0000644000000000000000000000013214760372377017216 xustar0030 mtime=1740764415.527365431 30 atime=1740764415.527365431 30 ctime=1740764415.527365431 elk-10.4.5/examples/basic/TiC-eg-t2g/elk.in0000644002504400250440000000213214760372377021736 0ustar00dewhurstdewhurst00000000000000 ! Density of states of TiC resolved into irreducible representations. When ! lmirep is set to .true., the Y_lm basis is transformed into one in which the ! site symmetries are block diagonal. The band characters determined from the ! density matrix expressed in this basis correspond therefore to irreducible ! representations (IR). ! In this example, we want the e_g and t_2g resolved DOS for the Ti atom. The ! ELMIREP.OUT file contains a set of eigenvalues, the degeneracies of which ! allow for easy identification of the IR. For l = 2, the 3-fold degeneracy is ! the t_2g IR, while the 2-fold is the e_g IR. Adding together curves 5, 6 and 7 ! in the file PDOS_S01_A0001.OUT will give the t_2g plot, and adding curves 8 ! and 9 will give the e_g plot. tasks 0 10 lmirep .true. avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 8.1787 sppath '../../../species/' atoms 2 : nspecies 'Ti.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'C.in' 1 0.5 0.5 0.5 ngridk 8 8 8 elk-10.4.5/examples/basic/PaxHeaders/Al0000644000000000000000000000013214760372377014630 xustar0030 mtime=1740764415.528365436 30 atime=1740764415.527365431 30 ctime=1740764415.528365436 elk-10.4.5/examples/basic/Al/0000755002504400250440000000000014760372377017427 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Al/PaxHeaders/elk.in0000644000000000000000000000013214760372377016010 xustar0030 mtime=1740764415.529365442 30 atime=1740764415.529365442 30 ctime=1740764415.529365442 elk-10.4.5/examples/basic/Al/elk.in0000644002504400250440000000127514760372377020537 0ustar00dewhurstdewhurst00000000000000 ! Ground state of aluminium. Try calculating the density of states by using ! tasks=10 tasks 0 ! You can add notes to the INFO.OUT file using the "notes" block notes Simple calculation of the ground state of aluminium. Must check convergence with respect to k-point set later. Run by H. Golightly avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.8267 ! this is the relative path to the species files sppath '../../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/basic/PaxHeaders/Cu0000644000000000000000000000013214760372377014643 xustar0030 mtime=1740764415.530365447 30 atime=1740764415.530365447 30 ctime=1740764415.530365447 elk-10.4.5/examples/basic/Cu/0000755002504400250440000000000014760372377017442 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Cu/PaxHeaders/elk.in0000644000000000000000000000013214760372377016023 xustar0030 mtime=1740764415.531365452 30 atime=1740764415.531365452 30 ctime=1740764415.531365452 elk-10.4.5/examples/basic/Cu/elk.in0000644002504400250440000000144414760372377020550 0ustar00dewhurstdewhurst00000000000000 ! Try and find the equilibrium volume of fcc copper by adjusting the scale ! parameter. The individual lattice vectors can also be scaled separately using ! scale1, scale2 or scale3. Remember that a previously converged charge density ! can be used to begin a new calculation, even at a different volume. This is ! done by setting task=1. tasks 0 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale1 6.83117 scale2 6.83117 scale3 6.83117 scale 0.96 ! large cut-off is required for Cu rgkmax 8.5 lmaxapw 10 gmaxvr 14.0 sppath '../../../species/' atoms 1 : nspecies 'Cu.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 8 8 8 elk-10.4.5/examples/basic/PaxHeaders/Pb0000644000000000000000000000013214760372377014635 xustar0030 mtime=1740764415.532365457 30 atime=1740764415.532365457 30 ctime=1740764415.532365457 elk-10.4.5/examples/basic/Pb/0000755002504400250440000000000014760372377017434 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Pb/PaxHeaders/elk.in0000644000000000000000000000013214760372377016015 xustar0030 mtime=1740764415.533365463 30 atime=1740764415.533365463 30 ctime=1740764415.533365463 elk-10.4.5/examples/basic/Pb/elk.in0000644002504400250440000000123614760372377020541 0ustar00dewhurstdewhurst00000000000000 ! Band structure of lead with spin-orbit coupling. tasks 0 20 spinpol .true. spinorb .true. nempty 8 rgkmax 8.0 avec 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 scale 9.3541 sppath '../../../species/' atoms 1 : nspecies 'Pb.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 8 8 8 plot1d 7 200 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/basic/PaxHeaders/YBCO0000644000000000000000000000013214760372377015030 xustar0030 mtime=1740764415.535365473 30 atime=1740764415.534365468 30 ctime=1740764415.535365473 elk-10.4.5/examples/basic/YBCO/0000755002504400250440000000000014760372377017627 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/YBCO/PaxHeaders/elk.in0000644000000000000000000000013214760372377016210 xustar0030 mtime=1740764415.535365473 30 atime=1740764415.535365473 30 ctime=1740764415.535365473 elk-10.4.5/examples/basic/YBCO/elk.in0000644002504400250440000000147014760372377020734 0ustar00dewhurstdewhurst00000000000000 ! High T_c superconductor YBa2Cu3O7. Note that the code determines which atoms ! are equivalent, and lists them in EQATOMS.OUT. tasks 0 ! small cut-off for testing purposes rgkmax 6.0 ! use Broyden mixing mixtype 3 avec 7.2246 0.0 0.0 0.0 7.3442 0.0 0.0 0.0 22.0733 sppath '../../../species/' atoms 4 : nspecies 'Y.in' : spfname 1 : natoms; atposl below 0.5 0.5 0.5 'Ba.in' 2 0.5 0.5 0.1843 0.5 0.5 0.8157 'Cu.in' 3 0.0 0.0 0.0 0.0 0.0 0.3556 0.0 0.0 0.6444 'O.in' 7 0.0 0.5 0.0 0.5 0.0 0.3773 0.5 0.0 0.6227 0.0 0.5 0.3789 0.0 0.5 0.6211 0.0 0.0 0.1584 0.0 0.0 0.8416 ngridk 2 2 1 vkloff 0.25 0.5 0.5 elk-10.4.5/examples/basic/PaxHeaders/AlAs-fatbands0000644000000000000000000000013214760372377016674 xustar0030 mtime=1740764415.538365488 30 atime=1740764415.536365478 30 ctime=1740764415.538365488 elk-10.4.5/examples/basic/AlAs-fatbands/0000755002504400250440000000000014760372377021473 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/AlAs-fatbands/PaxHeaders/AlAs.par0000644000000000000000000000013214760372377020275 xustar0030 mtime=1740764415.538365488 30 atime=1740764415.537365483 30 ctime=1740764415.538365488 elk-10.4.5/examples/basic/AlAs-fatbands/AlAs.par0000644002504400250440000000551114760372377023021 0ustar00dewhurstdewhurst00000000000000 world 0.0, -0.25, 1.113445717, 0.5 title "AlAs band structure" subtitle "(atomic character of As)" xaxis tick off xaxis ticklabel off yaxis tick major 0.1 yaxis tick minor ticks 2 yaxis label "Energy (Hartree)" s0.y1=0.05*s0.y1 s1.y1=0.05*s1.y1 s2.y1=0.05*s2.y1 s3.y1=0.05*s3.y1 s4.y1=0.05*s4.y1 s5.y1=0.05*s5.y1 s6.y1=0.05*s6.y1 s7.y1=0.05*s7.y1 s8.y1=0.05*s8.y1 s9.y1=0.05*s9.y1 s10.y1=0.05*s10.y1 s11.y1=0.05*s11.y1 s12.y1=0.05*s12.y1 s13.y1=0.05*s13.y1 s14.y1=0.05*s14.y1 s15.y1=0.05*s15.y1 s16.y1=0.05*s16.y1 s17.y1=0.05*s17.y1 s18.y1=0.05*s18.y1 s19.y1=0.05*s19.y1 s20.y1=0.05*s20.y1 s21.y1=0.05*s21.y1 s22.y1=0.05*s22.y1 s0 line type 0 s1 line type 0 s2 line type 0 s3 line type 0 s4 line type 0 s5 line type 0 s6 line type 0 s7 line type 0 s8 line type 0 s9 line type 0 s10 line type 0 s11 line type 0 s12 line type 0 s13 line type 0 s14 line type 0 s15 line type 0 s16 line type 0 s17 line type 0 s18 line type 0 s19 line type 0 s20 line type 0 s21 line type 0 s22 line type 0 s0 errorbar linestyle 0 s1 errorbar linestyle 0 s2 errorbar linestyle 0 s3 errorbar linestyle 0 s4 errorbar linestyle 0 s5 errorbar linestyle 0 s6 errorbar linestyle 0 s7 errorbar linestyle 0 s8 errorbar linestyle 0 s9 errorbar linestyle 0 s10 errorbar linestyle 0 s11 errorbar linestyle 0 s12 errorbar linestyle 0 s13 errorbar linestyle 0 s14 errorbar linestyle 0 s15 errorbar linestyle 0 s16 errorbar linestyle 0 s17 errorbar linestyle 0 s18 errorbar linestyle 0 s19 errorbar linestyle 0 s20 errorbar linestyle 0 s21 errorbar linestyle 0 s22 errorbar linestyle 0 s0 errorbar riser linewidth 3.5 s1 errorbar riser linewidth 3.5 s2 errorbar riser linewidth 3.5 s3 errorbar riser linewidth 3.5 s4 errorbar riser linewidth 3.5 s5 errorbar riser linewidth 3.5 s6 errorbar riser linewidth 3.5 s7 errorbar riser linewidth 3.5 s8 errorbar riser linewidth 3.5 s9 errorbar riser linewidth 3.5 s10 errorbar riser linewidth 3.5 s11 errorbar riser linewidth 3.5 s12 errorbar riser linewidth 3.5 s13 errorbar riser linewidth 3.5 s14 errorbar riser linewidth 3.5 s15 errorbar riser linewidth 3.5 s16 errorbar riser linewidth 3.5 s17 errorbar riser linewidth 3.5 s18 errorbar riser linewidth 3.5 s19 errorbar riser linewidth 3.5 s20 errorbar riser linewidth 3.5 s21 errorbar riser linewidth 3.5 s22 errorbar riser linewidth 3.5 s0 errorbar color 1 s1 errorbar color 1 s2 errorbar color 1 s3 errorbar color 1 s4 errorbar color 1 s5 errorbar color 1 s6 errorbar color 1 s7 errorbar color 1 s8 errorbar color 1 s9 errorbar color 1 s10 errorbar color 1 s11 errorbar color 1 s12 errorbar color 1 s13 errorbar color 1 s14 errorbar color 1 s15 errorbar color 1 s16 errorbar color 1 s17 errorbar color 1 s18 errorbar color 1 s19 errorbar color 1 s20 errorbar color 1 s21 errorbar color 1 s22 errorbar color 1 s23 line color 1 s24 line color 1 s25 line color 1 s23 linewidth 2.0 s24 linewidth 2.0 s25 linewidth 2.0 elk-10.4.5/examples/basic/AlAs-fatbands/PaxHeaders/elk.in0000644000000000000000000000013214760372377020054 xustar0030 mtime=1740764415.539365494 30 atime=1740764415.539365494 30 ctime=1740764415.539365494 elk-10.4.5/examples/basic/AlAs-fatbands/elk.in0000644002504400250440000000146514760372377022604 0ustar00dewhurstdewhurst00000000000000 ! Band structure of AlAs which produces a band-structure with line thickness ! proportional to the atomic character. You can produce the plot by running ! ! xmgrace -settype xydy BAND_S02_A0001.OUT -settype xy BANDLINES.OUT -param AlAs.par ! ! You can change the graph appearance either in xmgrace or by editing AlAs.par tasks 0 21 nempty 8 plot1d 3 200 : nvp1d, npp1d 0.5 0.0 0.0 : vlvp1d 0.0 0.0 0.0 0.5 0.5 0.0 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 10.53 sppath '../../../species/' atoms 2 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 ngridk 4 4 4 elk-10.4.5/examples/basic/PaxHeaders/CuFeS20000644000000000000000000000013214760372377015323 xustar0030 mtime=1740764415.540365499 30 atime=1740764415.540365499 30 ctime=1740764415.540365499 elk-10.4.5/examples/basic/CuFeS2/0000755002504400250440000000000014760372377020122 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/CuFeS2/PaxHeaders/elk.in0000644000000000000000000000013214760372377016503 xustar0030 mtime=1740764415.541365504 30 atime=1740764415.541365504 30 ctime=1740764415.541365504 elk-10.4.5/examples/basic/CuFeS2/elk.in0000644002504400250440000000324714760372377021233 0ustar00dewhurstdewhurst00000000000000 ! An example of how Elk can automatically determine the primitive unit cell ! from the conventional one. The input chalcopyrite unit cell contains 16 atoms ! which is reduced to 8 by the code. tasks 0 ! large smearing width for better convergence swidth 0.01 ! automatic determination of the primitive unit cell primcell .true. avec 9.99476 0.00000 0.00000 0.00000 9.99476 0.00000 0.00000 0.00000 19.6966 sppath '../../../species/' atoms 3 : nspecies 'Cu.in' : spfname 4 : natoms; atposl, bfcmt below 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.2500 0.0000 0.0000 0.0000 0.5000 0.0000 0.7500 0.0000 0.0000 0.0000 0.5000 0.5000 0.5000 0.0000 0.0000 0.0000 'Fe.in' : spfname 4 : natoms; atposl, bfcmt below 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.5000 0.7500 0.0000 0.0000 0.0000 0.5000 0.0000 0.2500 0.0000 0.0000 0.0000 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 'S.in' : spfname 8 : natoms; atposl, bfcmt below 0.2574 0.2500 0.1250 0.0000 0.0000 0.0000 0.7426 0.7500 0.1250 0.0000 0.0000 0.0000 0.2500 0.7426 0.8750 0.0000 0.0000 0.0000 0.7500 0.2574 0.8750 0.0000 0.0000 0.0000 0.7574 0.7500 0.6250 0.0000 0.0000 0.0000 0.2426 0.2500 0.6250 0.0000 0.0000 0.0000 0.7500 0.2426 0.3750 0.0000 0.0000 0.0000 0.2500 0.7574 0.3750 0.0000 0.0000 0.0000 ngridk 2 2 2 elk-10.4.5/examples/basic/PaxHeaders/Si-PBEsol0000644000000000000000000000013214760372377015771 xustar0030 mtime=1740764415.543365514 30 atime=1740764415.542365509 30 ctime=1740764415.543365514 elk-10.4.5/examples/basic/Si-PBEsol/0000755002504400250440000000000014760372377020570 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/Si-PBEsol/PaxHeaders/elk.in0000644000000000000000000000013214760372377017151 xustar0030 mtime=1740764415.543365514 30 atime=1740764415.543365514 30 ctime=1740764415.543365514 elk-10.4.5/examples/basic/Si-PBEsol/elk.in0000644002504400250440000000136514760372377021700 0ustar00dewhurstdewhurst00000000000000 ! Band structure of silicon using the new PBEsol functional (xctype = 22) ! (http://arxiv.org/pdf/0711.0156). tasks 0 20 xctype 22 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 2 2 2 vkloff 0.25 0.5 0.625 ! These are the vertices to be joined for the band structure plot plot1d 7 200 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/basic/PaxHeaders/diamond-rho3D0000644000000000000000000000013014760372377016662 xustar0029 mtime=1740764415.54836554 30 atime=1740764415.544365519 29 ctime=1740764415.54836554 elk-10.4.5/examples/basic/diamond-rho3D/0000755002504400250440000000000014760372377021463 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/basic/diamond-rho3D/PaxHeaders/elk.in0000644000000000000000000000013014760372377020042 xustar0029 mtime=1740764415.54636553 30 atime=1740764415.545365525 29 ctime=1740764415.54636553 elk-10.4.5/examples/basic/diamond-rho3D/elk.in0000644002504400250440000000112314760372377022563 0ustar00dewhurstdewhurst00000000000000 ! 3D plot of the charge density of diamond using OpenDX. tasks 0 33 ! define box corners and grid size for 3D plot, first point is the origin plot3d 0.0 0.0 0.0 : vclp3d 2.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0 80 80 80 avec 3.3637 3.3637 0.0000 3.3637 0.0000 3.3637 0.0000 3.3637 3.3637 sppath '../../../species/' atoms 1 : nspecies 'C.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 2 2 2 vkloff 0.25 0.5 0.625 elk-10.4.5/examples/basic/diamond-rho3D/PaxHeaders/rho3d.general0000644000000000000000000000013214760372377021317 xustar0030 mtime=1740764415.547365535 30 atime=1740764415.547365535 30 ctime=1740764415.547365535 elk-10.4.5/examples/basic/diamond-rho3D/rho3d.general0000644002504400250440000000027414760372377024044 0ustar00dewhurstdewhurst00000000000000file = RHO3D.OUT grid = 80 x 80 x 80 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 3-vector, scalar type = float, float end elk-10.4.5/examples/basic/diamond-rho3D/PaxHeaders/rho3d.net0000644000000000000000000000012714760372377020474 xustar0029 mtime=1740764415.54836554 29 atime=1740764415.54836554 29 ctime=1740764415.54836554 elk-10.4.5/examples/basic/diamond-rho3D/rho3d.net0000644002504400250440000003450214760372377023216 0ustar00dewhurstdewhurst00000000000000// // time: Fri Sep 26 23:37:42 2008 // // version: 3.2.0 (format), 4.4.0 (DX) // // // MODULE main // workspace: width = 298, height = 472 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[1]: x = 56, y = 47, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "rho3d.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Isosurface[2]: x = 220, y = 121, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.04 // main_Isosurface_2_out_1 = Isosurface( main_Import_1_out_1, main_Isosurface_2_in_2, main_Isosurface_2_in_3, main_Isosurface_2_in_4, main_Isosurface_2_in_5, main_Isosurface_2_in_6 ) [instance: 2, cache: 1]; // // node Color[1]: x = 72, y = 232, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "white" // input[4]: defaulting = 0, visible = 0, type = 32, value = "front colors" // main_Color_1_out_1 = Color( main_Isosurface_2_out_1, main_Color_1_in_2, main_Color_1_in_3, main_Color_1_in_4, main_Color_1_in_5 ) [instance: 1, cache: 1]; // // node Color[2]: x = 69, y = 316, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "orange" // input[4]: defaulting = 0, visible = 0, type = 32, value = "back colors" // main_Color_2_out_1 = Color( main_Color_1_out_1, main_Color_2_in_2, main_Color_2_in_3, main_Color_2_in_4, main_Color_2_in_5 ) [instance: 2, cache: 1]; // // node Image[4]: x = 223, y = 410, inputs = 49, label = Image // input[1]: defaulting = 0, visible = 0, type = 32, value = "Image_4" // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 // input[5]: defaulting = 0, visible = 0, type = 8, value = [7.29024 7.29024 7.29024] // input[6]: defaulting = 0, visible = 0, type = 8, value = [-4.66221 51.8696 -4.66221] // input[7]: defaulting = 0, visible = 0, type = 5, value = 21.0859 // input[8]: defaulting = 0, visible = 0, type = 1, value = 640 // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.75 // input[10]: defaulting = 0, visible = 0, type = 8, value = [0 0 -1] // input[11]: defaulting = 1, visible = 0, type = 5, value = 24.9389 // input[12]: defaulting = 0, visible = 0, type = 1, value = 0 // input[14]: defaulting = 0, visible = 0, type = 1, value = 1 // input[15]: defaulting = 1, visible = 0, type = 32, value = "none" // input[16]: defaulting = 1, visible = 0, type = 32, value = "none" // input[17]: defaulting = 1, visible = 0, type = 1, value = 1 // input[18]: defaulting = 1, visible = 0, type = 1, value = 1 // input[19]: defaulting = 0, visible = 0, type = 1, value = 0 // input[29]: defaulting = 1, visible = 0, type = 3, value = 0 // input[41]: defaulting = 0, visible = 0, type = 32, value = "zoom" // depth: value = 24 // window: position = (0.0104,0.0600), size = 0.4542x0.5800, screen = 0 // internal caching: 1 // main_Image_4_out_1, main_Image_4_out_2, main_Image_4_out_3 = Image( main_Image_4_in_1, main_Color_2_out_1, main_Image_4_in_3, main_Image_4_in_4, main_Image_4_in_5, main_Image_4_in_6, main_Image_4_in_7, main_Image_4_in_8, main_Image_4_in_9, main_Image_4_in_10, main_Image_4_in_11, main_Image_4_in_12, main_Image_4_in_13, main_Image_4_in_14, main_Image_4_in_15, main_Image_4_in_16, main_Image_4_in_17, main_Image_4_in_18, main_Image_4_in_19, main_Image_4_in_20, main_Image_4_in_21, main_Image_4_in_22, main_Image_4_in_23, main_Image_4_in_24, main_Image_4_in_25, main_Image_4_in_26, main_Image_4_in_27, main_Image_4_in_28, main_Image_4_in_29, main_Image_4_in_30, main_Image_4_in_31, main_Image_4_in_32, main_Image_4_in_33, main_Image_4_in_34, main_Image_4_in_35, main_Image_4_in_36, main_Image_4_in_37, main_Image_4_in_38, main_Image_4_in_39, main_Image_4_in_40, main_Image_4_in_41, main_Image_4_in_42, main_Image_4_in_43, main_Image_4_in_44, main_Image_4_in_45, main_Image_4_in_46, main_Image_4_in_47, main_Image_4_in_48, main_Image_4_in_49 ) [instance: 4, cache: 1]; // network: end of macro body CacheScene(main_Image_4_in_1, main_Image_4_out_1, main_Image_4_out_2); } main_Import_1_in_1 = "rho3d.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Isosurface_2_in_2 = 0.04; main_Isosurface_2_in_3 = NULL; main_Isosurface_2_in_4 = NULL; main_Isosurface_2_in_5 = NULL; main_Isosurface_2_in_6 = NULL; main_Isosurface_2_out_1 = NULL; main_Color_1_in_2 = "white"; main_Color_1_in_3 = NULL; main_Color_1_in_4 = "front colors"; main_Color_1_in_5 = NULL; main_Color_1_out_1 = NULL; main_Color_2_in_2 = "orange"; main_Color_2_in_3 = NULL; main_Color_2_in_4 = "back colors"; main_Color_2_in_5 = NULL; main_Color_2_out_1 = NULL; macro Image( id, object, where, useVector, to, from, width, resolution, aspect, up, viewAngle, perspective, options, buttonState = 1, buttonUpApprox = "none", buttonDownApprox = "none", buttonUpDensity = 1, buttonDownDensity = 1, renderMode = 0, defaultCamera, reset, backgroundColor, throttle, RECenable = 0, RECfile, RECformat, RECresolution, RECaspect, AAenable = 0, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, interactionMode, title, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels, webOptions) -> ( object, camera, where) { ImageMessage( id, backgroundColor, throttle, RECenable, RECfile, RECformat, RECresolution, RECaspect, AAenable, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels, interactionMode, title, renderMode, buttonUpApprox, buttonDownApprox, buttonUpDensity, buttonDownDensity) [instance: 1, cache: 1]; autoCamera = AutoCamera( object, "front", object, resolution, aspect, [0,1,0], perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; realCamera = Camera( to, from, width, resolution, aspect, up, perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; coloredDefaultCamera = UpdateCamera(defaultCamera, background=backgroundColor) [instance: 1, cache: 1]; nullDefaultCamera = Inquire(defaultCamera, "is null + 1") [instance: 1, cache: 1]; resetCamera = Switch( nullDefaultCamera, coloredDefaultCamera, autoCamera) [instance: 1, cache: 1]; resetNull = Inquire( reset, "is null + 1") [instance: 2, cache: 1]; reset = Switch( resetNull, reset, 0) [instance: 2, cache: 1]; whichCamera = Compute( "($0 != 0 || $1 == 0) ? 1 : 2", reset, useVector) [instance: 1, cache: 1]; camera = Switch( whichCamera, resetCamera, realCamera) [instance: 3, cache: 1]; AAobject = AutoAxes( object, camera, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels) [instance: 1, cache: 1]; switchAAenable = Compute("$0+1", AAenable) [instance: 2, cache: 1]; object = Switch( switchAAenable, object, AAobject) [instance:4, cache: 1]; SWapproximation_options = Switch( buttonState, buttonUpApprox, buttonDownApprox) [instance: 5, cache: 1]; SWdensity_options = Switch( buttonState, buttonUpDensity, buttonDownDensity) [instance: 6, cache: 1]; HWapproximation_options = Format( "%s,%s", buttonDownApprox, buttonUpApprox) [instance: 1, cache: 1]; HWdensity_options = Format( "%d,%d", buttonDownDensity, buttonUpDensity) [instance: 2, cache: 1]; switchRenderMode = Compute( "$0+1", renderMode) [instance: 3, cache: 1]; approximation_options = Switch( switchRenderMode, SWapproximation_options, HWapproximation_options) [instance: 7, cache: 1]; density_options = Switch( switchRenderMode, SWdensity_options, HWdensity_options) [instance: 8, cache: 1]; renderModeString = Switch( switchRenderMode, "software", "hardware")[instance: 9, cache: 1]; object_tag = Inquire( object, "object tag")[instance: 3, cache: 1]; annoted_object = Options( object, "send boxes", 0, "cache", 1, "object tag", object_tag, "ddcamera", whichCamera, "rendering approximation", approximation_options, "render every", density_options, "button state", buttonState, "rendering mode", renderModeString) [instance: 1, cache: 1]; RECresNull = Inquire( RECresolution, "is null + 1") [instance: 4, cache: 1]; ImageResolution = Inquire( camera, "camera resolution") [instance: 5, cache: 1]; RECresolution = Switch( RECresNull, RECresolution, ImageResolution) [instance: 10, cache: 1]; RECaspectNull = Inquire( RECaspect, "is null + 1") [instance: 6, cache: 1]; ImageAspect = Inquire( camera, "camera aspect") [instance: 7, cache: 1]; RECaspect = Switch( RECaspectNull, RECaspect, ImageAspect) [instance: 11, cache: 1]; switchRECenable = Compute( "$0 == 0 ? 1 : (($2 == $3) && ($4 == $5)) ? ($1 == 1 ? 2 : 3) : 4", RECenable, switchRenderMode, RECresolution, ImageResolution, RECaspect, ImageAspect) [instance: 4, cache: 1]; NoRECobject, RECNoRerenderObject, RECNoRerHW, RECRerenderObject = Route(switchRECenable, annoted_object); Display( NoRECobject, camera, where, throttle) [instance: 1, cache: 1]; image = Render( RECNoRerenderObject, camera) [instance: 1, cache: 1]; Display( image, NULL, where, throttle) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 1, cache: 1]; rec_where = Display( RECNoRerHW, camera, where, throttle) [instance: 1, cache: 0]; rec_image = ReadImageWindow( rec_where) [instance: 1, cache: 1]; WriteImage( rec_image, RECfile, RECformat) [instance: 1, cache: 1]; RECupdateCamera = UpdateCamera( camera, resolution=RECresolution, aspect=RECaspect) [instance: 2, cache: 1]; Display( RECRerenderObject, camera, where, throttle) [instance: 1, cache: 1]; RECRerenderObject = ScaleScreen( RECRerenderObject, NULL, RECresolution, camera) [instance: 1, cache: 1]; image = Render( RECRerenderObject, RECupdateCamera) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 2, cache: 1]; } main_Image_4_in_1 = "Image_4"; main_Image_4_in_3 = "X24,,"; main_Image_4_in_4 = 1; main_Image_4_in_5 = [7.29024 7.29024 7.29024]; main_Image_4_in_6 = [-4.66221 51.8696 -4.66221]; main_Image_4_in_7 = 21.0859; main_Image_4_in_8 = 640; main_Image_4_in_9 = 0.75; main_Image_4_in_10 = [0 0 -1]; main_Image_4_in_11 = NULL; main_Image_4_in_12 = 0; main_Image_4_in_13 = NULL; main_Image_4_in_14 = 1; main_Image_4_in_15 = NULL; main_Image_4_in_16 = NULL; main_Image_4_in_17 = NULL; main_Image_4_in_18 = NULL; main_Image_4_in_19 = 0; main_Image_4_in_20 = NULL; main_Image_4_in_21 = NULL; main_Image_4_in_22 = NULL; main_Image_4_in_23 = NULL; main_Image_4_in_25 = NULL; main_Image_4_in_26 = NULL; main_Image_4_in_27 = NULL; main_Image_4_in_28 = NULL; main_Image_4_in_29 = NULL; main_Image_4_in_30 = NULL; main_Image_4_in_31 = NULL; main_Image_4_in_32 = NULL; main_Image_4_in_33 = NULL; main_Image_4_in_34 = NULL; main_Image_4_in_35 = NULL; main_Image_4_in_36 = NULL; main_Image_4_in_37 = NULL; main_Image_4_in_38 = NULL; main_Image_4_in_39 = NULL; main_Image_4_in_40 = NULL; main_Image_4_in_41 = "zoom"; main_Image_4_in_42 = NULL; main_Image_4_in_43 = NULL; main_Image_4_in_44 = NULL; main_Image_4_in_45 = NULL; main_Image_4_in_46 = NULL; main_Image_4_in_47 = NULL; main_Image_4_in_48 = NULL; main_Image_4_in_49 = NULL; Executive("product version 4 4 0"); $sync main(); elk-10.4.5/examples/PaxHeaders/magnetism-source-free0000644000000000000000000000013214760372377017414 xustar0030 mtime=1740764415.551365556 30 atime=1740764415.550365551 30 ctime=1740764415.551365556 elk-10.4.5/examples/magnetism-source-free/0000755002504400250440000000000014760372377022213 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism-source-free/PaxHeaders/Ba1220000644000000000000000000000013214760372377020163 xustar0030 mtime=1740764415.557365587 30 atime=1740764415.551365556 30 ctime=1740764415.557365587 elk-10.4.5/examples/magnetism-source-free/Ba122/0000755002504400250440000000000014760372377022762 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism-source-free/Ba122/PaxHeaders/Ba122-Bxc-field-lines.png0000644000000000000000000000013214760372377024420 xustar0030 mtime=1740764415.556365582 30 atime=1740764415.552365561 30 ctime=1740764415.556365582 elk-10.4.5/examples/magnetism-source-free/Ba122/Ba122-Bxc-field-lines.png0000644002504400250440000124625314760372377027157 0ustar00dewhurstdewhurst00000000000000PNG  IHDRyL] pHYs5ؗtIME 9} IDATxyeOU5wfr bS  VXq]Y*ʱ @A r rMIf&sOYzj{fz!$5:>_!ć;vnFTנQ?cƌVRJ۶Çϵ>|V:SUwwUɤ}և!zݰG5M===ޞ={3Çϵ>|v׏;|YYYSO=nnnϰу={L0AJ)(~+˲0x'׾v'N4?>|\hGWWرcmd2,_nݲen9sևA}E訩)ks<Ϻ=cJ ZЇϵ>|8`H$J+,+ ysc=v{P___>P(4`cצeYӧO1u]K.7j*ևbXEEE vm*RUջ4h4:a„mڵ-K'Jh(B**+++kEٰKJ9^0jjj.yY_>B"дa?h=A ujdooowww{{ԩS'MT¡s>>aض]P?TWWw'h,+W\hQgg(dλ+|\Ç ݊2, )e qGBG"cۿouYضgϞP(k}_"` wuud,+|(][nĉgcSUuԩq Cct'~,ˊD"9EGuuu9>|\ÇYfRӴn:.A*HR& և/D</fM!4Ѳ.uwaصx<u|m'?ٴiև#^|_|ѶbxζCYNKpG[sD"(p/^||\hkk #9_JHiN0*++իWϙ3+Wz7dm|Ga! e9>Rʁ,lH|1Kp ޽{ƌ^xW׿^v?(7nPܱx5?>|\[䚶mH cb$2M3-_~~@׶1cxނhtO?ST >|oG=qD߮Ga"0>zaYVWWWηb5T*o~`i9>T*Urd[[7`|! 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KKK׮]34ԩS!!![l@]CCCZZT*ݿ9W^QThZWƺ|ªJߏ޺u+ 0Bd3gt??p<?ڮ]V]]uVVNb-`Hrʓ'O}||d2DBrykkkmmmUUUGGL^r%DsZF2>_]]]UU%ɐHB1bZkkkkjjr9 ~OTX. M"LMM?tZD:;;ds 0Jdf.doogp8 `tKҞplvss?caabk4Zh4"bl.B@ 0V$...( D" 9՗!rIENDB`elk-10.4.5/examples/magnetism-source-free/Ba122/PaxHeaders/elk.in0000644000000000000000000000013214760372377021343 xustar0030 mtime=1740764415.558365592 30 atime=1740764415.557365587 30 ctime=1740764415.558365592 elk-10.4.5/examples/magnetism-source-free/Ba122/elk.in0000644002504400250440000000474514760372377024077 0ustar00dewhurstdewhurst00000000000000 ! Magnetism in BaFe2As2 using the source-free version of LSDA. ! Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory ! S. Sharma, E. K. U. Gross, A. Sanna and J. K. Dewhurst ! Journal of Chemical Theory and Computation 14 (3), 1247 (2018) tasks 0 ! ground-state run 72 ! 2D plot of magnetisation 82 ! 2D plot of B_xc 83 ! 3D plot of B_xc 92 ! 2D plot of divergence of B_xc 152 ! 2D plot of m(r) x B_xc(r) ! enable source-free B_xc nosource .true. ! spin exchange-correlation scaling factor (see article) sxcscf 1.12 highq .true. ngridk 8 8 6 xctype 3 spinpol .true. spinorb .true. plot2d 0.0 0.0 0.5 1.0 0.0 0.5 0.0 1.0 0.5 600 600 plot3d 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 200 200 200 scale 9.8337 avec 1.078174 0.000000 0.000000 -0.000000 1.096817 0.000000 0.000000 0.000000 2.473656 primcell .true. sppath '../../../species/' atoms 3 "Ba.in" 4 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.50000 0.00000 0.00000 0.00000 0.50000 0.50000 -0.00000 0.00000 0.00000 0.00000 0.50000 -0.00000 0.50000 0.00000 0.00000 0.00000 "Fe.in" 8 0.75000 0.25000 0.25000 0.00000 0.00000 -0.01000 0.75000 0.75000 0.25000 0.00000 0.00000 0.01000 0.25000 0.25000 0.25000 0.00000 0.00000 -0.01000 0.25000 0.75000 0.25000 0.00000 0.00000 0.01000 0.75000 0.25000 0.75000 0.00000 0.00000 0.01000 0.75000 0.75000 0.75000 0.00000 0.00000 -0.01000 0.25000 0.25000 0.75000 0.00000 0.00000 0.01000 0.25000 0.75000 0.75000 0.00000 0.00000 -0.01000 "As.in" 8 0.00000 -0.00000 0.64970 0.00000 0.00000 0.00000 0.00000 -0.00000 0.35030 0.00000 0.00000 0.00000 0.50000 0.50000 0.64970 0.00000 0.00000 0.00000 0.50000 0.50000 0.35030 0.00000 0.00000 0.00000 0.00000 0.50000 0.14970 0.00000 0.00000 0.00000 0.00000 0.50000 0.85030 0.00000 0.00000 0.00000 0.50000 -0.00000 0.14970 0.00000 0.00000 0.00000 0.50000 -0.00000 0.85030 0.00000 0.00000 0.00000 elk-10.4.5/examples/PaxHeaders/molecules0000644000000000000000000000013214760372377015203 xustar0030 mtime=1740764415.564365623 30 atime=1740764415.558365592 30 ctime=1740764415.564365623 elk-10.4.5/examples/molecules/0000755002504400250440000000000014760372377020002 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecules/PaxHeaders/C600000644000000000000000000000013214760372377015533 xustar0030 mtime=1740764415.560365603 30 atime=1740764415.560365603 30 ctime=1740764415.560365603 elk-10.4.5/examples/molecules/C60/0000755002504400250440000000000014760372377020332 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecules/C60/PaxHeaders/elk.in0000644000000000000000000000013214760372377016713 xustar0030 mtime=1740764415.561365608 30 atime=1740764415.561365608 30 ctime=1740764415.561365608 elk-10.4.5/examples/molecules/C60/elk.in0000644002504400250440000000550714760372377021444 0ustar00dewhurstdewhurst00000000000000 ! C60 buckyball example. This example has high memory and time requirements and ! employs iterative diagonalisation. tasks 0 ! use iterative diagonalisation for the first-variational step tefvit .true. ! molecule calculation molecule .true. ! use very small energy cut-off rgkmax 4.0 sppath '../../../species/' ! use an fcc box to contain the molecule avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 24.0 ! the atomic coordinates are Cartesian with molecule=.true. atoms 1 : nspecies 'C.in' : spfname 60 : natoms; atposc below 4.20790955 1.12423579 5.07240250 5.92255243 0.30577656 3.09053347 2.53625794 -0.58931105 6.15449739 5.89150423 -2.19125067 2.27598598 6.07911622 -2.76287388 -0.40300296 6.14208189 2.34350589 1.26288498 6.32168145 1.79658139 -1.30022597 6.28972619 -0.81331917 -2.15152863 -0.85451519 2.59699373 6.10424958 0.89249869 4.38777367 4.97351314 -0.05102260 0.16353689 6.68186323 3.36781297 3.66786366 4.46912637 4.56285678 4.42127851 2.11483015 -0.49930340 5.89307270 3.14654495 0.64416979 6.61402206 0.89416165 3.23137475 5.86189222 0.36707927 -4.04684820 -1.59965305 5.07597408 -4.88658574 0.94354019 4.47250898 -1.68274430 -1.98120762 6.15625484 -3.32578546 2.99557474 4.97542176 -3.10623709 5.03232141 3.14743312 -6.29775752 0.83554235 2.11927100 -6.08784676 2.78439786 0.37044299 -4.45682426 4.92933134 0.89618365 -0.95746747 -5.66581425 3.40868774 -3.42822750 -5.26727104 2.27991661 -0.10387824 -4.05947157 5.30402621 -4.93898784 -3.27912812 3.09521999 -6.32980727 -1.77424483 1.26783606 -3.23999190 -5.83991471 -0.39909123 -4.57094481 -4.40022696 -2.14742792 -6.15020772 -2.32243545 -1.29533158 4.14416909 -3.98220068 3.40634448 3.25204835 -5.66116553 1.42568487 2.50352789 -3.19913602 5.30279789 0.75764784 -6.48459473 1.42687540 -0.65282474 -6.59204455 -0.92630589 4.44820711 -4.90778847 -0.92840348 3.09860260 -5.01057066 -3.17986082 0.49168780 -5.87162431 -3.17872698 -4.21537397 -1.10412910 -5.10475461 -3.37499392 -3.64732234 -4.50151628 -0.89933950 -4.36660874 -5.00582745 -2.54410030 0.61009804 -6.18628259 -4.15359883 4.00310105 -3.43858320 -5.90029145 2.21167861 -2.30835699 -5.93067825 -0.28551870 -3.12307455 -2.51263637 3.22020647 -5.33473426 0.94767869 5.68830199 -3.44022726 -0.76728544 6.50657224 -1.45864170 -3.26164816 5.68270840 -1.45786691 0.09442961 4.08156247 -5.33543346 4.03843892 1.62287778 -5.10734353 4.93027621 3.30214499 -3.12685400 3.41902454 5.29011783 -2.31168290 1.67416495 2.00384654 -6.18737863 0.84756100 -2.57503512 -6.13588359 3.31858560 -2.97318149 -5.00728254 4.87893235 -0.92061781 -4.50446425 0.04346370 -0.14161607 -6.71310040 elk-10.4.5/examples/molecules/PaxHeaders/H2O-iterative0000644000000000000000000000013214760372377017565 xustar0030 mtime=1740764415.563365618 30 atime=1740764415.562365613 30 ctime=1740764415.563365618 elk-10.4.5/examples/molecules/H2O-iterative/0000755002504400250440000000000014760372377022364 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecules/H2O-iterative/PaxHeaders/elk.in0000644000000000000000000000013214760372377020745 xustar0030 mtime=1740764415.564365623 30 atime=1740764415.563365618 30 ctime=1740764415.564365623 elk-10.4.5/examples/molecules/H2O-iterative/elk.in0000644002504400250440000000143514760372377023472 0ustar00dewhurstdewhurst00000000000000 ! Water molecule in a box. This example uses iterative diagonalisation which may ! be used for fine-grained parallelism. tasks 0 maxscl 30 lorbcnd .true. ! solve the first-variational eigenvalue equation iteratively tefvit .true. ! use adaptive linear mixing mixtype 1 ! molecule calculation (atomic positions are in Cartesian coordinates) molecule .true. ! put molecule in a large box avec 6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0 sppath '../../../species/' ! atomic positions in Cartesian coordinates atoms 2 : nspecies 'O.in' : spfname 1 : natoms; atposc below 0.0 0.0 0.0 'H.in' 2 1.811 0.0 0.0 -0.451907959 1.753710409 0.0 elk-10.4.5/examples/molecules/PaxHeaders/NaCl-monomer0000644000000000000000000000013214760372377017472 xustar0030 mtime=1740764415.565365629 30 atime=1740764415.564365623 30 ctime=1740764415.565365629 elk-10.4.5/examples/molecules/NaCl-monomer/0000755002504400250440000000000014760372377022271 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecules/NaCl-monomer/PaxHeaders/elk.in0000644000000000000000000000013214760372377020652 xustar0030 mtime=1740764415.566365634 30 atime=1740764415.565365629 30 ctime=1740764415.566365634 elk-10.4.5/examples/molecules/NaCl-monomer/elk.in0000644002504400250440000000164014760372377023375 0ustar00dewhurstdewhurst00000000000000 ! NaCl monomer in a large box. Note that with 'molecule=.true.' the atomic ! positions are supplied in Cartesian coordinates. Try plotting the 1D ! density along the molcular axis. You can also compute the vibrational ! frequency using task=200. tasks 0 molecule .true. ! large smearing width improves convergence for molecules swidth 0.005 rgkmax 6.0 ! large box containing the molecule avec 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 sppath '../../../species/' ! note that atomic positions are now in Cartesian coordinates atoms 2 : nspecies 'Na.in' : spfname 1 : natoms; atposc below 0.0 0.0 0.0 'Cl.in' : spfname 1 : natoms; atposc below 4.4121 0.0 0.0 plot1d 2 1000 0.0 0.0 0.0 1.0 0.0 0.0 elk-10.4.5/examples/PaxHeaders/structure-factors0000644000000000000000000000013214760372377016712 xustar0030 mtime=1740764415.567365639 30 atime=1740764415.566365634 30 ctime=1740764415.567365639 elk-10.4.5/examples/structure-factors/0000755002504400250440000000000014760372377021511 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structure-factors/PaxHeaders/MnO0000644000000000000000000000013214760372377017403 xustar0030 mtime=1740764415.568365644 30 atime=1740764415.567365639 30 ctime=1740764415.568365644 elk-10.4.5/examples/structure-factors/MnO/0000755002504400250440000000000014760372377022202 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structure-factors/MnO/PaxHeaders/elk.in0000644000000000000000000000013214760372377020563 xustar0030 mtime=1740764415.569365649 30 atime=1740764415.569365649 30 ctime=1740764415.569365649 elk-10.4.5/examples/structure-factors/MnO/elk.in0000644002504400250440000000455014760372377023311 0ustar00dewhurstdewhurst00000000000000 ! MnO in AFMII structure with LDA, in analogy with NiO example. Unit cell from ! Transactions and Journal of the British Ceramic Society (1984) 83, 5-9. ! ! This example illustrates the calculation of X-ray and magnetic structure ! factors which are the Fourier transforms of the electron density and ! magnetisation, respectively. ! ! The structure factors are calculated for the reflections whose diffraction ! vectors have lengths up to hmaxvr (given in a.u.). The connection to the ! traditional sin(theta)/lambda ratio is ! ! max|H| = 4*pi*max(sin(theta)/lambda) [wavelength also in a.u.!] ! ! Additionally, the hkl indices of the reflections are transformed by matrix ! vhmat. ! ! Since the primitive magnetic unit cell (given by avec) is bigger than the ! conventional crystallographic unit cell (cubic with a = 8.397946), a ! non-integer hkl indices appears when reflections are reindexed to the latter ! with vhmat. They have zero intensity for X-ray structure factors but are of ! non-zero intensity in case of magnetic structure factors. ! ! Example by Alexey I. Baranov. tasks 0 195 196 spinpol .true. scale 8.397946 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Mn.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 ! fairly high number of empty states nempty 8 sppath '../../../species/' ! this grid is too small for accurate magnetic moment ngridk 4 4 4 ! maximum |H| hmaxvr 6.0 ! H-vectors are reduced by the symmorphic crystal symmetries reduceh .true. ! uncomment the following lines to define an energy window for which only the ! orbitals within this window will contribute to the structure factors !wsfac ! -1.0 -0.1 ! H-vector transformation matrix for the conventional cell (cubic, a=8.397946) ! in the usual matrix row-column setting and applied directly as H' = MH but ! only for the output of the structure factor files. vhmat 1.5 -0.5 -0.5 -0.5 1.5 -0.5 -0.5 -0.5 1.5 ! For accurate results fine radial mesh (lradstp=1) should be used. lradstp 1 elk-10.4.5/examples/PaxHeaders/README0000644000000000000000000000013214760372377014150 xustar0030 mtime=1740764415.570365654 30 atime=1740764415.570365654 30 ctime=1740764415.570365654 elk-10.4.5/examples/README0000644002504400250440000000037714760372377016701 0ustar00dewhurstdewhurst00000000000000 Elk Code examples Please note that these examples are simply to demonstrate the features of the code. Any calculations used for production work must be thoroughly checked for convergence with respect to input parameters. elk-10.4.5/examples/PaxHeaders/electric-field0000644000000000000000000000013114760372377016065 xustar0030 mtime=1740764415.572365665 29 atime=1740764415.57136566 30 ctime=1740764415.572365665 elk-10.4.5/examples/electric-field/0000755002504400250440000000000014760372377020665 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/electric-field/PaxHeaders/WSe2-bilayer0000644000000000000000000000013014760372377020271 xustar0029 mtime=1740764415.57336567 30 atime=1740764415.572365665 29 ctime=1740764415.57336567 elk-10.4.5/examples/electric-field/WSe2-bilayer/0000755002504400250440000000000014760372377023072 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/electric-field/WSe2-bilayer/PaxHeaders/elk.in0000644000000000000000000000013114760372377021452 xustar0030 mtime=1740764415.574365675 29 atime=1740764415.57336567 30 ctime=1740764415.574365675 elk-10.4.5/examples/electric-field/WSe2-bilayer/elk.in0000644002504400250440000000274714760372377024207 0ustar00dewhurstdewhurst00000000000000 ! Demonstration of gap closing in WeS2 bilayers by application of a strong ! electric field. See Dai, et al., J. App. Phys. 117, 084310 (2015). tasks 0 31 ! plot the density in 1D 41 ! plot the potentials in 1D ! Electric field across the bilayer. The corresponding potential crosses zero ! at the center of the unit cell. This field is sufficient to completely close ! the indirect gap. efieldc 0.0 0.0 0.04 ! distance from center of unit cell at which the electric field is cut off. dmaxefc 15.0 plot1d 2 1000 0.0 0.0 0.0 0.0 0.0 1.0 ! band structure plot !tasks ! 20 !plot1d ! 4 400 : nvp1d, npp1d ##number of high symmetric points ! 0.0000000000 0.0000000000 0.0000000000 ! 0.5000000000 0.0000000000 0.0000000000 ! 0.3333333333 0.3333333333 0.0000000000 ! 0.0000000000 0.0000000000 0.0000000000 gmaxvr 24.0 rgkmax 8.0 ! avoid writing direct access files to disk wrtdsk .false. ! enable spin-orbit coupling spinorb .true. nempty 10 ! use PBE xctype 20 ngridk 8 8 1 swidth 0.005 avec 0.5 -0.866025403784 0.0 0.5 0.866025403784 0.0 0.0 0.0 3.0 scale 6.20208114106 scale3 3.94881170018 sppath '../../../species/' atoms 2 'W.in' 2 -0.333333333333 0.333333333333 0.417 0.333333333333 -0.333333333333 0.583 'Se.in' 4 0.333333333333 -0.333333333333 0.3740 0.333333333333 -0.333333333333 0.4600 -0.333333333333 0.333333333333 0.5400 -0.333333333333 0.333333333333 0.6260 elk-10.4.5/examples/PaxHeaders/Bogoliubov0000644000000000000000000000013214760372377015322 xustar0030 mtime=1740764415.578365696 30 atime=1740764415.574365675 30 ctime=1740764415.578365696 elk-10.4.5/examples/Bogoliubov/0000755002504400250440000000000014760372377020121 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Bogoliubov/PaxHeaders/diamond0000644000000000000000000000013114760372377016734 xustar0030 mtime=1740764415.576365686 29 atime=1740764415.57536568 30 ctime=1740764415.576365686 elk-10.4.5/examples/Bogoliubov/diamond/0000755002504400250440000000000014760372377021534 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Bogoliubov/diamond/PaxHeaders/elk.in0000644000000000000000000000013214760372377020115 xustar0030 mtime=1740764415.577365691 30 atime=1740764415.577365691 30 ctime=1740764415.577365691 elk-10.4.5/examples/Bogoliubov/diamond/elk.in0000644002504400250440000000275514760372377022650 0ustar00dewhurstdewhurst00000000000000 ! Renormalisation of the band gap of diamond using coupled electron and phonon ! Bogoliubov equations. See C.-Yu Wang, et al., Phys. Rev. B 105, 174509 (2022). ! This is a very expensive calculation and requires hundreds of cores to run in ! a reasonable time. ! First generate the phonon dynamical matrices tasks 0 : ground-state 205 : compute the dynamical matrices 220 : output phonon dispersion ! Then uncomment the following lines to solve the Bogoliubov equations !tasks ! 1 : ground-state ! 10 : DOS ! 241 : generate electron-phonon coupling matrix elements ! 270 : solve the electron-phonon Bogoliubov equations self-consistently ! 280 : compute the renormalised DOS ! 285 : compute the FACE and BACE (see article) pwxpsn 2 wplot 10000 300 8 -0.8 0.8 tauefm 0.1 tephde .false. ephscf 8.0 0.02 rgkmax 8.0 lmaxi 2 nrmtscf 2.0 nempty 16 broydpm 0.04 0.01 mixsdb 8 maxscl 500 ngridq 4 4 4 ngridk 16 16 16 avec 3.3637 3.3637 0.0000 3.3637 0.0000 3.3637 0.0000 3.3637 3.3637 sppath '../../../species/' atoms 1 : nspecies 'C.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 plot1d 7 200 : nvp1d, npp1d 1.0 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/Bogoliubov/PaxHeaders/MgB20000644000000000000000000000013214760372377016051 xustar0030 mtime=1740764415.579365701 30 atime=1740764415.578365696 30 ctime=1740764415.579365701 elk-10.4.5/examples/Bogoliubov/MgB2/0000755002504400250440000000000014760372377020650 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Bogoliubov/MgB2/PaxHeaders/elk.in0000644000000000000000000000013214760372377017231 xustar0030 mtime=1740764415.579365701 30 atime=1740764415.579365701 30 ctime=1740764415.579365701 elk-10.4.5/examples/Bogoliubov/MgB2/elk.in0000644002504400250440000000356014760372377021757 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the superconducting gap of MgB2 with the coupled ! electron-phonon Bogoliubov equations. See See C.-Yu Wang, et al., ! Phys. Rev. B 105, 174509 (2022). ! Note that this example is computationally very expensive and requires ! hundreds of cores to run in a reasonable time. ! First generate the phonon dynamical matrices tasks 0 : ground state run 205 : compute the dynamical matrices 220 : output phonon dispersion ngridk 24 24 12 ! Then uncomment the following lines to solve the Bogoliubov equations !tasks ! 1 : ground-state ! 10 : DOS ! 241 : generate electron-phonon coupling matrix elements ! 270 : solve the electron-phonon Bogoliubov equations self-consistently ! 280 : compute the renormalised DOS ! 285 : compute the FACE and BACE (see article) ! !ngridk ! 36 36 24 ! !vkloff ! 0.25 0.5 0.625 pwxpsn 2 ecutb 0.001 bdiag .false. ediag .false. tephde .false. ramdisk .true. mixtype 3 broydpm 0.04 0.01 tauefm 0.01 ephscf 8.0 0.02 wplot 100000 1 1 -0.05 0.05 maxscl 8000 anomalous .true. nxlo 1 lmaxi 2 nempty 4 ngridq 12 12 6 ! increase the number of muffin-tin points (for accurate gradients) nrmtscf 2 plot1d 5 1000 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.5 avec 5.83170 0.000000000 0.0000 -2.91585 5.050400347 0.0000 0.00000 0.000000000 6.6594 sppath '../../../species/' atoms 2 : nspecies 'Mg.in' : spfname 1 : natoms; atposl below 0.00000000 0.00000000 0.00000000 'B.in' 2 0.33333333 0.66666667 0.50000000 0.66666667 0.33333333 0.50000000 plot1d 5 1000 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.5 elk-10.4.5/examples/PaxHeaders/Compton-scattering0000644000000000000000000000013214760372377016773 xustar0030 mtime=1740764415.590365758 30 atime=1740764415.580365706 30 ctime=1740764415.590365758 elk-10.4.5/examples/Compton-scattering/0000755002504400250440000000000014760372377021572 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Compton-scattering/PaxHeaders/Li0000644000000000000000000000013214760372377017337 xustar0030 mtime=1740764415.584365727 30 atime=1740764415.581365712 30 ctime=1740764415.584365727 elk-10.4.5/examples/Compton-scattering/Li/0000755002504400250440000000000014760372377022136 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Compton-scattering/Li/PaxHeaders/elk.in0000644000000000000000000000013214760372377020517 xustar0030 mtime=1740764415.582365717 30 atime=1740764415.582365717 30 ctime=1740764415.582365717 elk-10.4.5/examples/Compton-scattering/Li/elk.in0000644002504400250440000000163214760372377023243 0ustar00dewhurstdewhurst00000000000000 ! Once-integrated electron momentum density (EMD) plot for fcc Li. ! First the EMD is calculated on a regular H+k grid. This is then interpolated ! and integrated perpendicular to the plotting plane given by plot2d. The files ! required for plotting the EMD with OpenDX are included in this directory. ! Example by David Ernsting and Stephen Dugdale. tasks 0 170 172 ! the 2D plotting plane vertices are given in reciprocal lattice coordinates plot2d -2.0 -2.0 0.0 -2.0 2.0 0.0 2.0 -2.0 0.0 100 100 ! maximum length of H+k-vectors for the regular EMD grid hkmax 7.0 ! large k-point grid required ngridk 20 20 20 avec 0.5 0.5 -0.5 0.5 -0.5 0.5 -0.5 0.5 0.5 scale 6.6226 sppath '../../../species/' atoms 1 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 elk-10.4.5/examples/Compton-scattering/Li/PaxHeaders/emd2d.general0000644000000000000000000000013214760372377021746 xustar0030 mtime=1740764415.584365727 30 atime=1740764415.583365722 30 ctime=1740764415.584365727 elk-10.4.5/examples/Compton-scattering/Li/emd2d.general0000644002504400250440000000027114760372377024470 0ustar00dewhurstdewhurst00000000000000file = EMD2D.OUT grid = 100 x 100 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 2-vector, scalar type = float, float end elk-10.4.5/examples/Compton-scattering/Li/PaxHeaders/emd2d.net0000644000000000000000000000013214760372377021117 xustar0030 mtime=1740764415.585365732 30 atime=1740764415.585365732 30 ctime=1740764415.585365732 elk-10.4.5/examples/Compton-scattering/Li/emd2d.net0000644002504400250440000003741414760372377023652 0ustar00dewhurstdewhurst00000000000000// // time: Mon Jan 26 19:22:44 2015 // // version: 3.2.0 (format), 4.4.4 (DX) // // // MODULE main // workspace: width = 425, height = 581 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[2]: x = 199, y = 111, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "emd2d.general" // main_Import_2_out_1 = Import( main_Import_2_in_1, main_Import_2_in_2, main_Import_2_in_3, main_Import_2_in_4, main_Import_2_in_5, main_Import_2_in_6 ) [instance: 2, cache: 1]; // // node RubberSheet[2]: x = 138, y = 249, inputs = 4, label = RubberSheet // main_RubberSheet_2_out_1 = RubberSheet( main_Import_2_out_1, main_RubberSheet_2_in_2, main_RubberSheet_2_in_3, main_RubberSheet_2_in_4 ) [instance: 2, cache: 1]; // // node Colormap[3]: x = 351, y = 266, inputs = 19, label = Colormap // input[1]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.666667] [1.0 0.0] } // input[2]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[3]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[4]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[5]: defaulting = 0, visible = 0, type = 32, value = "Colormap_3" // input[7]: defaulting = 1, visible = 0, type = 5, value = 4.1046274e-06 // input[8]: defaulting = 1, visible = 0, type = 5, value = 0.014571383 // input[9]: defaulting = 1, visible = 0, type = 1, value = 20 // input[12]: defaulting = 0, visible = 0, type = 16777221, value = { 4.1046274e-06 0.014571383 } // input[17]: defaulting = 0, visible = 0, type = 5, value = 4.1046274e-06 // input[18]: defaulting = 0, visible = 0, type = 5, value = 0.014571383 // window: position = (17.0661,30.3398), size = 17.0661x30.3398 // main_Colormap_3_out_1[cache: 2], main_Colormap_3_out_2[cache: 2] = Colormap( main_Colormap_3_in_1, main_Colormap_3_in_2, main_Colormap_3_in_3, main_Colormap_3_in_4, main_Colormap_3_in_5, main_RubberSheet_2_out_1, main_Colormap_3_in_7, main_Colormap_3_in_8, main_Colormap_3_in_9, main_Colormap_3_in_10, main_Colormap_3_in_11, main_Colormap_3_in_12, main_Colormap_3_in_13, main_Colormap_3_in_14, main_Colormap_3_in_15, main_Colormap_3_in_16, main_Colormap_3_in_17, main_Colormap_3_in_18, main_Colormap_3_in_19 ) [instance: 3, cache: 1]; // // node Color[4]: x = 277, y = 387, inputs = 5, label = Color // main_Color_4_out_1 = Color( main_RubberSheet_2_out_1, main_Colormap_3_out_1, main_Color_4_in_3, main_Color_4_in_4, main_Color_4_in_5 ) [instance: 4, cache: 1]; // // node Image[4]: x = 226, y = 519, inputs = 49, label = Image // input[1]: defaulting = 0, visible = 0, type = 32, value = "Image_4" // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 // input[5]: defaulting = 0, visible = 0, type = 8, value = [3.98495 2.30071 0.460402] // input[6]: defaulting = 0, visible = 0, type = 8, value = [3.98495 2.30071 23.7018] // input[7]: defaulting = 0, visible = 0, type = 5, value = 12.455 // input[8]: defaulting = 0, visible = 0, type = 1, value = 826 // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.751 // input[10]: defaulting = 0, visible = 0, type = 8, value = [0 1 0] // input[11]: defaulting = 1, visible = 0, type = 5, value = 29.9999 // input[12]: defaulting = 0, visible = 0, type = 1, value = 0 // input[14]: defaulting = 0, visible = 0, type = 1, value = 1 // input[15]: defaulting = 1, visible = 0, type = 32, value = "none" // input[16]: defaulting = 1, visible = 0, type = 32, value = "none" // input[17]: defaulting = 1, visible = 0, type = 1, value = 1 // input[18]: defaulting = 1, visible = 0, type = 1, value = 1 // input[19]: defaulting = 0, visible = 0, type = 1, value = 0 // input[29]: defaulting = 1, visible = 0, type = 3, value = 0 // input[41]: defaulting = 0, visible = 0, type = 32, value = "rotate" // depth: value = 24 // window: position = (0.2953,0.1796), size = 0.4375x0.6120 // internal caching: 1 // main_Image_4_out_1, main_Image_4_out_2, main_Image_4_out_3 = Image( main_Image_4_in_1, main_Color_4_out_1, main_Image_4_in_3, main_Image_4_in_4, main_Image_4_in_5, main_Image_4_in_6, main_Image_4_in_7, main_Image_4_in_8, main_Image_4_in_9, main_Image_4_in_10, main_Image_4_in_11, main_Image_4_in_12, main_Image_4_in_13, main_Image_4_in_14, main_Image_4_in_15, main_Image_4_in_16, main_Image_4_in_17, main_Image_4_in_18, main_Image_4_in_19, main_Image_4_in_20, main_Image_4_in_21, main_Image_4_in_22, main_Image_4_in_23, main_Image_4_in_24, main_Image_4_in_25, main_Image_4_in_26, main_Image_4_in_27, main_Image_4_in_28, main_Image_4_in_29, main_Image_4_in_30, main_Image_4_in_31, main_Image_4_in_32, main_Image_4_in_33, main_Image_4_in_34, main_Image_4_in_35, main_Image_4_in_36, main_Image_4_in_37, main_Image_4_in_38, main_Image_4_in_39, main_Image_4_in_40, main_Image_4_in_41, main_Image_4_in_42, main_Image_4_in_43, main_Image_4_in_44, main_Image_4_in_45, main_Image_4_in_46, main_Image_4_in_47, main_Image_4_in_48, main_Image_4_in_49 ) [instance: 4, cache: 1]; // network: end of macro body CacheScene(main_Image_4_in_1, main_Image_4_out_1, main_Image_4_out_2); } main_Import_2_in_1 = "emd2d.general"; main_Import_2_in_2 = NULL; main_Import_2_in_3 = NULL; main_Import_2_in_4 = NULL; main_Import_2_in_5 = NULL; main_Import_2_in_6 = NULL; main_Import_2_out_1 = NULL; main_RubberSheet_2_in_2 = NULL; main_RubberSheet_2_in_3 = NULL; main_RubberSheet_2_in_4 = NULL; main_RubberSheet_2_out_1 = NULL; main_Colormap_3_in_1 = { [0.0 0.666667] [1.0 0.0] }; main_Colormap_3_in_2 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_3_in_3 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_3_in_4 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_3_in_5 = "Colormap_3"; main_Colormap_3_in_7 = NULL; main_Colormap_3_in_8 = NULL; main_Colormap_3_in_9 = NULL; main_Colormap_3_in_10 = NULL; main_Colormap_3_in_11 = NULL; main_Colormap_3_in_12 = { 4.1046274e-06 0.014571383 }; main_Colormap_3_in_13 = NULL; main_Colormap_3_in_14 = NULL; main_Colormap_3_in_15 = NULL; main_Colormap_3_in_16 = NULL; main_Colormap_3_in_17 = 4.1046274e-06; main_Colormap_3_in_18 = 0.014571383; main_Colormap_3_in_19 = NULL; main_Colormap_3_out_1 = NULL; main_Color_4_in_3 = NULL; main_Color_4_in_4 = NULL; main_Color_4_in_5 = NULL; main_Color_4_out_1 = NULL; macro Image( id, object, where, useVector, to, from, width, resolution, aspect, up, viewAngle, perspective, options, buttonState = 1, buttonUpApprox = "none", buttonDownApprox = "none", buttonUpDensity = 1, buttonDownDensity = 1, renderMode = 0, defaultCamera, reset, backgroundColor, throttle, RECenable = 0, RECfile, RECformat, RECresolution, RECaspect, AAenable = 0, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, interactionMode, title, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels, webOptions) -> ( object, camera, where) { ImageMessage( id, backgroundColor, throttle, RECenable, RECfile, RECformat, RECresolution, RECaspect, AAenable, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels, interactionMode, title, renderMode, buttonUpApprox, buttonDownApprox, buttonUpDensity, buttonDownDensity) [instance: 1, cache: 1]; autoCamera = AutoCamera( object, "front", object, resolution, aspect, [0,1,0], perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; realCamera = Camera( to, from, width, resolution, aspect, up, perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; coloredDefaultCamera = UpdateCamera(defaultCamera, background=backgroundColor) [instance: 1, cache: 1]; nullDefaultCamera = Inquire(defaultCamera, "is null + 1") [instance: 1, cache: 1]; resetCamera = Switch( nullDefaultCamera, coloredDefaultCamera, autoCamera) [instance: 1, cache: 1]; resetNull = Inquire( reset, "is null + 1") [instance: 2, cache: 1]; reset = Switch( resetNull, reset, 0) [instance: 2, cache: 1]; whichCamera = Compute( "($0 != 0 || $1 == 0) ? 1 : 2", reset, useVector) [instance: 1, cache: 1]; camera = Switch( whichCamera, resetCamera, realCamera) [instance: 3, cache: 1]; AAobject = AutoAxes( object, camera, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels) [instance: 1, cache: 1]; switchAAenable = Compute("$0+1", AAenable) [instance: 2, cache: 1]; object = Switch( switchAAenable, object, AAobject) [instance:4, cache: 1]; SWapproximation_options = Switch( buttonState, buttonUpApprox, buttonDownApprox) [instance: 5, cache: 1]; SWdensity_options = Switch( buttonState, buttonUpDensity, buttonDownDensity) [instance: 6, cache: 1]; HWapproximation_options = Format( "%s,%s", buttonDownApprox, buttonUpApprox) [instance: 1, cache: 1]; HWdensity_options = Format( "%d,%d", buttonDownDensity, buttonUpDensity) [instance: 2, cache: 1]; switchRenderMode = Compute( "$0+1", renderMode) [instance: 3, cache: 1]; approximation_options = Switch( switchRenderMode, SWapproximation_options, HWapproximation_options) [instance: 7, cache: 1]; density_options = Switch( switchRenderMode, SWdensity_options, HWdensity_options) [instance: 8, cache: 1]; renderModeString = Switch( switchRenderMode, "software", "hardware")[instance: 9, cache: 1]; object_tag = Inquire( object, "object tag")[instance: 3, cache: 1]; annoted_object = Options( object, "send boxes", 0, "cache", 1, "object tag", object_tag, "ddcamera", whichCamera, "rendering approximation", approximation_options, "render every", density_options, "button state", buttonState, "rendering mode", renderModeString) [instance: 1, cache: 1]; RECresNull = Inquire( RECresolution, "is null + 1") [instance: 4, cache: 1]; ImageResolution = Inquire( camera, "camera resolution") [instance: 5, cache: 1]; RECresolution = Switch( RECresNull, RECresolution, ImageResolution) [instance: 10, cache: 1]; RECaspectNull = Inquire( RECaspect, "is null + 1") [instance: 6, cache: 1]; ImageAspect = Inquire( camera, "camera aspect") [instance: 7, cache: 1]; RECaspect = Switch( RECaspectNull, RECaspect, ImageAspect) [instance: 11, cache: 1]; switchRECenable = Compute( "$0 == 0 ? 1 : (($2 == $3) && ($4 == $5)) ? ($1 == 1 ? 2 : 3) : 4", RECenable, switchRenderMode, RECresolution, ImageResolution, RECaspect, ImageAspect) [instance: 4, cache: 1]; NoRECobject, RECNoRerenderObject, RECNoRerHW, RECRerenderObject = Route(switchRECenable, annoted_object); Display( NoRECobject, camera, where, throttle) [instance: 1, cache: 1]; image = Render( RECNoRerenderObject, camera) [instance: 1, cache: 1]; Display( image, NULL, where, throttle) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 1, cache: 1]; rec_where = Display( RECNoRerHW, camera, where, throttle) [instance: 1, cache: 0]; rec_image = ReadImageWindow( rec_where) [instance: 1, cache: 1]; WriteImage( rec_image, RECfile, RECformat) [instance: 1, cache: 1]; RECupdateCamera = UpdateCamera( camera, resolution=RECresolution, aspect=RECaspect) [instance: 2, cache: 1]; Display( RECRerenderObject, camera, where, throttle) [instance: 1, cache: 1]; RECRerenderObject = ScaleScreen( RECRerenderObject, NULL, RECresolution, camera) [instance: 1, cache: 1]; image = Render( RECRerenderObject, RECupdateCamera) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 2, cache: 1]; } main_Image_4_in_1 = "Image_4"; main_Image_4_in_3 = "X24,,"; main_Image_4_in_4 = 1; main_Image_4_in_5 = [3.98495 2.30071 0.460402]; main_Image_4_in_6 = [3.98495 2.30071 23.7018]; main_Image_4_in_7 = 12.455; main_Image_4_in_8 = 826; main_Image_4_in_9 = 0.751; main_Image_4_in_10 = [0 1 0]; main_Image_4_in_11 = NULL; main_Image_4_in_12 = 0; main_Image_4_in_13 = NULL; main_Image_4_in_14 = 1; main_Image_4_in_15 = NULL; main_Image_4_in_16 = NULL; main_Image_4_in_17 = NULL; main_Image_4_in_18 = NULL; main_Image_4_in_19 = 0; main_Image_4_in_20 = NULL; main_Image_4_in_21 = NULL; main_Image_4_in_22 = NULL; main_Image_4_in_23 = NULL; main_Image_4_in_25 = NULL; main_Image_4_in_26 = NULL; main_Image_4_in_27 = NULL; main_Image_4_in_28 = NULL; main_Image_4_in_29 = NULL; main_Image_4_in_30 = NULL; main_Image_4_in_31 = NULL; main_Image_4_in_32 = NULL; main_Image_4_in_33 = NULL; main_Image_4_in_34 = NULL; main_Image_4_in_35 = NULL; main_Image_4_in_36 = NULL; main_Image_4_in_37 = NULL; main_Image_4_in_38 = NULL; main_Image_4_in_39 = NULL; main_Image_4_in_40 = NULL; main_Image_4_in_41 = "rotate"; main_Image_4_in_42 = NULL; main_Image_4_in_43 = NULL; main_Image_4_in_44 = NULL; main_Image_4_in_45 = NULL; main_Image_4_in_46 = NULL; main_Image_4_in_47 = NULL; main_Image_4_in_48 = NULL; main_Image_4_in_49 = NULL; Executive("product version 4 4 4"); $sync main(); elk-10.4.5/examples/Compton-scattering/PaxHeaders/Ni0000644000000000000000000000013214760372377017341 xustar0030 mtime=1740764415.588365748 30 atime=1740764415.586365738 30 ctime=1740764415.588365748 elk-10.4.5/examples/Compton-scattering/Ni/0000755002504400250440000000000014760372377022140 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Compton-scattering/Ni/PaxHeaders/EMD1D.OUT0000644000000000000000000000013214760372377020601 xustar0030 mtime=1740764415.588365748 30 atime=1740764415.587365743 30 ctime=1740764415.588365748 elk-10.4.5/examples/Compton-scattering/Ni/EMD1D.OUT0000644002504400250440000001265614760372377023335 0ustar00dewhurstdewhurst00000000000000 0.000000000 13.36944509 0.3808160347E-01 13.36242486 0.7616320694E-01 13.34713589 0.1142448104 13.32147908 0.1523264139 13.27585701 0.1904080173 13.20894159 0.2284896208 13.13144996 0.2665712243 13.05060461 0.3046528277 12.95891882 0.3427344312 12.85570551 0.3808160347 12.73724511 0.4188976382 12.58594259 0.4569792416 12.40646548 0.4950608451 12.20258717 0.5331424486 11.98203209 0.5712240520 11.74982301 0.6093056555 11.50397852 0.6473872590 11.25947488 0.6854688624 11.02068933 0.7235504659 10.79507807 0.7616320694 10.59602405 0.7997136728 10.41950030 0.8377952763 10.24830043 0.8758768798 10.07520866 0.9139584832 9.896749716 0.9520400867 9.714049752 0.9901216902 9.530473138 1.028203294 9.339954965 1.066284897 9.140787720 1.104366501 8.935569331 1.142448104 8.738411330 1.180529708 8.561515588 1.218611311 8.394655152 1.256692914 8.228303536 1.294774518 8.068561140 1.332856121 7.910297932 1.370937725 7.742682296 1.409019328 7.573756340 1.447100932 7.410641772 1.485182535 7.254345570 1.523264139 7.097871593 1.561345742 6.940479426 1.599427346 6.789792236 1.637508949 6.639704472 1.675590553 6.489502153 1.713672156 6.355455259 1.751753760 6.239973890 1.789835363 6.120954124 1.827916966 5.988027446 1.865998570 5.841258977 1.904080173 5.692287515 1.942161777 5.546780416 1.980243380 5.395408983 2.018324984 5.236678739 2.056406587 5.076396106 2.094488191 4.928660100 2.132569794 4.796921137 2.170651398 4.667976134 2.208733001 4.538842525 2.246814605 4.414996074 2.284896208 4.291667931 2.322977812 4.163871229 2.361059415 4.036540109 2.399141019 3.912284859 2.437222622 3.794245903 2.475304225 3.679202305 2.513385829 3.567232516 2.551467432 3.462760945 2.589549036 3.361378745 2.627630639 3.263495724 2.665712243 3.177204176 2.703793846 3.100418825 2.741875450 3.022089438 2.779957053 2.938390805 2.818038657 2.850146442 2.856120260 2.763888755 2.894201864 2.680168113 2.932283467 2.593537368 2.970365071 2.504035903 3.008446674 2.415061089 3.046528277 2.334230769 3.084609881 2.261386065 3.122691484 2.189648361 3.160773088 2.119272318 3.198854691 2.052492680 3.236936295 1.985614800 3.275017898 1.917490125 3.313099502 1.850589025 3.351181105 1.786127365 3.389262709 1.725223654 3.427344312 1.665586690 3.465425916 1.608161480 3.503507519 1.554434647 3.541589123 1.502060642 3.579670726 1.452381398 3.617752329 1.409522582 3.655833933 1.370733010 3.693915536 1.330727243 3.731997140 1.288452971 3.770078743 1.244733351 3.808160347 1.202922648 3.846241950 1.162416103 3.884323554 1.120802947 3.922405157 1.078265333 3.960486761 1.036333665 3.998568364 0.9988444237 4.036649968 0.9649956003 4.074731571 0.9318476569 4.112813175 0.8997748555 4.150894778 0.8695350725 4.188976382 0.8389903421 4.227057985 0.8083465603 4.265139588 0.7786091047 4.303221192 0.7499539424 4.341302795 0.7229939196 4.379384399 0.6965284364 4.417466002 0.6713876299 4.455547606 0.6479272515 4.493629209 0.6251312139 4.531710813 0.6041244525 4.569792416 0.5862059253 4.607874020 0.5694603533 4.645955623 0.5520693813 4.684037227 0.5339913846 4.722118830 0.5158421203 4.760200434 0.4990218240 4.798282037 0.4827316178 4.836363640 0.4659253487 4.874445244 0.4486479322 4.912526847 0.4318071797 4.950608451 0.4171274069 4.988690054 0.4040055540 5.026771658 0.3911671146 5.064853261 0.3788656153 5.102934865 0.3672275819 5.141016468 0.3553093866 5.179098072 0.3434334700 5.217179675 0.3319091178 5.255261279 0.3207857681 5.293342882 0.3100308349 5.331424486 0.2991821951 5.369506089 0.2888413378 5.407587693 0.2790769534 5.445669296 0.2695133828 5.483750899 0.2607814560 5.521832503 0.2533991562 5.559914106 0.2461602714 5.597995710 0.2385604544 5.636077313 0.2307868105 5.674158917 0.2231243759 elk-10.4.5/examples/Compton-scattering/Ni/PaxHeaders/elk.in0000644000000000000000000000013214760372377020521 xustar0030 mtime=1740764415.589365753 30 atime=1740764415.589365753 30 ctime=1740764415.589365753 elk-10.4.5/examples/Compton-scattering/Ni/elk.in0000644002504400250440000000170214760372377023243 0ustar00dewhurstdewhurst00000000000000 ! Twice-integrated electron momentum density (EMD) plot for ferromagnetic Ni. ! First the EMD is calculated on a regular H+k grid. This is then interpolated ! and integrated in directions which are mutually orthogonal to each other and ! along the plotting line. This line is given by plot1d. ! Example by David Ernsting and Stephen Dugdale. tasks 0 170 171 ! define the plotting line in reciprocal lattice coordinates plot1d 2 150 0.0 0.0 0.0 3.0 3.0 0.0 ! maximum length of H+k-vectors for the EMD hkmax 8.d0 ! small swidth to give a sharp profile swidth 0.00016 ngridk 20 20 20 spinpol .true. bfieldc 0.0 0.0 -0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.322 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/Compton-scattering/PaxHeaders/Si-GW0000644000000000000000000000013214760372377017661 xustar0030 mtime=1740764415.591365764 30 atime=1740764415.590365758 30 ctime=1740764415.591365764 elk-10.4.5/examples/Compton-scattering/Si-GW/0000755002504400250440000000000014760372377022460 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Compton-scattering/Si-GW/PaxHeaders/elk.in0000644000000000000000000000013214760372377021041 xustar0030 mtime=1740764415.591365764 30 atime=1740764415.591365764 30 ctime=1740764415.591365764 elk-10.4.5/examples/Compton-scattering/Si-GW/elk.in0000644002504400250440000000244614760372377023571 0ustar00dewhurstdewhurst00000000000000 ! Compton profile determined for silicon from the GW approximation. ! The density matrices are calculated from the interacting Green's function at ! each k-point and the files EVECSV.OUT and OCCSV.OUT are updated. The electron ! momentum density (EMD) is then computed from these. tasks 0 : ground state calculation 600 : determined the GW self-energy 640 : write the natural orbitals and occupaction numbers 170 : write the EMD for each k-point 171 : produce the 1D EMD plot ! use LAPW nxoapwlo 1 ! Matsubara frequency cut-off wmaxgw 20.0 ! response function G-vector cut-off gmaxrf 3.0 ! temperature of many-body system (determines Matsubara frequency spacing) tempk 1000.0 ! define the plotting line in reciprocal lattice coordinates plot1d 2 150 0.0 0.0 0.0 3.0 3.0 0.0 ! maximum length of H+k-vectors for the EMD hkmax 8.d0 ngridk 8 8 8 ! q-point grid can be smaller than (but commensurate with) the k-point set ngridq 2 2 2 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 elk-10.4.5/examples/PaxHeaders/ELNES0000644000000000000000000000013214760372377014061 xustar0030 mtime=1740764415.605365836 30 atime=1740764415.592365769 30 ctime=1740764415.605365836 elk-10.4.5/examples/ELNES/0000755002504400250440000000000014760372377016660 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELNES/PaxHeaders/Pu0000644000000000000000000000013214760372377014445 xustar0030 mtime=1740764415.595365784 30 atime=1740764415.593365774 30 ctime=1740764415.595365784 elk-10.4.5/examples/ELNES/Pu/0000755002504400250440000000000014760372377017244 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELNES/Pu/PaxHeaders/Pu+.in0000644000000000000000000000013214760372377015511 xustar0030 mtime=1740764415.595365784 30 atime=1740764415.594365779 30 ctime=1740764415.595365784 elk-10.4.5/examples/ELNES/Pu/Pu+.in0000644002504400250440000000472314760372377020241 0ustar00dewhurstdewhurst00000000000000 'Pu' : spsymb 'plutonium' : spname -94.0000 : spzn 444784.7903 : spmass 0.206284E-06 2.2000 42.3450 800 : sprmin, rmt, sprmax, nrmt 27 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 3.50000 T <---- 1/2 electron removed from next lowest state 4 2 2 4.00000 F 4 2 3 6.00000 F 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 3.00000 F 5 3 4 3.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.50000 F <---- and added to highest state 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -1.7999 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -0.7412 0 T 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -30.0000 0 T elk-10.4.5/examples/ELNES/Pu/PaxHeaders/elk.in0000644000000000000000000000012714760372377015631 xustar0029 mtime=1740764415.59636579 29 atime=1740764415.59636579 29 ctime=1740764415.59636579 elk-10.4.5/examples/ELNES/Pu/elk.in0000644002504400250440000000140114760372377020343 0ustar00dewhurstdewhurst00000000000000 ! Electron loss near-edge spectroscopy (ELNES) of spin-polarised fcc plutonium. ! Take note of the modified species file, 'Pu+.in', and the requirement of ! spin-orbit coupling. tasks 0 140 spinorb .true. ! maximum allowed energy for the initial state in the double differential ! cross-section formula emaxelnes -20.0 wplot 300 100 6 : nwplot, ngrkf, nswplot 28.0 32.0 : wplot nempty 20 ! q-vector in lattice coordinates vecql 0.0 0.0 0.25 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 9.13730 atoms 1 : nspecies 'Pu+.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.01 : atposl, bfcmt ngridk 4 4 4 elk-10.4.5/examples/ELNES/PaxHeaders/BN0000644000000000000000000000013214760372377014360 xustar0030 mtime=1740764415.603365826 30 atime=1740764415.597365795 30 ctime=1740764415.603365826 elk-10.4.5/examples/ELNES/BN/0000755002504400250440000000000014760372377017157 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELNES/BN/PaxHeaders/B.in0000644000000000000000000000012414760372377015147 xustar0028 mtime=1740764415.5983658 28 atime=1740764415.5983658 28 ctime=1740764415.5983658 elk-10.4.5/examples/ELNES/BN/B.in0000644002504400250440000000172214760372377017672 0ustar00dewhurstdewhurst00000000000000 'B' : spsymb 'boron' : spname -5.00000 : spzn 19707.24740 : spmass 0.894427E-06 1.8000 43.3288 300 : sprmin, rmt, sprmax, nrmt 3 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F elk-10.4.5/examples/ELNES/BN/PaxHeaders/ELNES.OUT0000644000000000000000000000013014760372377015672 xustar0029 mtime=1740764415.60036581 30 atime=1740764415.599365805 29 ctime=1740764415.60036581 elk-10.4.5/examples/ELNES/BN/ELNES.OUT0000644002504400250440000002553414760372377020427 0ustar00dewhurstdewhurst00000000000000 18.00000000 0.000000000 18.01333333 0.000000000 18.02666667 0.000000000 18.04000000 0.000000000 18.05333333 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21.60000000 0.000000000 21.61333333 0.000000000 21.62666667 0.000000000 21.64000000 0.000000000 21.65333333 0.000000000 21.66666667 0.000000000 21.68000000 0.000000000 21.69333333 0.000000000 21.70666667 0.000000000 21.72000000 0.000000000 21.73333333 0.000000000 21.74666667 0.000000000 21.76000000 0.000000000 21.77333333 0.000000000 21.78666667 0.000000000 21.80000000 0.000000000 21.81333333 0.000000000 21.82666667 0.000000000 21.84000000 0.000000000 21.85333333 0.000000000 21.86666667 0.000000000 21.88000000 0.000000000 21.89333333 0.000000000 21.90666667 0.000000000 21.92000000 0.000000000 21.93333333 0.000000000 21.94666667 0.000000000 21.96000000 0.000000000 21.97333333 0.000000000 21.98666667 0.000000000 elk-10.4.5/examples/ELNES/BN/PaxHeaders/N+.in0000644000000000000000000000013214760372377015235 xustar0030 mtime=1740764415.601365815 30 atime=1740764415.601365815 30 ctime=1740764415.601365815 elk-10.4.5/examples/ELNES/BN/N+.in0000644002504400250440000000253414760372377017763 0ustar00dewhurstdewhurst00000000000000 'N+' : spsymb 'nitrogen with pseudo core-hole' : spname -8.00000 : spzn 25532.72506 : spmass 0.755929E-06 1.4500 26.9237 300 : sprmin, rmt, sprmax, nrmt 4 : spnst 1 0 1 2.00000 F : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 2 1 2 3.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -0.6020 0 T 0 3 0.1500 0 F 0.1500 1 F -20.0000 0 T elk-10.4.5/examples/ELNES/BN/PaxHeaders/N.in0000644000000000000000000000013214760372377015162 xustar0030 mtime=1740764415.603365826 30 atime=1740764415.602365821 30 ctime=1740764415.603365826 elk-10.4.5/examples/ELNES/BN/N.in0000644002504400250440000000222014760372377017700 0ustar00dewhurstdewhurst00000000000000 'N' : spsymb 'nitrogen' : spname -7.00000 : spzn 25532.65213 : spmass 0.755929E-06 1.8000 33.2667 300 : sprmin, rmt, sprmax, nrmt 4 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 2 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -0.6770 0 T elk-10.4.5/examples/ELNES/BN/PaxHeaders/elk.in0000644000000000000000000000013214760372377015540 xustar0030 mtime=1740764415.604365831 30 atime=1740764415.604365831 30 ctime=1740764415.604365831 elk-10.4.5/examples/ELNES/BN/elk.in0000644002504400250440000000356214760372377020270 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the electron loss near-edge spectroscopy (ELNES) for boron ! nitride. Note that a 16 atom supercell has been constructed with a special ! N atom (defined in the species file 'N+.in') for which the nuclear and ! electronic charges have been increased by one, and the 1s core code state has ! been included as a valence state by adding a local-orbital at the appropriate ! energy. This approximates the local core-hole interation. Compare with Phys. ! Rev. B 64, 115107 (2001). ! This example is well converged and is of publication quality. However it is ! fairly time-consuming and is best run on a multi-processor machine. tasks 0 140 ! spin-orbit coupling required to obtain realistic 1s state in valence spinorb .true. ! ELNES q-vector in lattice coordinates vecql 0.0 0.0 0.125 ! energy range for ELNES plot wplot 300 150 3 : nwplot, ngrkf, nswplot 18.0 22.0 : wplot (for the nitrogen K-edge) ! maximum allowed energy for the initial state in the double differential ! cross-section formula emaxelnes -10.0 ! large number of empty states required nempty 30 ngridk 8 8 8 avec 9.674352 0.0 0.0 4.837176 8.378234597 0.0 4.837176 2.792744866 7.899075331 atoms 3 : nspecies 'B.in' : spfname 8 : natoms; atposl below 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 'N+.in' : spfname 1 : natoms; atposl below 0.125 0.125 0.125 'N.in' : spfname 7 0.125 0.125 0.625 0.125 0.625 0.125 0.125 0.625 0.625 0.625 0.125 0.125 0.625 0.125 0.625 0.625 0.625 0.125 0.625 0.625 0.625 elk-10.4.5/examples/ELNES/PaxHeaders/Cu0000644000000000000000000000013214760372377014430 xustar0030 mtime=1740764415.607365847 30 atime=1740764415.605365836 30 ctime=1740764415.607365847 elk-10.4.5/examples/ELNES/Cu/0000755002504400250440000000000014760372377017227 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ELNES/Cu/PaxHeaders/Cu+.in0000644000000000000000000000013214760372377015457 xustar0030 mtime=1740764415.606365842 30 atime=1740764415.606365842 30 ctime=1740764415.606365842 elk-10.4.5/examples/ELNES/Cu/Cu+.in0000644002504400250440000000373314760372377020207 0ustar00dewhurstdewhurst00000000000000 'Cu+' : spsymb 'copper with pseudo core-hole' : spname -29.0000 : spzn 115837.2717 : spmass 0.371391E-06 2.0000 37.1331 500 : sprmin, rmt, sprmax, nrmt 10 : spnst 1 0 1 1.50000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 4.00000 F 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 1.50000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 8 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -2.6152 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -4.0000 0 T 1 3 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -34.0000 0 T 0 3 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -41.0000 0 T elk-10.4.5/examples/ELNES/Cu/PaxHeaders/elk.in0000644000000000000000000000013214760372377015610 xustar0030 mtime=1740764415.607365847 30 atime=1740764415.607365847 30 ctime=1740764415.607365847 elk-10.4.5/examples/ELNES/Cu/elk.in0000644002504400250440000000225214760372377020333 0ustar00dewhurstdewhurst00000000000000 ! Electron loss near-edge spectroscopy for fcc Cu. Note that a special species ! file has been constructed to simulate dynamical core-hole effects by removing ! half an electron from the 1s core state (even though we are interested in the ! 2s and 2p transitions). This is a publication-quality calculation and may take ! some time to complete. ! No supercell is required because of the strong metallic screening of copper. ! Compare with Eur. Phys. J. B21, 363 (2001). tasks 0 140 ! spin-orbit coupling required for accurate description of deep valence states spinorb .true. ! maximum allowed energy for the initial state in the double differential ! cross-section formula emaxelnes -30.0 ! energy range for ELNES plot wplot 500 200 1 : nwplot, ngrkf, nswplot 33.0 37.5 : wplot (suitable for the Cu L3 edge) vecql 0.0 0.0 0.1 rgkmax 8.0 gmaxvr 14.0 nempty 20 ngridk 10 10 10 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 6.83117 atoms 1 : nspecies 'Cu+.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/PaxHeaders/Mossbauer0000644000000000000000000000013214760372377015153 xustar0030 mtime=1740764415.622365925 30 atime=1740764415.608365852 30 ctime=1740764415.622365925 elk-10.4.5/examples/Mossbauer/0000755002504400250440000000000014760372377017752 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Mossbauer/PaxHeaders/Mg2SiO40000644000000000000000000000013214760372377016277 xustar0030 mtime=1740764415.613365878 30 atime=1740764415.609365857 30 ctime=1740764415.613365878 elk-10.4.5/examples/Mossbauer/Mg2SiO4/0000755002504400250440000000000014760372377021076 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Mossbauer/Mg2SiO4/PaxHeaders/EFG.OUT0000644000000000000000000000013214760372377017346 xustar0030 mtime=1740764415.611365867 30 atime=1740764415.610365862 30 ctime=1740764415.611365867 elk-10.4.5/examples/Mossbauer/Mg2SiO4/EFG.OUT0000644002504400250440000002127714760372377022101 0ustar00dewhurstdewhurst00000000000000 (electric field gradient tensor is in Cartesian coordinates) Species : 1 (Mg), atom : 1 EFG tensor : 0.4540892586E-01 -0.1763387239E-01 0.6360381772E-01 -0.1763387239E-01 -0.6707466662E-01 0.5324981887E-01 0.6360381772E-01 0.5324981887E-01 0.2166574076E-01 trace : 0.2255140519E-15 eigenvalues : -0.1057174610 0.4640486884E-02 0.1010769741 Species : 1 (Mg), atom : 2 EFG tensor : 0.4540892586E-01 -0.1763387239E-01 -0.6360381772E-01 -0.1763387239E-01 -0.6707466662E-01 -0.5324981887E-01 -0.6360381772E-01 -0.5324981887E-01 0.2166574076E-01 trace : -0.8673617380E-16 eigenvalues : -0.1057174610 0.4640486884E-02 0.1010769741 Species : 1 (Mg), atom : 3 EFG tensor : 0.4540892586E-01 0.1763387239E-01 -0.6360381772E-01 0.1763387239E-01 -0.6707466662E-01 0.5324981887E-01 -0.6360381772E-01 0.5324981887E-01 0.2166574076E-01 trace : -0.2324529458E-15 eigenvalues : -0.1057174610 0.4640486884E-02 0.1010769741 Species : 1 (Mg), atom : 4 EFG tensor : 0.4540892586E-01 0.1763387239E-01 0.6360381772E-01 0.1763387239E-01 -0.6707466662E-01 -0.5324981887E-01 0.6360381772E-01 -0.5324981887E-01 0.2166574076E-01 trace : -0.5204170428E-16 eigenvalues : -0.1057174610 0.4640486884E-02 0.1010769741 Species : 1 (Mg), atom : 5 EFG tensor : -0.8040555871E-01 -0.3650637845E-01 -0.3047653057E-16 -0.3650637845E-01 0.1498274433E-01 -0.1054253974E-15 -0.3047653057E-16 -0.1054253974E-15 0.6542281438E-01 trace : -0.7216449660E-15 eigenvalues : -0.9277343976E-01 0.2735062538E-01 0.6542281438E-01 Species : 1 (Mg), atom : 6 EFG tensor : -0.8040555871E-01 -0.3650637845E-01 -0.8533708916E-16 -0.3650637845E-01 0.1498274433E-01 -0.1268311785E-15 -0.8533708916E-16 -0.1268311785E-15 0.6542281438E-01 trace : 0.2775557562E-16 eigenvalues : -0.9277343976E-01 0.2735062538E-01 0.6542281438E-01 Species : 1 (Mg), atom : 7 EFG tensor : -0.8040555871E-01 0.3650637845E-01 0.6083835430E-16 0.3650637845E-01 0.1498274433E-01 0.8868811951E-16 0.6083835430E-16 0.8868811951E-16 0.6542281438E-01 trace : 0.4163336342E-16 eigenvalues : -0.9277343976E-01 0.2735062538E-01 0.6542281438E-01 Species : 1 (Mg), atom : 8 EFG tensor : -0.8040555871E-01 0.3650637845E-01 -0.2566982641E-16 0.3650637845E-01 0.1498274433E-01 0.1392643800E-15 -0.2566982641E-16 0.1392643800E-15 0.6542281438E-01 trace : 0.9714451465E-16 eigenvalues : -0.9277343976E-01 0.2735062538E-01 0.6542281438E-01 Species : 2 (Si), atom : 1 EFG tensor : 0.1998888880 0.3247854545E-01 0.9705954098E-16 0.3247854545E-01 -0.1762801640 -0.3077944466E-15 0.9705954098E-16 -0.3077944466E-15 -0.2360872399E-01 trace : -0.4787836794E-15 eigenvalues : -0.1790637727 -0.2360872399E-01 0.2026724967 Species : 2 (Si), atom : 2 EFG tensor : 0.1998888880 0.3247854545E-01 0.9050580257E-16 0.3247854545E-01 -0.1762801640 -0.3344693075E-15 0.9050580257E-16 -0.3344693075E-15 -0.2360872399E-01 trace : 0.4336808690E-15 eigenvalues : -0.1790637727 -0.2360872399E-01 0.2026724967 Species : 2 (Si), atom : 3 EFG tensor : 0.1998888880 -0.3247854545E-01 0.1056039611E-15 -0.3247854545E-01 -0.1762801640 0.8244420802E-16 0.1056039611E-15 0.8244420802E-16 -0.2360872399E-01 trace : 0.1151856388E-14 eigenvalues : -0.1790637727 -0.2360872399E-01 0.2026724967 Species : 2 (Si), atom : 4 EFG tensor : 0.1998888880 -0.3247854545E-01 0.1427804355E-16 -0.3247854545E-01 -0.1762801640 0.1160800898E-15 0.1427804355E-16 0.1160800898E-15 -0.2360872399E-01 trace : 0.2775557562E-16 eigenvalues : -0.1790637727 -0.2360872399E-01 0.2026724967 Species : 3 (O), atom : 1 EFG tensor : -0.4883142850 -0.4644265160E-01 -0.2893374241E-15 -0.4644265160E-01 0.1719771655 0.2307362823E-15 -0.2893374241E-15 0.2307362823E-15 0.3163371195 trace : -0.9436895709E-15 eigenvalues : -0.4915649001 0.1752277806 0.3163371195 Species : 3 (O), atom : 2 EFG tensor : -0.4883142850 -0.4644265160E-01 -0.8665332380E-16 -0.4644265160E-01 0.1719771655 0.1921692501E-15 -0.8665332380E-16 0.1921692501E-15 0.3163371195 trace : 0.7216449660E-15 eigenvalues : -0.4915649001 0.1752277806 0.3163371195 Species : 3 (O), atom : 3 EFG tensor : -0.4883142850 0.4644265160E-01 -0.1075299185E-15 0.4644265160E-01 0.1719771655 -0.4737739850E-15 -0.1075299185E-15 -0.4737739850E-15 0.3163371195 trace : 0.3330669074E-14 eigenvalues : -0.4915649001 0.1752277806 0.3163371195 Species : 3 (O), atom : 4 EFG tensor : -0.4883142850 0.4644265160E-01 -0.1908814821E-15 0.4644265160E-01 0.1719771655 -0.3512425491E-15 -0.1908814821E-15 -0.3512425491E-15 0.3163371195 trace : -0.2164934898E-14 eigenvalues : -0.4915649001 0.1752277806 0.3163371195 Species : 3 (O), atom : 5 EFG tensor : -0.5817198967E-01 0.2576542145 0.1269063876E-15 0.2576542145 -0.2568887445 -0.2865787890E-16 0.1269063876E-15 -0.2865787890E-16 0.3150607341 trace : 0.1165734176E-14 eigenvalues : -0.4336784820 0.1186177479 0.3150607341 Species : 3 (O), atom : 6 EFG tensor : -0.5817198967E-01 0.2576542145 0.1229734413E-15 0.2576542145 -0.2568887445 0.1684989048E-15 0.1229734413E-15 0.1684989048E-15 0.3150607341 trace : 0.5551115123E-16 eigenvalues : -0.4336784820 0.1186177479 0.3150607341 Species : 3 (O), atom : 7 EFG tensor : -0.5817198967E-01 -0.2576542145 -0.4353297598E-15 -0.2576542145 -0.2568887445 -0.8050984716E-15 -0.4353297598E-15 -0.8050984716E-15 0.3150607341 trace : -0.5551115123E-16 eigenvalues : -0.4336784820 0.1186177479 0.3150607341 Species : 3 (O), atom : 8 EFG tensor : -0.5817198967E-01 -0.2576542145 -0.3397294856E-15 -0.2576542145 -0.2568887445 -0.6887664005E-15 -0.3397294856E-15 -0.6887664005E-15 0.3150607341 trace : -0.1276756478E-14 eigenvalues : -0.4336784820 0.1186177479 0.3150607341 Species : 3 (O), atom : 9 EFG tensor : 0.3617984671E-01 -0.1046542712 -0.2284590635 -0.1046542712 0.1873139119 -0.1586476054 -0.2284590635 -0.1586476054 -0.2234937586 trace : 0.1165734176E-14 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 10 EFG tensor : 0.3617984671E-01 -0.1046542712 -0.2284590635 -0.1046542712 0.1873139119 -0.1586476054 -0.2284590635 -0.1586476054 -0.2234937586 trace : 0.3330669074E-15 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 11 EFG tensor : 0.3617984671E-01 -0.1046542712 0.2284590635 -0.1046542712 0.1873139119 0.1586476054 0.2284590635 0.1586476054 -0.2234937586 trace : 0.8049116929E-15 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 12 EFG tensor : 0.3617984671E-01 -0.1046542712 0.2284590635 -0.1046542712 0.1873139119 0.1586476054 0.2284590635 0.1586476054 -0.2234937586 trace : -0.4163336342E-15 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 13 EFG tensor : 0.3617984671E-01 0.1046542712 0.2284590635 0.1046542712 0.1873139119 -0.1586476054 0.2284590635 -0.1586476054 -0.2234937586 trace : -0.5273559367E-15 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 14 EFG tensor : 0.3617984671E-01 0.1046542712 0.2284590635 0.1046542712 0.1873139119 -0.1586476054 0.2284590635 -0.1586476054 -0.2234937586 trace : 0.9714451465E-15 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 15 EFG tensor : 0.3617984671E-01 0.1046542712 -0.2284590635 0.1046542712 0.1873139119 0.1586476054 -0.2284590635 0.1586476054 -0.2234937586 trace : 0.000000000 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 Species : 3 (O), atom : 16 EFG tensor : 0.3617984671E-01 0.1046542712 -0.2284590635 0.1046542712 0.1873139119 0.1586476054 -0.2284590635 0.1586476054 -0.2234937586 trace : 0.1665334537E-15 eigenvalues : -0.4161232705 0.1678290337 0.2482942368 elk-10.4.5/examples/Mossbauer/Mg2SiO4/PaxHeaders/elk.in0000644000000000000000000000013214760372377017457 xustar0030 mtime=1740764415.612365873 30 atime=1740764415.612365873 30 ctime=1740764415.612365873 elk-10.4.5/examples/Mossbauer/Mg2SiO4/elk.in0000644002504400250440000000760214760372377022206 0ustar00dewhurstdewhurst00000000000000 ! Electric field gradient of Mg2SiO4. ! See: B. Winkler, P. Blaha and K. Schwarz, Am. Mineralog. 81, 545 (1996). tasks 0 115 lmaxi 2 xctype 20 ngridk 2 2 2 sppath '../../../species/' ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : Pbnm ! Hall symbol : -P 2c 2ab ! Schoenflies symbol : D2h^16 ! space group number : 62:cab ! lattice constants (a,b,c) : 8.980000000 19.26010000 11.29680000 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 90.00000000 ! number of conventional unit cells : 1 1 1 ! reduction to primitive cell : T ! Wyckoff positions : ! species : 1, Mg ! 0.000000000 0.000000000 0.000000000 ! 0.5084600000 0.7774200000 0.2500000000 ! species : 2, Si ! 0.7353000000E-01 0.5940300000 0.2500000000 ! species : 3, O ! 0.7340800000 0.5915500000 0.2500000000 ! 0.2216000000 0.4470400000 0.2500000000 ! 0.2225300000 0.6631600000 0.4669700000 avec 8.980000000 0.000000000 0.000000000 0.000000000 0.000000000 11.29680000 0.000000000 19.26010000 0.000000000 atoms 3 : nspecies 'Mg.in' : spfname 8 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50846000 0.25000000 0.77742000 0.00000000 0.00000000 0.00000000 0.49154000 0.75000000 0.22258000 0.00000000 0.00000000 0.00000000 0.00846000 0.75000000 0.72258000 0.00000000 0.00000000 0.00000000 0.99154000 0.25000000 0.27742000 0.00000000 0.00000000 0.00000000 'Si.in' : spfname 4 : natoms; atposl, bfcmt below 0.07353000 0.25000000 0.59403000 0.00000000 0.00000000 0.00000000 0.92647000 0.75000000 0.40597000 0.00000000 0.00000000 0.00000000 0.57353000 0.75000000 0.90597000 0.00000000 0.00000000 0.00000000 0.42647000 0.25000000 0.09403000 0.00000000 0.00000000 0.00000000 'O.in' : spfname 16 : natoms; atposl, bfcmt below 0.73408000 0.25000000 0.59155000 0.00000000 0.00000000 0.00000000 0.26592000 0.75000000 0.40845000 0.00000000 0.00000000 0.00000000 0.23408000 0.75000000 0.90845000 0.00000000 0.00000000 0.00000000 0.76592000 0.25000000 0.09155000 0.00000000 0.00000000 0.00000000 0.22160000 0.25000000 0.44704000 0.00000000 0.00000000 0.00000000 0.77840000 0.75000000 0.55296000 0.00000000 0.00000000 0.00000000 0.72160000 0.75000000 0.05296000 0.00000000 0.00000000 0.00000000 0.27840000 0.25000000 0.94704000 0.00000000 0.00000000 0.00000000 0.22253000 0.46697000 0.66316000 0.00000000 0.00000000 0.00000000 0.77747000 0.53303000 0.33684000 0.00000000 0.00000000 0.00000000 0.77747000 0.96697000 0.33684000 0.00000000 0.00000000 0.00000000 0.22253000 0.03303000 0.66316000 0.00000000 0.00000000 0.00000000 0.72253000 0.53303000 0.83684000 0.00000000 0.00000000 0.00000000 0.27747000 0.46697000 0.16316000 0.00000000 0.00000000 0.00000000 0.27747000 0.03303000 0.16316000 0.00000000 0.00000000 0.00000000 0.72253000 0.96697000 0.83684000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/Mossbauer/Mg2SiO4/PaxHeaders/spacegroup.in0000644000000000000000000000013214760372377021054 xustar0030 mtime=1740764415.613365878 30 atime=1740764415.613365878 30 ctime=1740764415.613365878 elk-10.4.5/examples/Mossbauer/Mg2SiO4/spacegroup.in0000644002504400250440000000113314760372377023574 0ustar00dewhurstdewhurst00000000000000 'Pbnm' : hrmg 8.9800 19.2601 11.2968 : a, b, c 90.0 90.0 90.0 : bc, ac, ab 1 1 1 : ncell .true. : primcell 3 : nspecies 'Mg' : spsymb, spfname 2 : nwpos 0.00000 0.00000 0.00000 : wpos 0.50846 0.77742 0.25000 'Si' 1 0.07353 0.59403 0.25000 'O' 3 0.73408 0.59155 0.25000 0.22160 0.44704 0.25000 0.22253 0.66316 0.46697 elk-10.4.5/examples/Mossbauer/PaxHeaders/Co-hcp0000644000000000000000000000013214760372377016264 xustar0030 mtime=1740764415.615365888 30 atime=1740764415.614365883 30 ctime=1740764415.615365888 elk-10.4.5/examples/Mossbauer/Co-hcp/0000755002504400250440000000000014760372377021063 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Mossbauer/Co-hcp/PaxHeaders/elk.in0000644000000000000000000000013214760372377017444 xustar0030 mtime=1740764415.616365893 30 atime=1740764415.615365888 30 ctime=1740764415.616365893 elk-10.4.5/examples/Mossbauer/Co-hcp/elk.in0000644002504400250440000000406214760372377022170 0ustar00dewhurstdewhurst00000000000000 ! Calculating the Mossbauer effect hyperfine parameters for hcp Co, namely the ! contact charge density, the contact magnetic hyperfine field and the electric ! field gradient (EFG). ! The hyperfine magnetic field is difficult to calculate accurately. This is ! mainly because most of the contact magnetisation arises from the polarised ! core s states. One therefore has to switch on core polarisation with ! 'spincore=.true.', but in addition any semi-core s states should also be moved ! to the core and thus treated with the full Dirac equation. Also note that the ! field is quite sensitive to the number of empty states and k-points. ! Also note that the hyperfine field also depends strongly on the choice of ! functional with GGA functions usually yielding larger values. Try running the ! calculation again with PBE (xctype=20). ! Experimentally the hyperfine field is 21.9 Tesla [J. Phys. Soc. Jpn. 33, 1591 ! (1972)]. tasks 0 110 : isomer shift and hyperfine field 115 : electric field gradient ! enable calculation of the dipole magnetic field tbdip .true. ! enable calculation of the current density (i.e. orbital) contribution to the ! dipole field tjr .true. ! enable spin-orbit coupling spinorb .true. ! switch on core polarisation for hyperfine field spincore .true. ! lmaxi should be at least 2 for the EFG calculation lmaxi 2 ! external field for breaking spin symmetry bfieldc 0.0 0.0 0.001 ! very large number of empty states required for hyperfine field nempty 80 ! conduction local-orbitals required lorbcnd .true. ! large number of k-points required ngridk 14 14 10 avec 2.368866000 4.102996268 0.000000000 4.737732000 0.000000000 0.000000000 0.000000000 0.000000000 7.690240000 sppath '../../../species/' atoms 1 : nspecies 'Co.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.75000000 0.33333333 0.33333333 0.25000000 elk-10.4.5/examples/Mossbauer/PaxHeaders/Fe0000644000000000000000000000013214760372377015505 xustar0030 mtime=1740764415.619365909 30 atime=1740764415.616365893 30 ctime=1740764415.619365909 elk-10.4.5/examples/Mossbauer/Fe/0000755002504400250440000000000014760372377020304 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Mossbauer/Fe/PaxHeaders/elk.in0000644000000000000000000000013214760372377016665 xustar0030 mtime=1740764415.618365904 30 atime=1740764415.618365904 30 ctime=1740764415.618365904 elk-10.4.5/examples/Mossbauer/Fe/elk.in0000644002504400250440000000425214760372377021412 0ustar00dewhurstdewhurst00000000000000 ! Calculating the Mossbauer effect hyperfine parameters for bcc Fe, namely the ! contact charge density, the contact magnetic hyperfine field and the electric ! field gradient (EFG). In this case the EFG is zero because of symmetry. ! The hyperfine magnetic field is difficult to calculate accurately. This is ! partly due to the neglect of the orbital and dipolar contributions, but mainly ! because most of the contact magnetisation arises from the polarised core s ! states. One therefore has to switch on core polarisation with ! 'spincore=.true.', but in addition any semi-core s states should also be moved ! to the core and thus treated with the full Dirac equation. Consequently, this ! example requires a special species file (Fe.in), in which the 3s states are in ! the core. Note that the field is quite sensitive to the number of empty states ! and k-points. ! Also note that the hyperfine field also depends strongly on the choice of ! functional with GGA functions usually yielding larger values. Try running the ! calculation again with PBE (xctype=20). ! Experimentally the hyperfine field is 33.9 Tesla [J. Phys. Soc. Jpn. 33, 159 ! (1972)]. A complete derivation of the formulae can be found in Phys. Rev. B ! 53, 3271 (1987). tasks 0 110 : isomer shift and hyperfine field 115 : electric field gradient ! enable calculation of the dipole field tbdip .true. ! enable calculation of the current density (i.e. orbital) contribution to the ! dipole field tjr .true. ! enable spin-orbit coupling spinorb .true. ! switch on core polarisation for hyperfine field spincore .true. ! lmaxi should be at least 2 for the EFG calculation lmaxi 2 ! external field for breaking spin symmetry bfieldc 0.0 0.0 0.001 ! very large number of empty states required for hyperfine field nempty 80 ! enable conduction local-orbitals lorbcnd .true. ! large number of k-points required ngridk 14 14 14 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/Mossbauer/Fe/PaxHeaders/Fe.in0000644000000000000000000000013214760372377016444 xustar0030 mtime=1740764415.620365914 30 atime=1740764415.619365909 30 ctime=1740764415.620365914 elk-10.4.5/examples/Mossbauer/Fe/Fe.in0000644002504400250440000000311414760372377021165 0ustar00dewhurstdewhurst00000000000000 'Fe' : spsymb 'iron' : spname -26.0000 : spzn 101799.2074 : spmass 0.392232E-06 2.0000 34.5962 500 : sprmin, rmt, sprmax, nrmt 10 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 2.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.1817 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2816 0 T elk-10.4.5/examples/Mossbauer/PaxHeaders/Co-fcc0000644000000000000000000000013214760372377016245 xustar0030 mtime=1740764415.621365919 30 atime=1740764415.620365914 30 ctime=1740764415.621365919 elk-10.4.5/examples/Mossbauer/Co-fcc/0000755002504400250440000000000014760372377021044 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Mossbauer/Co-fcc/PaxHeaders/elk.in0000644000000000000000000000013214760372377017425 xustar0030 mtime=1740764415.622365925 30 atime=1740764415.621365919 30 ctime=1740764415.622365925 elk-10.4.5/examples/Mossbauer/Co-fcc/elk.in0000644002504400250440000000376514760372377022162 0ustar00dewhurstdewhurst00000000000000 ! Calculating the Mossbauer effect hyperfine parameters for fcc Co, namely the ! contact charge density, the contact magnetic hyperfine field and the electric ! field gradient (EFG). ! The hyperfine magnetic field is difficult to calculate accurately. This is ! mainly because most of the contact magnetisation arises from the polarised ! core s states. One therefore has to switch on core polarisation with ! 'spincore=.true.', but in addition any semi-core s states should also be moved ! to the core and thus treated with the full Dirac equation. Also note that the ! field is quite sensitive to the number of empty states and k-points. ! Also note that the hyperfine field also depends strongly on the choice of ! functional, with GGA usually yielding larger values. Try running the ! calculation again with PBE (xctype=20). This may be the better choice of ! functional for Mossbauer related quantities because of the large density ! gradients near the nucleus. tasks 0 110 : isomer shift and hyperfine field 115 : electric field gradient ! uncomment the following lines to enable GGA (PBE) !xctype ! 20 ! enable calculation of the dipole magnetic field tbdip .true. ! enable calculation of the current density (i.e. orbital) contribution to the ! dipole field tjr .true. ! enable spin-orbit coupling spinorb .true. ! switch on core polarisation for hyperfine field spincore .true. ! lmaxi should be at least 2 for the EFG calculation lmaxi 2 ! external field for breaking spin symmetry bfieldc 0.0 0.0 0.001 ! very large number of empty states required for hyperfine field nempty 80 ! conduction local-orbitals required lorbcnd .true. ! large number of k-points required ngridk 14 14 14 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.3448 sppath '../../../species/' atoms 1 : nspecies 'Co.in' : spfname 1 : natoms; atposl, bfcmt below 0.0 0.0 0.0 elk-10.4.5/examples/Mossbauer/PaxHeaders/NiF20000644000000000000000000000013014760372377015707 xustar0029 mtime=1740764415.62536594 30 atime=1740764415.622365925 29 ctime=1740764415.62536594 elk-10.4.5/examples/Mossbauer/NiF2/0000755002504400250440000000000014760372377020510 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Mossbauer/NiF2/PaxHeaders/MOSSBAUER.OUT0000644000000000000000000000013214760372377017717 xustar0030 mtime=1740764415.624365935 30 atime=1740764415.624365935 30 ctime=1740764415.624365935 elk-10.4.5/examples/Mossbauer/NiF2/MOSSBAUER.OUT0000644002504400250440000001013714760372377022443 0ustar00dewhurstdewhurst00000000000000 Species : 1 (Ni), atom : 1 approximate nuclear radius : 0.7325707712E-04 number of mesh points to nuclear radius : 170 density at nuclear center : 27065.61626 density at nuclear surface : 19469.68536 average contact charge density : 21799.30518 contact magnetic moment (mu_B) : 0.3556682277 -0.3250408784E-02 -0.5961585217E-04 contact field : 0.7942691198E-04 -0.7258729125E-06 -0.1331325846E-07 tesla : 18.66943519 -0.1706177033 -0.3129304790E-02 spin and orbital dipole field : -0.6038677809E-05 0.1166101164E-05 0.6342070908E-08 tesla : -1.419401827 0.2740941271 0.1490714908E-02 Species : 1 (Ni), atom : 2 approximate nuclear radius : 0.7325707712E-04 number of mesh points to nuclear radius : 170 density at nuclear center : 27065.62041 density at nuclear surface : 19469.68809 average contact charge density : 21799.30825 contact magnetic moment (mu_B) : 0.3560239771 -0.3179352632E-02 0.3878445782E-04 contact field : 0.7950635701E-04 -0.7100048359E-06 0.8661245165E-08 tesla : 18.68810889 -0.1668878840 0.2035840892E-02 spin and orbital dipole field : -0.6143126486E-05 -0.5623083484E-06 -0.2821446664E-06 tesla : -1.443952673 -0.1321715651 -0.6631859950E-01 Species : 2 (F), atom : 1 approximate nuclear radius : 0.5278478738E-04 number of mesh points to nuclear radius : 89 density at nuclear center : 469.6748179 density at nuclear surface : 458.0181065 average contact charge density : 518.3705591 contact magnetic moment (mu_B) : -0.2076757064 0.1757535181E-02 -0.5037678888E-04 contact field : -0.4637760353E-04 0.3924882270E-06 -0.1125001466E-07 tesla : -10.90113718 0.9225504727E-01 -0.2644335709E-02 spin and orbital dipole field : -0.3840346331E-04 -0.1592687822E-04 -0.2577673716E-07 tesla : -9.026801516 -3.743640704 -0.6058867353E-02 Species : 2 (F), atom : 2 approximate nuclear radius : 0.5278478738E-04 number of mesh points to nuclear radius : 89 density at nuclear center : 469.6746466 density at nuclear surface : 458.0179388 average contact charge density : 518.3703693 contact magnetic moment (mu_B) : -0.2078531243 0.1740868591E-02 -0.1670018648E-04 contact field : -0.4641722404E-04 0.3887662872E-06 -0.3729442605E-08 tesla : -10.91045005 0.9138019878E-01 -0.8766120359E-03 spin and orbital dipole field : -0.3847659363E-04 0.1653003236E-04 -0.5230842188E-08 tesla : -9.043990926 3.885413145 -0.1229518646E-02 Species : 2 (F), atom : 3 approximate nuclear radius : 0.5278478738E-04 number of mesh points to nuclear radius : 89 density at nuclear center : 469.6748179 density at nuclear surface : 458.0181065 average contact charge density : 518.3705591 contact magnetic moment (mu_B) : -0.2076757064 0.1757535181E-02 -0.5037678888E-04 contact field : -0.4637760353E-04 0.3924882270E-06 -0.1125001466E-07 tesla : -10.90113718 0.9225504727E-01 -0.2644335709E-02 spin and orbital dipole field : -0.3840346331E-04 -0.1592687822E-04 -0.2577673716E-07 tesla : -9.026801516 -3.743640704 -0.6058867353E-02 Species : 2 (F), atom : 4 approximate nuclear radius : 0.5278478738E-04 number of mesh points to nuclear radius : 89 density at nuclear center : 469.6746466 density at nuclear surface : 458.0179388 average contact charge density : 518.3703693 contact magnetic moment (mu_B) : -0.2078531243 0.1740868591E-02 -0.1670018648E-04 contact field : -0.4641722404E-04 0.3887662872E-06 -0.3729442605E-08 tesla : -10.91045005 0.9138019878E-01 -0.8766120359E-03 spin and orbital dipole field : -0.3847659363E-04 0.1653003236E-04 -0.5230842188E-08 tesla : -9.043990926 3.885413145 -0.1229518646E-02 Note that the contact term is implicitly included in the spin dipole field but may not match exactly with the directly calculated value. elk-10.4.5/examples/Mossbauer/NiF2/PaxHeaders/elk.in0000644000000000000000000000012714760372377017075 xustar0029 mtime=1740764415.62536594 29 atime=1740764415.62536594 29 ctime=1740764415.62536594 elk-10.4.5/examples/Mossbauer/NiF2/elk.in0000644002504400250440000000403114760372377021611 0ustar00dewhurstdewhurst00000000000000 ! Calculating the zero field resonance frequencies for NiF2. ! The ground state is antiferromagnetic with moments in the a-b plane. ! Nonetheless, the experimentally measured hyperfine field originates from ! domain walls, as explained in R. G. Shulman, Journal of Applied Physics 32, ! S126 (1961). ! The zero field estimate are ~0.7 T and ~1.3 T in good agreement with the ! results provided by this example. ! Example by Pietro Bonfa. tasks 0 ! ground-state calculation 110 ! determine the magnetic hyperfine field lmaxi 2 rgkmax 5.5 gmaxvr 16.0 ! enable calculation of the dipole field tbdip .true. ! enable calculation of the current density (i.e. orbital) contribution to the ! dipole field tjr .true. ! enable spin-orbit coupling spinorb .true. ! switch on core polarisation for hyperfine field spincore .true. sppath '../../../species/' ! external field for breaking spin symmetry bfieldc 0.01 0.0 0.0 reducebf 0.75 ! very large number of empty states required for hyperfine field nempty 40 ! enable conduction local-orbitals lorbcnd .true. ! large number of k-points required ngridk 6 6 6 avec 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.6619957537 scale 8.9006099310 atoms 2 : nspecies 'Ni.in' : spfname 2 0.000000000000000 0.000000000000000 0.000000000000000 0.00100000 0.00100000 0.00000000 0.500000000000000 0.500000000000000 0.500000000000000 -0.00100000 -0.00100000 0.00000000 'F.in' : spfname 4 0.303300000000000 0.303300000000000 0.000000000000000 0.00000000 0.00000000 0.00000000 0.196700000000000 0.803300000000000 0.500000000000000 0.00000000 0.00000000 0.00000000 0.696700000000000 0.696700000000000 0.000000000000000 0.00000000 0.00000000 0.00000000 0.803300000000000 0.196700000000000 0.500000000000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/PaxHeaders/TDDFT-optics0000644000000000000000000000013214760372377015357 xustar0030 mtime=1740764415.653366085 30 atime=1740764415.626365945 30 ctime=1740764415.653366085 elk-10.4.5/examples/TDDFT-optics/0000755002504400250440000000000014760372377020156 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/PaxHeaders/Ar-bootstrap-single0000644000000000000000000000013114760372377021212 xustar0030 mtime=1740764415.629365961 29 atime=1740764415.62736595 30 ctime=1740764415.629365961 elk-10.4.5/examples/TDDFT-optics/Ar-bootstrap-single/0000755002504400250440000000000014760372377024012 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/Ar-bootstrap-single/PaxHeaders/Ar_expt_eV.dat0000644000000000000000000000013214760372377024016 xustar0030 mtime=1740764415.629365961 30 atime=1740764415.629365961 30 ctime=1740764415.629365961 elk-10.4.5/examples/TDDFT-optics/Ar-bootstrap-single/Ar_expt_eV.dat0000644002504400250440000000645114760372377026546 0ustar00dewhurstdewhurst00000000000000#Phys. Rev. B 76 161103(R) (2007) 11.6284 0.0621413 11.6956 0.198027 11.7548 0.412014 11.7982 0.723684 11.8416 1.05486 11.885 1.48357 11.9165 1.81486 11.9283 2.10733 11.9401 2.32178 11.9559 2.49718 11.9637 2.88722 11.9754 3.23821 11.9793 3.62829 11.9831 4.01837 11.9832 3.82331 11.9869 4.54499 11.9944 6.22242 11.9945 6.02736 11.9946 5.63724 11.9981 7.39274 11.9982 7.00262 11.9982 6.80756 11.9983 6.6125 12.0017 8.56305 12.0017 8.36799 12.0018 8.17293 12.0019 7.97788 12.002 7.58776 12.0053 9.92843 12.0054 9.53831 12.0054 9.34325 12.0055 9.14819 12.0056 8.75807 12.009 10.7086 12.0091 10.5136 12.0092 10.1234 12.0128 11.5864 12.0129 10.9036 12.0166 11.9764 12.0167 11.7814 12.0205 12.3665 12.0243 12.9516 12.0243 12.7566 12.0244 12.5615 12.0281 13.3417 12.0282 13.1467 12.032 13.7318 12.0357 14.473 12.0358 14.1219 12.0359 13.9268 12.0438 13.7902 12.0479 13.4001 12.0479 13.205 12.0519 13.0099 12.052 12.8148 12.0522 11.9956 12.056 12.4247 12.0643 11.0592 12.0683 10.669 12.0684 10.474 12.0685 10.0839 12.0725 9.88876 12.0726 9.49864 12.0726 9.30358 12.0767 9.10849 12.0769 8.23072 12.085 7.56744 12.089 7.17729 12.0891 6.98223 12.0931 6.59207 12.0932 6.39701 12.0972 6.00685 12.1054 5.10951 12.1094 4.91441 12.1134 4.52425 12.1174 4.32915 12.1255 3.7439 12.1295 3.5488 12.1335 3.3537 12.1375 3.15861 12.1415 2.96351 12.1495 2.49529 12.157 4.17272 12.1571 3.97766 12.1608 4.95292 12.1608 4.75786 12.1609 4.5628 12.1645 5.73312 12.1645 5.53806 12.1646 5.343 12.1647 5.14794 12.1682 6.51331 12.1683 6.31825 12.1684 5.92814 12.1719 7.48857 12.172 7.29351 12.1721 6.90339 12.1721 6.70833 12.1757 8.26877 12.1758 7.87865 12.1758 7.68359 12.1794 9.04897 12.1795 8.85391 12.1796 8.46379 12.1831 9.98521 12.1833 9.43904 12.1868 11.2726 12.1869 10.8239 12.1945 11.7796 12.1946 11.5846 12.1984 12.1697 12.2022 12.5598 12.2023 12.3647 12.2059 13.4375 12.2141 12.6767 12.2181 12.2866 12.2182 12.0915 12.2222 11.7013 12.2264 10.7455 12.2345 10.2578 12.2385 10.0627 12.2425 9.67254 12.2427 8.83378 12.2466 9.22386 12.2546 8.77515 12.2547 8.44355 12.2587 8.24845 12.2628 7.8583 12.2628 7.66324 12.2668 7.46814 12.2708 7.27304 12.2709 7.07798 12.2749 6.88288 12.275 6.43425 12.283 6.1806 12.287 5.9855 12.291 5.59534 12.2911 5.40028 12.2951 5.20518 12.2952 4.67853 12.3191 3.85905 12.339 3.44923 12.3588 3.29299 12.4103 2.98039 12.4262 2.74617 12.45 2.23878 12.4699 1.90699 12.4937 1.51664 12.5214 1.22378 12.5373 0.892029 12.5611 0.755256 12.573 0.540576 12.6007 0.403764 12.6402 0.286344 12.6679 0.149532 12.7035 0.0711618 12.7668 0.0510392 12.8142 0.1286 12.8497 0.245289 12.8932 0.322888 12.9248 0.400603 12.9722 0.49767 13.0078 0.575347 13.0591 0.594352 13.1145 0.593812 13.1896 0.59308 13.2409 0.63159 13.2805 0.611699 13.32 0.708843 13.3634 0.805948 13.4148 0.961494 13.4582 1.07811 13.4819 1.35096 13.4976 1.76043 13.5093 2.03339 13.5211 2.4234 13.5289 2.6769 13.5685 2.44244 13.5884 2.14966 13.6043 1.72037 13.6281 1.2325 13.6598 0.998116 13.6796 0.744347 13.7034 0.705104 13.7231 0.997499 13.7507 1.25081 13.7664 1.42621 13.802 1.26981 13.8219 1.03555 13.8298 0.859917 13.8575 0.742612 13.901 0.878729 13.9128 1.07367 13.9325 1.21002 13.9523 1.09279 13.976 0.917009 14.0077 0.858183 14.0393 0.994416 14.0748 1.07209 14.0867 1.11099 14.1183 1.11068 14.1459 1.16893 14.1776 1.1101 14.1973 1.0709 14.2487 1.0704 14.3199 1.14773 14.3673 1.10825 14.4345 1.1076 14.474 1.10721 elk-10.4.5/examples/TDDFT-optics/Ar-bootstrap-single/PaxHeaders/elk.in0000644000000000000000000000013214760372377022373 xustar0030 mtime=1740764415.630365966 30 atime=1740764415.630365966 30 ctime=1740764415.630365966 elk-10.4.5/examples/TDDFT-optics/Ar-bootstrap-single/elk.in0000644002504400250440000000143114760372377025114 0ustar00dewhurstdewhurst00000000000000 ! This example produces the dielectric function of solid argon using a single ! iteration of the bootstrap kernel [Phys. Rev. Lett. 107, 186401]. This ! approximation works particularly well for calculating excitonic binding ! energies. ! A file with experimental data in units of eV is included in this directory. tasks 0 120 320 scissor 0.22 swidth 0.005 ! bootstrap kernal with single iteration fxctype 211 gmaxrf 0.0 wplot 6000 100 2 0.0 1.0 nempty 10 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 10.030 sppath '../../../species/' atoms 1 : nspecies 'Ar.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 ngridk 8 8 8 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/LiF-bootstrap-single0000644000000000000000000000013214760372377021323 xustar0030 mtime=1740764415.632365976 30 atime=1740764415.631365971 30 ctime=1740764415.632365976 elk-10.4.5/examples/TDDFT-optics/LiF-bootstrap-single/0000755002504400250440000000000014760372377024122 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/LiF-bootstrap-single/PaxHeaders/elk.in0000644000000000000000000000013214760372377022503 xustar0030 mtime=1740764415.633365982 30 atime=1740764415.632365976 30 ctime=1740764415.633365982 elk-10.4.5/examples/TDDFT-optics/LiF-bootstrap-single/elk.in0000644002504400250440000000121614760372377025225 0ustar00dewhurstdewhurst00000000000000 ! Optical response of LiF with the single iteration bootstrap kernel. tasks 0 120 320 ! single iteration bootstrap fxctype 211 scissor 0.1916 swidth 0.008 ! LFE are included gmaxrpa 2.0 lradstp 2 nempty 10 wplot 8000 100 0 0.0 1.0 avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 8 8 8 vkloff 0.625 0.5 0.25 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/Ni-MOKE0000644000000000000000000000013214760372377016456 xustar0030 mtime=1740764415.634365987 30 atime=1740764415.633365982 30 ctime=1740764415.634365987 elk-10.4.5/examples/TDDFT-optics/Ni-MOKE/0000755002504400250440000000000014760372377021255 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/Ni-MOKE/PaxHeaders/elk.in0000644000000000000000000000013214760372377017636 xustar0030 mtime=1740764415.635365992 30 atime=1740764415.635365992 30 ctime=1740764415.635365992 elk-10.4.5/examples/TDDFT-optics/Ni-MOKE/elk.in0000644002504400250440000000157514760372377022370 0ustar00dewhurstdewhurst00000000000000 ! Magneto-optical Kerr effect (MOKE) for ferromagnetic nickel. tasks 0 : ground-state run 120 : generate the momentum matrix elements ! The relaxation time is taken to be 1/swidth. This can be increased *after* the ! ground-state run in order to produce a smoother optical response. Making this ! too large during the ground-state run will supress the moment. ! Uncomment the following lines to generate the Kerr angle: !swidth ! 0.01 !tasks ! 122 ngridk 32 32 32 spinpol .true. ! spin-orbit coupling is required for MOKE spinorb .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/TDDFT-optics/PaxHeaders/Ge0000644000000000000000000000013214760372377015712 xustar0030 mtime=1740764415.637366002 30 atime=1740764415.636365997 30 ctime=1740764415.637366002 elk-10.4.5/examples/TDDFT-optics/Ge/0000755002504400250440000000000014760372377020511 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/Ge/PaxHeaders/elk.in0000644000000000000000000000013214760372377017072 xustar0030 mtime=1740764415.637366002 30 atime=1740764415.637366002 30 ctime=1740764415.637366002 elk-10.4.5/examples/TDDFT-optics/Ge/elk.in0000644002504400250440000000141114760372377021611 0ustar00dewhurstdewhurst00000000000000 ! High quality density of states, band structure and linear optical tensor of ! germanium with spin-orbit coupling (Andrew Chizmeshya) tasks 0 10 20 120 121 spinorb .true. xctype 3 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 5.3451 nempty 20 wplot 1000 150 0 -0.5 2.0 lmaxapw 10 lmaxo 8 gmaxvr 12.0 sppath '../../../species/' atoms 1 : nspecies 'Ge.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 10 10 10 vkloff 0.25 0.25 0.75 plot1d 3 200 : nvp1d, npp1d 0.5 0.0 1.0 : vlvp1d 0.0 0.0 1.0 0.5 0.5 1.0 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/LiF-bootstrap0000644000000000000000000000013214760372377020044 xustar0030 mtime=1740764415.639366013 30 atime=1740764415.638366008 30 ctime=1740764415.639366013 elk-10.4.5/examples/TDDFT-optics/LiF-bootstrap/0000755002504400250440000000000014760372377022643 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/LiF-bootstrap/PaxHeaders/elk.in0000644000000000000000000000013214760372377021224 xustar0030 mtime=1740764415.639366013 30 atime=1740764415.639366013 30 ctime=1740764415.639366013 elk-10.4.5/examples/TDDFT-optics/LiF-bootstrap/elk.in0000644002504400250440000000251714760372377023753 0ustar00dewhurstdewhurst00000000000000 ! Time-dependent density functional theory (TDDFT) optical spectrum of lithium ! fluoride. This material has a prominent excitonic peak, which is absent in the ! usual RPA dielectric function. The 'bootstrap' TDDFT kernel is used, see: ! arXiv:1107.0199v1 [cond-mat.mtrl-sci] ! The scissor shift is taken to be the difference between the experimental gap, ! 14.2 eV [Phys. Rev. B 13, 5530 (1976)], and the LDA gap, 8.97 eV. tasks 0 ! ground-state calculation 120 ! compute momentum matrix elements 121 ! compute RPA dielectric function with no local field contributions 320 ! compute TDDFT dielectric function with local field contributions ! scissor shift scissor 0.192 xctype 3 ! bootstrap kernel fxctype 210 ! smearing width swidth 0.01 ! G-vector cut-off of exchange-correlation kernel and response function gmaxrf 0.0 nempty 8 lradstp 2 wplot 800 100 0 : nwplot, ngrkf, nswplot 0.0 1.5 : wplot avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 8 8 8 vkloff 0.25 0.5 0.625 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/TiO20000644000000000000000000000013214760372377016134 xustar0030 mtime=1740764415.641366023 30 atime=1740764415.640366018 30 ctime=1740764415.641366023 elk-10.4.5/examples/TDDFT-optics/TiO2/0000755002504400250440000000000014760372377020733 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/TiO2/PaxHeaders/elk.in0000644000000000000000000000013214760372377017314 xustar0030 mtime=1740764415.642366028 30 atime=1740764415.641366023 30 ctime=1740764415.642366028 elk-10.4.5/examples/TDDFT-optics/TiO2/elk.in0000644002504400250440000000127314760372377022041 0ustar00dewhurstdewhurst00000000000000 ! Linear optical spectrum of titanium dioxide. The inverse lifetime is ! determined by swidth. Note that many more k-points are required for good ! convergence of the optical spectrum. tasks 0 120 121 swidth 0.005 ! use Broyden mixing for fast convergence mixtype 3 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.6441 scale 8.6806 sppath '../../../species/' atoms 2 : nspecies 'Ti.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.5 0.5 0.5 'O.in' 4 0.3048 0.3048 0.0 0.6952 0.6952 0.0 0.1952 0.8048 0.5 0.8048 0.1952 0.5 ngridk 4 4 4 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/LiF-LRC0000644000000000000000000000013214760372377016447 xustar0030 mtime=1740764415.643366033 30 atime=1740764415.642366028 30 ctime=1740764415.643366033 elk-10.4.5/examples/TDDFT-optics/LiF-LRC/0000755002504400250440000000000014760372377021246 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/LiF-LRC/PaxHeaders/elk.in0000644000000000000000000000013214760372377017627 xustar0030 mtime=1740764415.644366039 30 atime=1740764415.644366039 30 ctime=1740764415.644366039 elk-10.4.5/examples/TDDFT-optics/LiF-LRC/elk.in0000644002504400250440000000242714760372377022356 0ustar00dewhurstdewhurst00000000000000 ! Time-dependent density functional theory (TDDFT) optical spectrum of lithium ! fluoride. This material has a prominent excitonic peak, which is absent in the ! usual RPA dielectric function. The TDDFT kernel fxc is described in ! Phys. Rev. B 69, p155112 (2004) as the 'long-range contribution' and requires ! a material-dependent parameter alpha. tasks 0 ! ground-state calculation 120 ! compute momentum matrix elements 121 ! compute RPA dielectric function with no local field contributions 320 ! compute TDDFT dielectric function with local field contributions ! long-range contribution kernel fxctype 200 ! parameter alpha for long-range contribution kernel fxclrc 5.5 ! G-vector cut-off of exchange-correlation kernel and response function gmaxrf 1.0 swidth 0.01 nempty 8 lradstp 2 wplot 800 100 0 : nwplot, ngrkf, nswplot 0.0 1.5 : wplot avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 4 4 4 vkloff 0.25 0.5 0.625 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/LiF0000644000000000000000000000013214760372377016031 xustar0030 mtime=1740764415.645366044 30 atime=1740764415.645366044 30 ctime=1740764415.645366044 elk-10.4.5/examples/TDDFT-optics/LiF/0000755002504400250440000000000014760372377020630 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/LiF/PaxHeaders/elk.in0000644000000000000000000000013214760372377017211 xustar0030 mtime=1740764415.646366049 30 atime=1740764415.646366049 30 ctime=1740764415.646366049 elk-10.4.5/examples/TDDFT-optics/LiF/elk.in0000644002504400250440000000112214760372377021727 0ustar00dewhurstdewhurst00000000000000 ! Linear optical spectrum of lithium fluoride. tasks 0 120 121 ! the inverse lifetime is determined by swidth swidth 0.01 nempty 10 lradstp 2 wplot 400 100 0 : nwplot, ngrkf, nswplot 0.0 1.5 : wplot avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 10 10 10 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/diamond-ALDA0000644000000000000000000000013214760372377017471 xustar0030 mtime=1740764415.648366059 30 atime=1740764415.647366054 30 ctime=1740764415.648366059 elk-10.4.5/examples/TDDFT-optics/diamond-ALDA/0000755002504400250440000000000014760372377022270 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/diamond-ALDA/PaxHeaders/elk.in0000644000000000000000000000013214760372377020651 xustar0030 mtime=1740764415.648366059 30 atime=1740764415.648366059 30 ctime=1740764415.648366059 elk-10.4.5/examples/TDDFT-optics/diamond-ALDA/elk.in0000644002504400250440000000117414760372377023376 0ustar00dewhurstdewhurst00000000000000 ! Dielectric function of diamond calculated at finite q-vector using ALDA. tasks 0 120 320 ! q-vector in lattice coordinates vecql 0.5 0.5 0.5 xctype 3 fxctype 3 ! G-vector cut-off for the RPA and ALDA response function gmaxrf 3.0 nempty 10 swidth 0.01 wplot 500 100 1 0.0 1.5 avec 3.3637 3.3637 0.0 3.3637 0.0 3.3637 0.0 3.3637 3.3637 sppath '../../../species/' atoms 1 : nspecies 'C.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 8 8 8 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/Al0000644000000000000000000000013014760372377015711 xustar0029 mtime=1740764415.65036607 30 atime=1740764415.649366065 29 ctime=1740764415.65036607 elk-10.4.5/examples/TDDFT-optics/Al/0000755002504400250440000000000014760372377020512 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/Al/PaxHeaders/elk.in0000644000000000000000000000013114760372377017072 xustar0030 mtime=1740764415.651366075 29 atime=1740764415.65036607 30 ctime=1740764415.651366075 elk-10.4.5/examples/TDDFT-optics/Al/elk.in0000644002504400250440000000130414760372377021613 0ustar00dewhurstdewhurst00000000000000 ! Linear optical response of aluminium including intra-band contributions. ! The plasma frequency is also determined and written to PLASMA.OUT. tasks 0 120 121 ! include intra-band excitations intraband .true. swidth 0.01 ! dense k-point set required ngridk 24 24 24 ! larger number of empty states required nempty 8 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 ! lattice constant at room temperature scale 3.8267 ! this is the relative path to the species files sppath '../../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/LiF-RBO0000644000000000000000000000013014760372377016447 xustar0029 mtime=1740764415.65236608 30 atime=1740764415.651366075 29 ctime=1740764415.65236608 elk-10.4.5/examples/TDDFT-optics/LiF-RBO/0000755002504400250440000000000014760372377021250 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/LiF-RBO/PaxHeaders/elk.in0000644000000000000000000000013114760372377017630 xustar0030 mtime=1740764415.653366085 29 atime=1740764415.65236608 30 ctime=1740764415.653366085 elk-10.4.5/examples/TDDFT-optics/LiF-RBO/elk.in0000644002504400250440000000201214760372377022346 0ustar00dewhurstdewhurst00000000000000 ! Example for the revised bootstrap kernel (RBO) of S. Rigamonti, et al., ! Phys. Rev. Lett. 114, 146402. tasks 0 ! ground-state calculation 120 ! compute momentum matrix elements 121 ! compute RPA dielectric function with no local field contributions 320 ! compute TDDFT dielectric function with local field contributions ! scissor shift scissor 0.192 xctype 3 ! RBO kernel fxctype 212 ! smearing width swidth 0.01 ! G-vector cut-off of exchange-correlation kernel and response function gmaxrf 0.0 nempty 8 lradstp 2 wplot 800 100 0 : nwplot, ngrkf, nswplot 0.0 1.5 : wplot avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 8 8 8 vkloff 0.25 0.5 0.625 elk-10.4.5/examples/TDDFT-optics/PaxHeaders/Ne-RBO0000644000000000000000000000013214760372377016341 xustar0030 mtime=1740764415.656366101 30 atime=1740764415.653366085 30 ctime=1740764415.656366101 elk-10.4.5/examples/TDDFT-optics/Ne-RBO/0000755002504400250440000000000014760372377021140 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-optics/Ne-RBO/PaxHeaders/Ne_expt_eV.dat0000644000000000000000000000013214760372377021144 xustar0030 mtime=1740764415.655366096 30 atime=1740764415.655366096 30 ctime=1740764415.655366096 elk-10.4.5/examples/TDDFT-optics/Ne-RBO/Ne_expt_eV.dat0000644002504400250440000000153414760372377023671 0ustar00dewhurstdewhurst00000000000000#Phys. Rev. B 72 035127 (2005) 16.7861 0.308771 16.8999 0.402363 17.0137 0.464459 17.0863 0.621367 17.1279 0.747024 17.1799 0.904096 17.2318 1.04542 17.2631 1.2184 17.3047 1.3913 17.3154 1.56445 17.3366 1.87924 17.3369 2.05247 17.3478 2.41458 17.3587 2.72946 17.3694 2.9341 17.3697 3.09158 17.3806 3.4222 17.3809 3.59543 17.3812 3.7844 17.3815 3.95763 17.3924 4.2725 17.3927 4.46147 17.3929 4.60321 17.4036 4.80785 17.4039 4.96532 17.4042 5.1543 17.4045 5.32752 17.4158 5.86287 17.478 5.98836 17.4877 5.62608 17.5179 5.12191 17.5279 4.9486 17.5482 4.74371 17.5787 4.46001 17.5884 4.08198 17.597 3.07404 17.6059 2.22358 17.6154 1.75106 17.6653 0.679801 17.7264 0.159635 17.7882 0.0489118 18.0156 0.0628692 18.2223 0.0612415 18.4704 0.0750361 18.7909 0.104009 19.1424 0.164233 19.2354 0.163501 19.4628 0.16171 19.5662 0.176644 19.804 0.206268 20.1245 0.282484 elk-10.4.5/examples/TDDFT-optics/Ne-RBO/PaxHeaders/elk.in0000644000000000000000000000013214760372377017521 xustar0030 mtime=1740764415.656366101 30 atime=1740764415.656366101 30 ctime=1740764415.656366101 elk-10.4.5/examples/TDDFT-optics/Ne-RBO/elk.in0000644002504400250440000000120314760372377022237 0ustar00dewhurstdewhurst00000000000000 ! Example for the revised bootstrap kernel (RBO) of S. Rigamonti, et al., ! Phys. Rev. Lett. 114, 146402. tasks 0 120 320 scissor 0.360 lradstp 2 ! local field effects (LFE) not included gmaxrpa 0.0 swidth 0.005 ! RBO kernel fxctype 212 wplot 5000 100 1 0.0 1.1 nempty 20 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 8.440 sppath '../../../species/' atoms 1 : nspecies 'Ne.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 ngridk 10 10 10 vkloff 0.625 0.5 0.25 elk-10.4.5/examples/PaxHeaders/fractional-species0000644000000000000000000000013214760372377016766 xustar0030 mtime=1740764415.658366111 30 atime=1740764415.657366106 30 ctime=1740764415.658366111 elk-10.4.5/examples/fractional-species/0000755002504400250440000000000014760372377021565 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/fractional-species/PaxHeaders/elk.in0000644000000000000000000000013214760372377020146 xustar0030 mtime=1740764415.659366117 30 atime=1740764415.658366111 30 ctime=1740764415.659366117 elk-10.4.5/examples/fractional-species/elk.in0000644002504400250440000000154114760372377022671 0ustar00dewhurstdewhurst00000000000000 ! In this example the code generates a fractional atomic species file called ! 'A.in' which is then used in a ground-state calculation to find the moment. ! This allows for easy use of the virtual crystal approximation (VCA). tasks 0 ! generate a fractional atomic species charge -26.2 and write to the file 'A.in' fspecies -26.2 'A' spinpol .true. ! small magnetic field in the z-direction bfieldc 0.0 0.0 0.01 ! fairly large number of empty states required for magnetic cases nempty 8 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 ! Now use the file 'A.in' in the atoms block atoms 1 : nspecies 'A.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/PaxHeaders/magnetism0000644000000000000000000000013214760372377015177 xustar0030 mtime=1740764415.689366272 30 atime=1740764415.659366117 30 ctime=1740764415.689366272 elk-10.4.5/examples/magnetism/0000755002504400250440000000000014760372377017776 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/PaxHeaders/CrSb-altermagnet0000644000000000000000000000013214760372377020331 xustar0030 mtime=1740764415.661366127 30 atime=1740764415.660366122 30 ctime=1740764415.661366127 elk-10.4.5/examples/magnetism/CrSb-altermagnet/0000755002504400250440000000000014760372377023130 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/CrSb-altermagnet/PaxHeaders/elk.in0000644000000000000000000000013214760372377021511 xustar0030 mtime=1740764415.662366132 30 atime=1740764415.662366132 30 ctime=1740764415.662366132 elk-10.4.5/examples/magnetism/CrSb-altermagnet/elk.in0000644002504400250440000000333614760372377024240 0ustar00dewhurstdewhurst00000000000000 ! Altermagnetism in CrSb. ! Example thanks to Wenhan Chen. tasks 0 ! ground-state 20 ! band structure plot 102 ! Fermi surface plot using XCrySDen xctype 21 0 0 tempk 300.0 nempty 8 ngridk 24 24 16 plot3d 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 32 32 24 reducebf 0.7 spinorb .false. spinpol .true. plot1d 11 200 0.00 0.00 0.00 ! G 0.00 0.50 0.00 ! M 0.333333333333333 0.666666666666667 0.0 ! K 0.00 0.00 0.00 ! G 0.00 0.00 0.50 ! A 0.00 0.50 0.50 ! L 0.333333333333333 0.666666666666667 0.500 ! H 0.00 0.00 0.50 ! A 0.00 -0.50 0.50 ! L 0.00 0.00 0.00 ! G 0.00 0.50 0.50 ! L sppath '../../../species/' avec 3.893780680 6.744225971 0.000000000 7.787561360 0.000000000 0.000000000 0.000000000 0.000000000 10.33113270 atoms 2 : nspecies 'Cr.in' : spfname 2 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00100000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.00100000 'Sb.in' : spfname 2 : natoms; atposl, bfcmt below 0.33333333 0.33333333 0.25000000 0.00000000 0.00000000 0.00000000 0.66666667 0.66666667 0.75000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/magnetism/PaxHeaders/Fe-FSM-MT-AFM0000644000000000000000000000013214760372377017073 xustar0030 mtime=1740764415.664366143 30 atime=1740764415.663366137 30 ctime=1740764415.664366143 elk-10.4.5/examples/magnetism/Fe-FSM-MT-AFM/0000755002504400250440000000000014760372377021672 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe-FSM-MT-AFM/PaxHeaders/elk.in0000644000000000000000000000013214760372377020253 xustar0030 mtime=1740764415.665366148 30 atime=1740764415.664366143 30 ctime=1740764415.665366148 elk-10.4.5/examples/magnetism/Fe-FSM-MT-AFM/elk.in0000644002504400250440000000213414760372377022775 0ustar00dewhurstdewhurst00000000000000 ! Antiferromagnetic bcc iron example with fixed spin moment in muffin-tin. ! Rememeber to put a small magnetic fields on atoms with same symmetry as ! fixed moment. This in order to correctly symmetrize the magnetization. ! Run by Fredrik Bultmark, Francesco Cricchio, Lars Nordstrom. tasks 0 ! antiferromagnetic local fixed spin moment calculation fsmtype 2 mommtfix 1 1 0.0 0.0 1.0 : is, ia, mommtfix 1 2 0.0 0.0 -1.0 : is, ia, mommtfix ! FSM step length: reduce to improve convergence taufsm 0.01 lmaxapw 10 ! fairly large number of empty states required for magnetic cases nempty 8 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale 6.6 sppath '../../../species/' ! note small magnetic fields on atoms with same symmetry as fixed moment atoms 1 : nspecies 'Fe.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.001 : atposl, bfcmt 0.5 0.5 0.5 0.0 0.0 -0.001 ! this k-point set is too small for calculation of accurate moments ngridk 4 4 4 elk-10.4.5/examples/magnetism/PaxHeaders/Fe-spiral0000644000000000000000000000013214760372377017021 xustar0030 mtime=1740764415.666366153 30 atime=1740764415.665366148 30 ctime=1740764415.666366153 elk-10.4.5/examples/magnetism/Fe-spiral/0000755002504400250440000000000014760372377021620 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe-spiral/PaxHeaders/elk.in0000644000000000000000000000013214760372377020201 xustar0030 mtime=1740764415.667366158 30 atime=1740764415.667366158 30 ctime=1740764415.667366158 elk-10.4.5/examples/magnetism/Fe-spiral/elk.in0000644002504400250440000000134614760372377022727 0ustar00dewhurstdewhurst00000000000000 ! Spin-spiral state of γ-Fe. Care should be taken to ensure that the calculation ! is fully converged. tasks 0 spinsprl .true. ! spin-spiral q-vector in lattice coordinates vqlss 0.1 0.1 0.0 ! fairly large large cut-off required rgkmax 8.5 gmaxvr 14.0 nempty 8 ! spiral magnetic field along q with perpendicular component only bfieldc 0.05 0.0 0.0 ! tight convergence required epspot 1.e-7 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.375 sppath '../../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 elk-10.4.5/examples/magnetism/PaxHeaders/Cr-mono0000644000000000000000000000013214760372377016511 xustar0030 mtime=1740764415.671366179 30 atime=1740764415.668366163 30 ctime=1740764415.671366179 elk-10.4.5/examples/magnetism/Cr-mono/0000755002504400250440000000000014760372377021310 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Cr-mono/PaxHeaders/elk.in0000644000000000000000000000013214760372377017671 xustar0030 mtime=1740764415.669366168 30 atime=1740764415.669366168 30 ctime=1740764415.669366168 elk-10.4.5/examples/magnetism/Cr-mono/elk.in0000644002504400250440000000236314760372377022417 0ustar00dewhurstdewhurst00000000000000 ! Unsupported monolayer of Cr with the symmetry and lattice constant of a ! monolayer on the Ag(111) surface (see Phys. Rev. B 69, 24415 (2004)), which ! exhibits a non-collinear Neel state. Small magnetic fields 120 degrees apart ! are applied to each of the three atoms. ! Try plotting the 2D magnetisation density in OpenDX (version 4.3.2) using the ! files provided. tasks 0 72 spinpol .true. ! note that the number of empty states should be large because non-collinear ! effects are obtained in the second-variational step nempty 8 avec 1.5 0.86602540378 0.0 1.5 -0.86602540378 0.0 0.0 0.0 1.0 scale1 5.50836 : 7.79/sqrt(2) scale2 5.50836 scale3 7.0 sppath '../../../species/' ! note that the magnetic fields are in Cartesian coordinates atoms 1 : nspecies 'Cr.in' : spfname 3 : natoms 0.0 0.0 0.0 0.0 0.1 0.0 : atposl, bfcmt 0.333333333333 0.333333333333 0.0 -0.086602540378 -0.05 0.0 0.666666666667 0.666666666667 0.0 0.086602540378 -0.05 0.0 ngridk 2 2 1 vkloff 0.5 0.5 0.0 plot2d 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 200 200 elk-10.4.5/examples/magnetism/Cr-mono/PaxHeaders/mag2d.general0000644000000000000000000000013214760372377021117 xustar0030 mtime=1740764415.670366174 30 atime=1740764415.670366174 30 ctime=1740764415.670366174 elk-10.4.5/examples/magnetism/Cr-mono/mag2d.general0000644002504400250440000000027314760372377023643 0ustar00dewhurstdewhurst00000000000000file = MAG2D.OUT grid = 200 x 200 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 2-vector, 3-vector type = float, float end elk-10.4.5/examples/magnetism/Cr-mono/PaxHeaders/mag2d.net0000644000000000000000000000013214760372377020270 xustar0030 mtime=1740764415.672366184 30 atime=1740764415.671366179 30 ctime=1740764415.672366184 elk-10.4.5/examples/magnetism/Cr-mono/mag2d.net0000644002504400250440000002211314760372377023011 0ustar00dewhurstdewhurst00000000000000// // time: Sat Jun 16 15:49:00 2007 // // version: 3.2.0 (format), 4.4.0 (DX) // // // MODULE main // workspace: width = 565, height = 623 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[1]: x = 47, y = 39, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "mag2d.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Sample[1]: x = 216, y = 66, inputs = 2, label = Sample // input[2]: defaulting = 0, visible = 1, type = 1, value = 2000 // main_Sample_1_out_1 = Sample( main_Import_1_out_1, main_Sample_1_in_2 ) [instance: 1, cache: 1]; // // node Compute[1]: x = 84, y = 147, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$0/mag($0)" // expression: value = a/mag(a) // name[2]: value = a // name[3]: value = b // main_Compute_1_out_1 = Compute( main_Compute_1_in_1, main_Sample_1_out_1, main_Compute_1_in_3 ) [instance: 1, cache: 1]; // // node AutoGlyph[1]: x = 44, y = 254, inputs = 7, label = AutoGlyph // input[2]: defaulting = 0, visible = 1, type = 32, value = "rocket2D" // input[3]: defaulting = 0, visible = 1, type = 5, value = 7.0 // input[4]: defaulting = 0, visible = 1, type = 5, value = 0.25 // input[5]: defaulting = 0, visible = 1, type = 5, value = 0.05 // main_AutoGlyph_1_out_1 = AutoGlyph( main_Compute_1_out_1, main_AutoGlyph_1_in_2, main_AutoGlyph_1_in_3, main_AutoGlyph_1_in_4, main_AutoGlyph_1_in_5, main_AutoGlyph_1_in_6, main_AutoGlyph_1_in_7 ) [instance: 1, cache: 1]; // // node Color[1]: x = 108, y = 341, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "black" // main_Color_1_out_1 = Color( main_AutoGlyph_1_out_1, main_Color_1_in_2, main_Color_1_in_3, main_Color_1_in_4, main_Color_1_in_5 ) [instance: 1, cache: 1]; // // node Compute[2]: x = 348, y = 66, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "mag($0)" // expression: value = mag(a) // name[2]: value = a // name[3]: value = b // main_Compute_2_out_1 = Compute( main_Compute_2_in_1, main_Import_1_out_1, main_Compute_2_in_3 ) [instance: 2, cache: 1]; // // node RubberSheet[1]: x = 467, y = 146, inputs = 4, label = RubberSheet // main_RubberSheet_1_out_1 = RubberSheet( main_Compute_2_out_1, main_RubberSheet_1_in_2, main_RubberSheet_1_in_3, main_RubberSheet_1_in_4 ) [instance: 1, cache: 1]; // // node Translate[1]: x = 283, y = 189, inputs = 2, label = Translate // input[2]: defaulting = 0, visible = 1, type = 8, value = [0 0 -3] // main_Translate_1_out_1 = Translate( main_RubberSheet_1_out_1, main_Translate_1_in_2 ) [instance: 1, cache: 1]; // // node Colormap[2]: x = 479, y = 260, inputs = 19, label = Colormap // input[1]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.66315789] [0.60691824 0.0] } // input[2]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[3]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[4]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[5]: defaulting = 0, visible = 0, type = 32, value = "Colormap_2" // input[7]: defaulting = 1, visible = 0, type = 5, value = 9.2432623e-05 // input[8]: defaulting = 1, visible = 0, type = 5, value = 0.9849546 // input[9]: defaulting = 1, visible = 0, type = 1, value = 20 // input[12]: defaulting = 0, visible = 0, type = 16777221, value = { 9.2432623e-05 0.9849546 } // input[17]: defaulting = 0, visible = 0, type = 5, value = 9.2432623e-05 // input[18]: defaulting = 0, visible = 0, type = 5, value = 0.9849546 // window: position = (0.2998,0.0000), size = 0.6348x0.5859 // main_Colormap_2_out_1[cache: 2], main_Colormap_2_out_2[cache: 2] = Colormap( main_Colormap_2_in_1, main_Colormap_2_in_2, main_Colormap_2_in_3, main_Colormap_2_in_4, main_Colormap_2_in_5, main_Translate_1_out_1, main_Colormap_2_in_7, main_Colormap_2_in_8, main_Colormap_2_in_9, main_Colormap_2_in_10, main_Colormap_2_in_11, main_Colormap_2_in_12, main_Colormap_2_in_13, main_Colormap_2_in_14, main_Colormap_2_in_15, main_Colormap_2_in_16, main_Colormap_2_in_17, main_Colormap_2_in_18, main_Colormap_2_in_19 ) [instance: 2, cache: 1]; // // node Color[3]: x = 339, y = 334, inputs = 5, label = Color // main_Color_3_out_1 = Color( main_Translate_1_out_1, main_Colormap_2_out_1, main_Color_3_in_3, main_Color_3_in_4, main_Color_3_in_5 ) [instance: 3, cache: 1]; // // node Collect[1]: x = 214, y = 419, inputs = 2, label = Collect // main_Collect_1_out_1 = Collect( main_Color_1_out_1, main_Color_3_out_1 ) [instance: 1, cache: 1]; // // node AutoCamera[1]: x = 363, y = 493, inputs = 9, label = AutoCamera // input[3]: defaulting = 0, visible = 0, type = 5, value = 15.0 // input[4]: defaulting = 0, visible = 0, type = 1, value = 800 // input[5]: defaulting = 0, visible = 0, type = 5, value = 0.6 // input[7]: defaulting = 0, visible = 0, type = 3, value = 0 // input[8]: defaulting = 1, visible = 0, type = 5, value = 20.0 // input[9]: defaulting = 0, visible = 0, type = 32, value = "white" // main_AutoCamera_1_out_1 = AutoCamera( main_Collect_1_out_1, main_AutoCamera_1_in_2, main_AutoCamera_1_in_3, main_AutoCamera_1_in_4, main_AutoCamera_1_in_5, main_AutoCamera_1_in_6, main_AutoCamera_1_in_7, main_AutoCamera_1_in_8, main_AutoCamera_1_in_9 ) [instance: 1, cache: 1]; // // node Render[1]: x = 252, y = 561, inputs = 3, label = Render // main_Render_1_out_1 = Render( main_Collect_1_out_1, main_AutoCamera_1_out_1, main_Render_1_in_3 ) [instance: 1, cache: 1]; // // node Display[2]: x = 139, y = 557, inputs = 8, label = Display // depth: value = 24 // window: position = (0.0869,0.1107), size = 0.7949x0.6797 // main_Display_2_out_1[cache: 2] = Display( main_Render_1_out_1, main_Display_2_in_2, main_Display_2_in_3, main_Display_2_in_4, main_Display_2_in_5, main_Display_2_in_6, main_Display_2_in_7, main_Display_2_in_8 ) [instance: 2, cache: 1]; // network: end of macro body } main_Import_1_in_1 = "mag2d.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Sample_1_in_2 = 2000; main_Sample_1_out_1 = NULL; main_Compute_1_in_1 = "$0/mag($0)"; main_Compute_1_in_3 = NULL; main_Compute_1_out_1 = NULL; main_AutoGlyph_1_in_2 = "rocket2D"; main_AutoGlyph_1_in_3 = 7.0; main_AutoGlyph_1_in_4 = 0.25; main_AutoGlyph_1_in_5 = 0.05; main_AutoGlyph_1_in_6 = NULL; main_AutoGlyph_1_in_7 = NULL; main_AutoGlyph_1_out_1 = NULL; main_Color_1_in_2 = "black"; main_Color_1_in_3 = NULL; main_Color_1_in_4 = NULL; main_Color_1_in_5 = NULL; main_Color_1_out_1 = NULL; main_Compute_2_in_1 = "mag($0)"; main_Compute_2_in_3 = NULL; main_Compute_2_out_1 = NULL; main_RubberSheet_1_in_2 = NULL; main_RubberSheet_1_in_3 = NULL; main_RubberSheet_1_in_4 = NULL; main_RubberSheet_1_out_1 = NULL; main_Translate_1_in_2 = [0 0 -3]; main_Translate_1_out_1 = NULL; main_Colormap_2_in_1 = { [0.0 0.66315789] [0.60691824 0.0] }; main_Colormap_2_in_2 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_2_in_3 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_2_in_4 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_2_in_5 = "Colormap_2"; main_Colormap_2_in_7 = NULL; main_Colormap_2_in_8 = NULL; main_Colormap_2_in_9 = NULL; main_Colormap_2_in_10 = NULL; main_Colormap_2_in_11 = NULL; main_Colormap_2_in_12 = { 9.2432623e-05 0.9849546 }; main_Colormap_2_in_13 = NULL; main_Colormap_2_in_14 = NULL; main_Colormap_2_in_15 = NULL; main_Colormap_2_in_16 = NULL; main_Colormap_2_in_17 = 9.2432623e-05; main_Colormap_2_in_18 = 0.9849546; main_Colormap_2_in_19 = NULL; main_Colormap_2_out_1 = NULL; main_Color_3_in_3 = NULL; main_Color_3_in_4 = NULL; main_Color_3_in_5 = NULL; main_Color_3_out_1 = NULL; main_Collect_1_out_1 = NULL; main_AutoCamera_1_in_2 = NULL; main_AutoCamera_1_in_3 = 15.0; main_AutoCamera_1_in_4 = 800; main_AutoCamera_1_in_5 = 0.6; main_AutoCamera_1_in_6 = NULL; main_AutoCamera_1_in_7 = 0; main_AutoCamera_1_in_8 = NULL; main_AutoCamera_1_in_9 = "white"; main_AutoCamera_1_out_1 = NULL; main_Render_1_in_3 = NULL; main_Render_1_out_1 = NULL; main_Display_2_in_2 = NULL; main_Display_2_in_3 = "X24,,"; main_Display_2_in_4 = NULL; main_Display_2_in_5 = NULL; main_Display_2_in_6 = NULL; main_Display_2_in_7 = NULL; main_Display_2_in_8 = NULL; Executive("product version 4 4 0"); $sync main(); elk-10.4.5/examples/magnetism/PaxHeaders/Fe-FSM-MT-FM0000644000000000000000000000013214760372377016772 xustar0030 mtime=1740764415.674366194 30 atime=1740764415.673366189 30 ctime=1740764415.674366194 elk-10.4.5/examples/magnetism/Fe-FSM-MT-FM/0000755002504400250440000000000014760372377021571 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe-FSM-MT-FM/PaxHeaders/elk.in0000644000000000000000000000013214760372377020152 xustar0030 mtime=1740764415.674366194 30 atime=1740764415.674366194 30 ctime=1740764415.674366194 elk-10.4.5/examples/magnetism/Fe-FSM-MT-FM/elk.in0000644002504400250440000000135214760372377022675 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic bcc iron example with fixed spin moment in muffin-tin. ! Run by Fredrik Bultmark, Francesco Cricchio, Lars Nordstrom. tasks 0 ! ferromagnetic local fixed spin moment calculation fsmtype 2 mommtfix 1 1 0.0 0.0 1.0 : ia, is, mommtfix ! FSM step length: reduce to improve convergence taufsm 0.01 lmaxapw 10 ! fairly large number of empty states required for magnetic cases nempty 8 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt sppath '../../../species/' ngridk 6 6 6 elk-10.4.5/examples/magnetism/PaxHeaders/Fe0000644000000000000000000000013014760372377015527 xustar0030 mtime=1740764415.676366205 28 atime=1740764415.6753662 30 ctime=1740764415.676366205 elk-10.4.5/examples/magnetism/Fe/0000755002504400250440000000000014760372377020330 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe/PaxHeaders/elk.in0000644000000000000000000000012714760372377016715 xustar0029 mtime=1740764415.67736621 29 atime=1740764415.67736621 29 ctime=1740764415.67736621 elk-10.4.5/examples/magnetism/Fe/elk.in0000644002504400250440000000126614760372377021440 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic bcc iron example. Note the small global magnetic field, which ! is needed to break spin symmetry. Check the total moment of the cell in the ! file INFO.OUT. tasks 0 spinpol .true. ! small magnetic field in the z-direction bfieldc 0.0 0.0 0.01 ! fairly large number of empty states required for magnetic cases nempty 8 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 sppath '../../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/magnetism/PaxHeaders/Eu0000644000000000000000000000013014760372377015546 xustar0029 mtime=1740764415.67936622 30 atime=1740764415.678366215 29 ctime=1740764415.67936622 elk-10.4.5/examples/magnetism/Eu/0000755002504400250440000000000014760372377020347 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Eu/PaxHeaders/elk.in0000644000000000000000000000012714760372377016734 xustar0029 mtime=1740764415.67936622 29 atime=1740764415.67936622 29 ctime=1740764415.67936622 elk-10.4.5/examples/magnetism/Eu/elk.in0000644002504400250440000000101614760372377021450 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic bcc Eu example (thanks to Sandro Massidda for fixing a problem ! with the Eu.in species file). tasks 0 10 spinpol .true. spinorb .true. bfieldc 0.0 0.0 0.01 nempty 8 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 4.30385 sppath '../../../species/' atoms 1 : nspecies 'Eu.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 8 8 8 elk-10.4.5/examples/magnetism/PaxHeaders/Fe-FSM0000644000000000000000000000013214760372377016154 xustar0030 mtime=1740764415.681366231 30 atime=1740764415.680366226 30 ctime=1740764415.681366231 elk-10.4.5/examples/magnetism/Fe-FSM/0000755002504400250440000000000014760372377020753 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe-FSM/PaxHeaders/elk.in0000644000000000000000000000013214760372377017334 xustar0030 mtime=1740764415.681366231 30 atime=1740764415.681366231 30 ctime=1740764415.681366231 elk-10.4.5/examples/magnetism/Fe-FSM/elk.in0000644002504400250440000000141614760372377022060 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic bcc iron fixed spin moment example. tasks 0 ! small mixing parameter required beta0 0.05 ! FSM step length: reduce to improve convergence taufsm 0.01 spinpol .true. ! total fixed spin moment required fsmtype 1 ! fixed spin moment vector momfix 0.0 0.0 1.0 ! small magnetic field in the z-direction bfieldc 0.0 0.0 0.01 ! fairly large number of empty states required for magnetic cases nempty 8 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 sppath '../../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/magnetism/PaxHeaders/FeCo-MAE0000644000000000000000000000013214760372377016413 xustar0030 mtime=1740764415.683366241 30 atime=1740764415.682366236 30 ctime=1740764415.683366241 elk-10.4.5/examples/magnetism/FeCo-MAE/0000755002504400250440000000000014760372377021212 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/FeCo-MAE/PaxHeaders/elk.in0000644000000000000000000000013214760372377017573 xustar0030 mtime=1740764415.684366246 30 atime=1740764415.683366241 30 ctime=1740764415.684366246 elk-10.4.5/examples/magnetism/FeCo-MAE/elk.in0000644002504400250440000000261014760372377022314 0ustar00dewhurstdewhurst00000000000000 ! Determination of the magnetic anisotropy energy (MAE) for Fe_(1-x)Co_x where ! x = 1/2 and the unit cell is tetragonal of L1_0 type. ! The MAE is determined from a set of fixed spin moment direction calculations ! performed automatically with task = 28. The number of direction points used is ! given by the parameter 'npmae'. The estimation becomes more accurate as the ! number of points increases, but the calculation takes longer. The MAE is also ! strongly dependent on the number of k-points, the number used in this example ! is insufficient for a reliable result. ! Example updated by James Glasbrenner and others. tasks 28 ! high angular momentum cut-off needed for accurate densities and potentials lmaxapw 14 lmaxo 14 ! number of magnetisation direction points; the estimate of the MAE improves ! with the number of points; in this case, the Cartesian x, y and z directions ! are used npmae 3 ! very tight convergence required epspot 1.e-8 epsengy 1.e-6 rgkmax 8.0 ngridk 4 4 4 swidth 0.01 mixtype 3 ! artificial strained lattice avec 0.5 0.5 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale1 6.8 scale2 6.8 scale3 7.0 sppath '../../../species/' atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'Co.in' 1 0.0 0.5 0.5 elk-10.4.5/examples/magnetism/PaxHeaders/Fe-AFM0000644000000000000000000000013214760372377016132 xustar0030 mtime=1740764415.686366257 30 atime=1740764415.685366252 30 ctime=1740764415.686366257 elk-10.4.5/examples/magnetism/Fe-AFM/0000755002504400250440000000000014760372377020731 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe-AFM/PaxHeaders/elk.in0000644000000000000000000000013214760372377017312 xustar0030 mtime=1740764415.686366257 30 atime=1740764415.686366257 30 ctime=1740764415.686366257 elk-10.4.5/examples/magnetism/Fe-AFM/elk.in0000644002504400250440000000116614760372377022040 0ustar00dewhurstdewhurst00000000000000 ! Antiferromagnetic fcc iron example tasks 0 spinpol .true. ! fairly large number of empty states required for magnetic cases nempty 8 avec 0.5 0.5 0.0 0.5 -0.5 0.0 0.0 0.0 1.0 scale 6.82 sppath '../../../species/' ! note the magnetic fields on each atom atoms 1 : nspecies 'Fe.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.1 : atposl, bfcmt 0.5 0.5 0.5 0.0 0.0 -0.1 ! this k-point set is too small for calculation of accurate moments ngridk 2 2 2 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/magnetism/PaxHeaders/Fe-spiral-supercell0000644000000000000000000000013214760372377021015 xustar0030 mtime=1740764415.688366267 30 atime=1740764415.687366262 30 ctime=1740764415.688366267 elk-10.4.5/examples/magnetism/Fe-spiral-supercell/0000755002504400250440000000000014760372377023614 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Fe-spiral-supercell/PaxHeaders/elk.in0000644000000000000000000000013214760372377022175 xustar0030 mtime=1740764415.689366272 30 atime=1740764415.688366267 30 ctime=1740764415.689366272 elk-10.4.5/examples/magnetism/Fe-spiral-supercell/elk.in0000644002504400250440000000214314760372377024717 0ustar00dewhurstdewhurst00000000000000 ! Spin-spiral state for γ-Fe calculated supercells instead of the spiral Bloch ! state anzatz. This is required for functionals which do not preserve the ! anzatz self-consistently or if spin-orbit coupling is required. ! The code runs in the same way as the phonon supercell calculations. The ! supercells are generated automatically from the q-points given by ngridq. Like ! phonons, several instances of the code can be started in the same directory, ! allowing for parallel generation of the q-dependent ground-states. ! Note that automatic k-point generation is always enabled for this task. tasks 350 ! q-point set on which the spiral ground-states are to be computed ngridq 2 2 2 highq .true. avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.375 sppath '../../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 -0.01 0.0 0.0 : atposl, bfcmt ! define a fixed spin direction in the muffin-tin fsmtype -2 mommtfix 1 1 1.0 0.0 0.0 elk-10.4.5/examples/magnetism/PaxHeaders/Ni0000644000000000000000000000013214760372377015545 xustar0030 mtime=1740764415.690366277 30 atime=1740764415.689366272 30 ctime=1740764415.690366277 elk-10.4.5/examples/magnetism/Ni/0000755002504400250440000000000014760372377020344 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetism/Ni/PaxHeaders/elk.in0000644000000000000000000000013214760372377016725 xustar0030 mtime=1740764415.691366283 30 atime=1740764415.691366283 30 ctime=1740764415.691366283 elk-10.4.5/examples/magnetism/Ni/elk.in0000644002504400250440000000120114760372377021441 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic nickel example. A small global magnetic field is required to ! break spin symmetry. Check the total spin moment of the cell in the file ! INFO.OUT. Note that large k-point grids are required for obtaining accurate ! moments. tasks 0 spinpol .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/PaxHeaders/non-linear-optics0000644000000000000000000000013214760372377016554 xustar0030 mtime=1740764415.693366293 30 atime=1740764415.692366288 30 ctime=1740764415.693366293 elk-10.4.5/examples/non-linear-optics/0000755002504400250440000000000014760372377021353 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/non-linear-optics/PaxHeaders/GaAs0000644000000000000000000000013214760372377017367 xustar0030 mtime=1740764415.694366298 30 atime=1740764415.693366293 30 ctime=1740764415.694366298 elk-10.4.5/examples/non-linear-optics/GaAs/0000755002504400250440000000000014760372377022166 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/non-linear-optics/GaAs/PaxHeaders/elk.in0000644000000000000000000000013214760372377020547 xustar0030 mtime=1740764415.694366298 30 atime=1740764415.694366298 30 ctime=1740764415.694366298 elk-10.4.5/examples/non-linear-optics/GaAs/elk.in0000644002504400250440000000206414760372377023273 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the non-linear reponse function χ(-2ω;ω,ω) for GaAs. Note ! that many k-points and empty states are required for good convergence. ! Various contributions to the susceptibility are also written to file. ! See Phys. Rev. B 48, 11705 (1993) and Phys. Rev. B 53, 10751 (1996). tasks 0 120 125 ! large number of empty states required nempty 20 ! scissor correction of Δ=1.243 eV (see Phys. Rev. B 80, 155205 (2009)) scissor 0.0457 ! inverse lifetime is determined by swidth swidth 0.003 ! components of the optical tensor (x,y,z) optcomp 1 2 3 ! dense k-point set required for non-linear optics ngridk 32 32 32 wplot 400 100 0 : nwplot, ngrkf, nswplot 0.0 0.3 : wplot ! use GGA xctype 20 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/PaxHeaders/tensor-moments0000644000000000000000000000013214760372377016205 xustar0030 mtime=1740764415.701366335 30 atime=1740764415.695366304 30 ctime=1740764415.701366335 elk-10.4.5/examples/tensor-moments/0000755002504400250440000000000014760372377021004 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/tensor-moments/PaxHeaders/NiO-LDA+U-FLL0000644000000000000000000000013214760372377020103 xustar0030 mtime=1740764415.697366314 30 atime=1740764415.696366309 30 ctime=1740764415.697366314 elk-10.4.5/examples/tensor-moments/NiO-LDA+U-FLL/0000755002504400250440000000000014760372377022702 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/tensor-moments/NiO-LDA+U-FLL/PaxHeaders/elk.in0000644000000000000000000000013214760372377021263 xustar0030 mtime=1740764415.698366319 30 atime=1740764415.697366314 30 ctime=1740764415.698366319 elk-10.4.5/examples/tensor-moments/NiO-LDA+U-FLL/elk.in0000644002504400250440000000253414760372377024011 0ustar00dewhurstdewhurst00000000000000 ! NiO in AFMII structure with LDA+U and fully-localised-limit (FLL) double ! counting (dftu=1). Values of Slater parameters for Ni are taken from ! literature. Calculate the tensor moment decomposition of the density ! matrix TENSMOM.OUT with task=400 (see PRB 80, 035121 (2009)). ! Observe the large 011 (spin-polarization), 404 (high multipole of charge) and ! the almost degenerate 413, 414, 415 (high multipoles of magnetization). ! Example by Francesco Cricchio. tasks 0 400 ! DFT+U block ! here FLL double counting is used (dftu=1) with Slater parameters as specified dft+u 1 2 : dftu, inpdftu 1 2 0.29399 0.30078 0.18799 : is, l, f0, f2, f4 spinorb .true. scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 ! fairly high number of empty states nempty 8 sppath '../../../species/' ! this grid is too small for accurate magnetic moment ngridk 4 4 4 elk-10.4.5/examples/tensor-moments/PaxHeaders/US-LDA+SOC+U0000644000000000000000000000013214760372377017752 xustar0030 mtime=1740764415.699366324 30 atime=1740764415.698366319 30 ctime=1740764415.699366324 elk-10.4.5/examples/tensor-moments/US-LDA+SOC+U/0000755002504400250440000000000014760372377022551 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/tensor-moments/US-LDA+SOC+U/PaxHeaders/elk.in0000644000000000000000000000013214760372377021132 xustar0030 mtime=1740764415.700366329 30 atime=1740764415.700366329 30 ctime=1740764415.700366329 elk-10.4.5/examples/tensor-moments/US-LDA+SOC+U/elk.in0000644002504400250440000000347514760372377023665 0ustar00dewhurstdewhurst00000000000000 ! US in FM structure with magnetic moment along easy-axis [111] with LDA+SOC+U ! around mean field (AFM) (dftu=2). Values of Slater parameters for Uranium are ! calculated through a Yukawa potential with screening length automatically ! determined such that U=1.0 eV (0.036749 Ha). In this way there is only one ! free parameter to be chosen. ! Check the tensor moment decomposition of the density matrix in TENSMOM.OUT ! (see PRB 80, 035121 (2009)). Observe the large 011 (spin-polarization), ! 110 (SOC-like term) and 615 (large multipole of magnetization density). ! Example by Francesco Cricchio. tasks 0 ! DFT+U block ! around mean field (AFM) is used (dftu=2) ! inpdftu=5 corresponds to determine the Yukawa screening length that produces ! U=1 eV (0.036749 Ha) through a secant algorithm dft+u 2 5 : dftu,inpdftu 1 3 0.0367493060 : is, l, U fixed ! the tensor moments are calculated and written to file at every iteration tmwrite .true. spinorb .true. scale 10.36175041 ! fcc lattice vectors avec 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 atoms 2 : nspecies 'U.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 'S.in' : spfname 1 : natoms 0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt ! small global magnetic field along easy-axis [111] bfieldc -0.01 -0.01 -0.01 ! this rgkmax is too small for an accurate calculation ! rgkmax for actinides must usually be increased around 9.0-9.5 rgkmax 8.0 ! convergence of magnetic moment with number of empty states ! must be checked nempty 8 sppath '../../../species/' ! this grid is too small for accurate magnetic moment ngridk 4 4 4 elk-10.4.5/examples/tensor-moments/PaxHeaders/FeGd-fixed-tensor-moment0000644000000000000000000000013014760372377022712 xustar0029 mtime=1740764415.70236634 30 atime=1740764415.701366335 29 ctime=1740764415.70236634 elk-10.4.5/examples/tensor-moments/FeGd-fixed-tensor-moment/0000755002504400250440000000000014760372377025513 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/tensor-moments/FeGd-fixed-tensor-moment/PaxHeaders/elk.in0000644000000000000000000000012714760372377024100 xustar0029 mtime=1740764415.70236634 29 atime=1740764415.70236634 29 ctime=1740764415.70236634 elk-10.4.5/examples/tensor-moments/FeGd-fixed-tensor-moment/elk.in0000644002504400250440000000204114760372377026613 0ustar00dewhurstdewhurst00000000000000 ! Example of a fixed tensor moment (FTM) calculation for FeGd. ! See the documentation of the routine tm3todm, and references therein, for the ! theory of tensor moments. tasks 0 ! write out the tensor moments after each iteration tmwrite .true. ! fix the tensor moments ftmtype 1 ! select 3-index tensor moment to fix tm3fix 1 : number of fixed tensor moments 2 1 3 : species, atom and angular momentum (l) 4 1 5 2 : k, p, r, t 0.1 : wkpr(t) spinorb .true. reducebf 0.85 nxoapwlo 1 rgkmax 8.5 dft+u 1 5 : dftu,inpdftu 2 3 0.8 : is, l, U ngridk 8 8 8 nempty 10 avec 3.645171 -3.643374 0.000000 3.644982 3.643193 0.000000 0.000000 0.000000 7.111690 sppath '../../../species/' atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.01 : atposl, bfcmt 'Gd.in' 1 0.5 0.5 0.5 0.0 0.0 -0.01 elk-10.4.5/examples/PaxHeaders/DFT+U0000644000000000000000000000013214760372377014030 xustar0030 mtime=1740764415.714366402 30 atime=1740764415.703366345 30 ctime=1740764415.714366402 elk-10.4.5/examples/DFT+U/0000755002504400250440000000000014760372377016627 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/DFT+U/PaxHeaders/FeAl-LDA0000644000000000000000000000013114760372377015234 xustar0030 mtime=1740764415.705366355 29 atime=1740764415.70436635 30 ctime=1740764415.705366355 elk-10.4.5/examples/DFT+U/FeAl-LDA/0000755002504400250440000000000014760372377020034 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/DFT+U/FeAl-LDA/PaxHeaders/elk.in0000644000000000000000000000013214760372377016415 xustar0030 mtime=1740764415.706366361 30 atime=1740764415.706366361 30 ctime=1740764415.706366361 elk-10.4.5/examples/DFT+U/FeAl-LDA/elk.in0000644002504400250440000000124514760372377021141 0ustar00dewhurstdewhurst00000000000000 ! FeAl in CsCl (B2) structure using LDA. Compare with LDA+U case. ! Example Created by Fredrik Bultmark, Francesco Cricchio and Lars Nordstrom. tasks 0 10 spinpol .true. ! small field along z to break symmetry bfieldc 0.0 0.0 -0.01 scale 5.496 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 'Al.in' 1 0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt sppath '../../../species/' ! fair number of empty states nempty 8 ngridk 8 8 8 elk-10.4.5/examples/DFT+U/PaxHeaders/NiO-LDA0000644000000000000000000000013214760372377015113 xustar0030 mtime=1740764415.708366371 30 atime=1740764415.707366366 30 ctime=1740764415.708366371 elk-10.4.5/examples/DFT+U/NiO-LDA/0000755002504400250440000000000014760372377017712 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/DFT+U/NiO-LDA/PaxHeaders/elk.in0000644000000000000000000000013214760372377016273 xustar0030 mtime=1740764415.708366371 30 atime=1740764415.708366371 30 ctime=1740764415.708366371 elk-10.4.5/examples/DFT+U/NiO-LDA/elk.in0000644002504400250440000000147314760372377021022 0ustar00dewhurstdewhurst00000000000000 ! NiO in AFMII structure with LDA for comparison with LDA+U case. ! Example by Fredrik Bultmark, Francesco Cricchio and Lars Nordstrom. tasks 0 10 spinpol .true. scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 ! fairly high number of empty states nempty 8 sppath '../../../species/' ! this grid is too small for accurate magnetic moment ngridk 4 4 4 elk-10.4.5/examples/DFT+U/PaxHeaders/NiO-LDA+U-FLL-Ykwa0000644000000000000000000000013214760372377016637 xustar0030 mtime=1740764415.710366381 30 atime=1740764415.709366376 30 ctime=1740764415.710366381 elk-10.4.5/examples/DFT+U/NiO-LDA+U-FLL-Ykwa/0000755002504400250440000000000014760372377021436 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/DFT+U/NiO-LDA+U-FLL-Ykwa/PaxHeaders/elk.in0000644000000000000000000000013214760372377020017 xustar0030 mtime=1740764415.711366387 30 atime=1740764415.710366381 30 ctime=1740764415.711366387 elk-10.4.5/examples/DFT+U/NiO-LDA+U-FLL-Ykwa/elk.in0000644002504400250440000000337214760372377022546 0ustar00dewhurstdewhurst00000000000000 ! NiO in AFMII structure with LDA+U and fully-localised-limit (FLL) double ! counting (dftu=1). With inpdftu=4 the values of Slater parameters are ! conveniently calculated through a screened Yukawa potential with screening ! length lambda provided as input (see PRB 80, 035121 (2009)). Here lambda=1.5 ! gives realistic values of Slater integrals which are printed in FDU.OUT. ! Try to plot the magnetic moments of Ni as function of lambda. ! If inpdftu=5 the code will automatically determine the screening length ! corresponding to the fixed value of U (udufix) provided as input. ! Example by Francesco Cricchio. tasks 0 ! DFT+U block ! here FLL double counting is used (dftu=1) ! inpdftu=4 corresponds to calculate the Slater parameters self-consistently ! through a Yukawa potential with screening length lambda dft+u 1 4 : dftu, inpdftu 1 2 1.5 : is, l, lambda ! alternatively try inpdftu=5; this will determine the screening length ! corresponding to U=0.29399 Ha (8 eV) through a secant algorithm !dft+u ! 1 5 : dftu, inpdftu ! 1 2 0.29399 : is, l, U fixed spinpol .true. scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 sppath '../../../species/' ! fairly high number of empty states nempty 8 ! this grid is too small for accurate magnetic moment ngridk 4 4 4 elk-10.4.5/examples/DFT+U/PaxHeaders/FeAl-LDA+U-AMF0000644000000000000000000000013214760372377016036 xustar0030 mtime=1740764415.712366392 30 atime=1740764415.712366392 30 ctime=1740764415.712366392 elk-10.4.5/examples/DFT+U/FeAl-LDA+U-AMF/0000755002504400250440000000000014760372377020635 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/DFT+U/FeAl-LDA+U-AMF/PaxHeaders/elk.in0000644000000000000000000000013214760372377017216 xustar0030 mtime=1740764415.713366397 30 atime=1740764415.713366397 30 ctime=1740764415.713366397 elk-10.4.5/examples/DFT+U/FeAl-LDA+U-AMF/elk.in0000644002504400250440000000251014760372377021736 0ustar00dewhurstdewhurst00000000000000 ! FeAl in CsCl (B2) structure using LDA+U and "around mean field" (AMF) double ! counting (dftu=2). Compare the total DOS and partial DOS with the one calculated ! with bare LDA. Note the opening of a gap and the increased localization of Fe ! d-electrons. Note the non-magnetic solution for U about 0.1837 Ha (5 eV) ! (the exact value of U depends on the muffin-tin (MT) radius used since DFT+U ! is applied only inside mt spheres). Try to plot the magnetic moment as ! function of U for different MT radius. Example created by Fredrik Bultmark, ! Francesco Cricchio and Lars Nordstrom. tasks 0 10 ! DFT+U block ! here AMF double counting is used (dftu=2) ! inpdftu=1 corresponds to provide U and J as input dft+u 2 1 : dftu, inpdftu 1 2 0.183 0.034911967 : is, l, U, J spinpol .true. ! small field along z to break symmetry bfieldc 0.0 0.0 -0.01 scale 5.496 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 'Al.in' 1 0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt sppath '../../../species/' ! fair number of empty states nempty 8 ! fair number of k-points ngridk 8 8 8 elk-10.4.5/examples/DFT+U/PaxHeaders/NiO-LDA+U-FLL0000644000000000000000000000013214760372377015726 xustar0030 mtime=1740764415.715366407 30 atime=1740764415.714366402 30 ctime=1740764415.715366407 elk-10.4.5/examples/DFT+U/NiO-LDA+U-FLL/0000755002504400250440000000000014760372377020525 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/DFT+U/NiO-LDA+U-FLL/PaxHeaders/elk.in0000644000000000000000000000013214760372377017106 xustar0030 mtime=1740764415.715366407 30 atime=1740764415.715366407 30 ctime=1740764415.715366407 elk-10.4.5/examples/DFT+U/NiO-LDA+U-FLL/elk.in0000644002504400250440000000304414760372377021631 0ustar00dewhurstdewhurst00000000000000 ! NiO in AFMII structure with LDA+U and fully-localised-limit (FLL) double ! counting (dftu=1). Values of Slater parameters for Ni are taken from ! literature. ! Analyze total and partial DOS (t2g and eg states) and compare with bare LDA. ! Notice the increasing of the gap (~4eV) and of magnetic moment to ~1.69 u_b. ! The increasing of magnetic moment is typical of FLL double counting. ! Example by Francesco Cricchio. tasks 0 10 ! DFT+U block ! here FLL double counting is used (dftu=1) ! inpdftu=1 corresponds to provide U and J in Hartree as input ! inpdftu=2 or 3 corresponds to, respectively, Slater or Racah parameters ! inpdftu=4 or 5 corresponds to calculating the Slater parameters through a ! Yukawa potential (see example NiO-LDA+U-FLL-Ykwa and PRB 80, 035121 (2009)) dft+u 1 2 : dftu,inpdftu 1 2 0.29399 0.30078 0.18799 : is, l, f0, f2, f4 spinpol .true. scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 ! fairly high number of empty states nempty 8 sppath '../../../species/' ! this grid is too small for accurate magnetic moment ngridk 4 4 4 elk-10.4.5/examples/PaxHeaders/Fermi-surface0000644000000000000000000000013014760372377015701 xustar0029 mtime=1740764415.73136649 30 atime=1740764415.716366412 29 ctime=1740764415.73136649 elk-10.4.5/examples/Fermi-surface/0000755002504400250440000000000014760372377020502 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Fermi-surface/PaxHeaders/Ni0000644000000000000000000000013214760372377016251 xustar0030 mtime=1740764415.723366449 30 atime=1740764415.717366418 30 ctime=1740764415.723366449 elk-10.4.5/examples/Fermi-surface/Ni/0000755002504400250440000000000014760372377021050 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Fermi-surface/Ni/PaxHeaders/elk.in0000644000000000000000000000013214760372377017431 xustar0030 mtime=1740764415.719366428 30 atime=1740764415.718366423 30 ctime=1740764415.719366428 elk-10.4.5/examples/Fermi-surface/Ni/elk.in0000644002504400250440000000142714760372377022157 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic nickel Fermi surface. Note that the spin-up and -down surfaces ! are separated into the files FERMISURF_UP.OUT and FERMISURF_DN.OUT. ! Use OpenDX with the files in this directory to produce the 3D plot. tasks 0 100 ! define box corners and grid size for 3D plot, first point is the origin plot3d 0.0 0.0 0.0 : vclp3d 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 40 40 40 : np3d spinpol .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 8 8 8 elk-10.4.5/examples/Fermi-surface/Ni/PaxHeaders/fermi.net0000644000000000000000000000013214760372377020140 xustar0030 mtime=1740764415.720366433 30 atime=1740764415.720366433 30 ctime=1740764415.720366433 elk-10.4.5/examples/Fermi-surface/Ni/fermi.net0000644002504400250440000003707514760372377022676 0ustar00dewhurstdewhurst00000000000000// // time: Thu Nov 6 12:08:29 2008 // // version: 3.2.0 (format), 4.4.0 (DX) // // // MODULE main // workspace: width = 372, height = 548 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[1]: x = 147, y = 71, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "fermi_up.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Isosurface[1]: x = 146, y = 196, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // main_Isosurface_1_out_1 = Isosurface( main_Import_1_out_1, main_Isosurface_1_in_2, main_Isosurface_1_in_3, main_Isosurface_1_in_4, main_Isosurface_1_in_5, main_Isosurface_1_in_6 ) [instance: 1, cache: 1]; // // node Color[1]: x = 154, y = 315, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "green" // main_Color_1_out_1 = Color( main_Isosurface_1_out_1, main_Color_1_in_2, main_Color_1_in_3, main_Color_1_in_4, main_Color_1_in_5 ) [instance: 1, cache: 1]; // // node Import[2]: x = 291, y = 73, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "fermi_dn.general" // main_Import_2_out_1 = Import( main_Import_2_in_1, main_Import_2_in_2, main_Import_2_in_3, main_Import_2_in_4, main_Import_2_in_5, main_Import_2_in_6 ) [instance: 2, cache: 1]; // // node Isosurface[2]: x = 290, y = 194, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // main_Isosurface_2_out_1 = Isosurface( main_Import_2_out_1, main_Isosurface_2_in_2, main_Isosurface_2_in_3, main_Isosurface_2_in_4, main_Isosurface_2_in_5, main_Isosurface_2_in_6 ) [instance: 2, cache: 1]; // // node Color[2]: x = 300, y = 313, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "yellow" // main_Color_2_out_1 = Color( main_Isosurface_2_out_1, main_Color_2_in_2, main_Color_2_in_3, main_Color_2_in_4, main_Color_2_in_5 ) [instance: 2, cache: 1]; // // node Collect[1]: x = 231, y = 399, inputs = 2, label = Collect // main_Collect_1_out_1 = Collect( main_Color_1_out_1, main_Color_2_out_1 ) [instance: 1, cache: 1]; // // node Image[2]: x = 283, y = 486, inputs = 49, label = Image // input[1]: defaulting = 0, visible = 0, type = 32, value = "Image_2" // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 // input[5]: defaulting = 0, visible = 0, type = 8, value = [0.459851 0.459851 0.459851] // input[6]: defaulting = 0, visible = 0, type = 8, value = [5.36756 3.53923 7.97489] // input[7]: defaulting = 0, visible = 0, type = 5, value = 5.08525 // input[8]: defaulting = 0, visible = 0, type = 1, value = 640 // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.75 // input[10]: defaulting = 0, visible = 0, type = 8, value = [-0.0834371 0.940039 -0.330704] // input[11]: defaulting = 1, visible = 0, type = 5, value = 30.0002 // input[12]: defaulting = 0, visible = 0, type = 1, value = 0 // input[14]: defaulting = 0, visible = 0, type = 1, value = 1 // input[15]: defaulting = 1, visible = 0, type = 32, value = "none" // input[16]: defaulting = 1, visible = 0, type = 32, value = "none" // input[17]: defaulting = 1, visible = 0, type = 1, value = 1 // input[18]: defaulting = 1, visible = 0, type = 1, value = 1 // input[19]: defaulting = 0, visible = 0, type = 1, value = 0 // input[29]: defaulting = 1, visible = 0, type = 3, value = 0 // input[41]: defaulting = 0, visible = 0, type = 32, value = "none" // depth: value = 24 // window: position = (0.0104,0.0600), size = 0.4542x0.5800, screen = 0 // internal caching: 1 // main_Image_2_out_1, main_Image_2_out_2, main_Image_2_out_3 = Image( main_Image_2_in_1, main_Collect_1_out_1, main_Image_2_in_3, main_Image_2_in_4, main_Image_2_in_5, main_Image_2_in_6, main_Image_2_in_7, main_Image_2_in_8, main_Image_2_in_9, main_Image_2_in_10, main_Image_2_in_11, main_Image_2_in_12, main_Image_2_in_13, main_Image_2_in_14, main_Image_2_in_15, main_Image_2_in_16, main_Image_2_in_17, main_Image_2_in_18, main_Image_2_in_19, main_Image_2_in_20, main_Image_2_in_21, main_Image_2_in_22, main_Image_2_in_23, main_Image_2_in_24, main_Image_2_in_25, main_Image_2_in_26, main_Image_2_in_27, main_Image_2_in_28, main_Image_2_in_29, main_Image_2_in_30, main_Image_2_in_31, main_Image_2_in_32, main_Image_2_in_33, main_Image_2_in_34, main_Image_2_in_35, main_Image_2_in_36, main_Image_2_in_37, main_Image_2_in_38, main_Image_2_in_39, main_Image_2_in_40, main_Image_2_in_41, main_Image_2_in_42, main_Image_2_in_43, main_Image_2_in_44, main_Image_2_in_45, main_Image_2_in_46, main_Image_2_in_47, main_Image_2_in_48, main_Image_2_in_49 ) [instance: 2, cache: 1]; // network: end of macro body CacheScene(main_Image_2_in_1, main_Image_2_out_1, main_Image_2_out_2); } main_Import_1_in_1 = "fermi_up.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Isosurface_1_in_2 = 0.0; main_Isosurface_1_in_3 = NULL; main_Isosurface_1_in_4 = NULL; main_Isosurface_1_in_5 = NULL; main_Isosurface_1_in_6 = NULL; main_Isosurface_1_out_1 = NULL; main_Color_1_in_2 = "green"; main_Color_1_in_3 = NULL; main_Color_1_in_4 = NULL; main_Color_1_in_5 = NULL; main_Color_1_out_1 = NULL; main_Import_2_in_1 = "fermi_dn.general"; main_Import_2_in_2 = NULL; main_Import_2_in_3 = NULL; main_Import_2_in_4 = NULL; main_Import_2_in_5 = NULL; main_Import_2_in_6 = NULL; main_Import_2_out_1 = NULL; main_Isosurface_2_in_2 = 0.0; main_Isosurface_2_in_3 = NULL; main_Isosurface_2_in_4 = NULL; main_Isosurface_2_in_5 = NULL; main_Isosurface_2_in_6 = NULL; main_Isosurface_2_out_1 = NULL; main_Color_2_in_2 = "yellow"; main_Color_2_in_3 = NULL; main_Color_2_in_4 = NULL; main_Color_2_in_5 = NULL; main_Color_2_out_1 = NULL; main_Collect_1_out_1 = NULL; macro Image( id, object, where, useVector, to, from, width, resolution, aspect, up, viewAngle, perspective, options, buttonState = 1, buttonUpApprox = "none", buttonDownApprox = "none", buttonUpDensity = 1, buttonDownDensity = 1, renderMode = 0, defaultCamera, reset, backgroundColor, throttle, RECenable = 0, RECfile, RECformat, RECresolution, RECaspect, AAenable = 0, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, interactionMode, title, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels, webOptions) -> ( object, camera, where) { ImageMessage( id, backgroundColor, throttle, RECenable, RECfile, RECformat, RECresolution, RECaspect, AAenable, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels, interactionMode, title, renderMode, buttonUpApprox, buttonDownApprox, buttonUpDensity, buttonDownDensity) [instance: 1, cache: 1]; autoCamera = AutoCamera( object, "front", object, resolution, aspect, [0,1,0], perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; realCamera = Camera( to, from, width, resolution, aspect, up, perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; coloredDefaultCamera = UpdateCamera(defaultCamera, background=backgroundColor) [instance: 1, cache: 1]; nullDefaultCamera = Inquire(defaultCamera, "is null + 1") [instance: 1, cache: 1]; resetCamera = Switch( nullDefaultCamera, coloredDefaultCamera, autoCamera) [instance: 1, cache: 1]; resetNull = Inquire( reset, "is null + 1") [instance: 2, cache: 1]; reset = Switch( resetNull, reset, 0) [instance: 2, cache: 1]; whichCamera = Compute( "($0 != 0 || $1 == 0) ? 1 : 2", reset, useVector) [instance: 1, cache: 1]; camera = Switch( whichCamera, resetCamera, realCamera) [instance: 3, cache: 1]; AAobject = AutoAxes( object, camera, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, AAxTickLocs, AAyTickLocs, AAzTickLocs, AAxTickLabels, AAyTickLabels, AAzTickLabels) [instance: 1, cache: 1]; switchAAenable = Compute("$0+1", AAenable) [instance: 2, cache: 1]; object = Switch( switchAAenable, object, AAobject) [instance:4, cache: 1]; SWapproximation_options = Switch( buttonState, buttonUpApprox, buttonDownApprox) [instance: 5, cache: 1]; SWdensity_options = Switch( buttonState, buttonUpDensity, buttonDownDensity) [instance: 6, cache: 1]; HWapproximation_options = Format( "%s,%s", buttonDownApprox, buttonUpApprox) [instance: 1, cache: 1]; HWdensity_options = Format( "%d,%d", buttonDownDensity, buttonUpDensity) [instance: 2, cache: 1]; switchRenderMode = Compute( "$0+1", renderMode) [instance: 3, cache: 1]; approximation_options = Switch( switchRenderMode, SWapproximation_options, HWapproximation_options) [instance: 7, cache: 1]; density_options = Switch( switchRenderMode, SWdensity_options, HWdensity_options) [instance: 8, cache: 1]; renderModeString = Switch( switchRenderMode, "software", "hardware")[instance: 9, cache: 1]; object_tag = Inquire( object, "object tag")[instance: 3, cache: 1]; annoted_object = Options( object, "send boxes", 0, "cache", 1, "object tag", object_tag, "ddcamera", whichCamera, "rendering approximation", approximation_options, "render every", density_options, "button state", buttonState, "rendering mode", renderModeString) [instance: 1, cache: 1]; RECresNull = Inquire( RECresolution, "is null + 1") [instance: 4, cache: 1]; ImageResolution = Inquire( camera, "camera resolution") [instance: 5, cache: 1]; RECresolution = Switch( RECresNull, RECresolution, ImageResolution) [instance: 10, cache: 1]; RECaspectNull = Inquire( RECaspect, "is null + 1") [instance: 6, cache: 1]; ImageAspect = Inquire( camera, "camera aspect") [instance: 7, cache: 1]; RECaspect = Switch( RECaspectNull, RECaspect, ImageAspect) [instance: 11, cache: 1]; switchRECenable = Compute( "$0 == 0 ? 1 : (($2 == $3) && ($4 == $5)) ? ($1 == 1 ? 2 : 3) : 4", RECenable, switchRenderMode, RECresolution, ImageResolution, RECaspect, ImageAspect) [instance: 4, cache: 1]; NoRECobject, RECNoRerenderObject, RECNoRerHW, RECRerenderObject = Route(switchRECenable, annoted_object); Display( NoRECobject, camera, where, throttle) [instance: 1, cache: 1]; image = Render( RECNoRerenderObject, camera) [instance: 1, cache: 1]; Display( image, NULL, where, throttle) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 1, cache: 1]; rec_where = Display( RECNoRerHW, camera, where, throttle) [instance: 1, cache: 0]; rec_image = ReadImageWindow( rec_where) [instance: 1, cache: 1]; WriteImage( rec_image, RECfile, RECformat) [instance: 1, cache: 1]; RECupdateCamera = UpdateCamera( camera, resolution=RECresolution, aspect=RECaspect) [instance: 2, cache: 1]; Display( RECRerenderObject, camera, where, throttle) [instance: 1, cache: 1]; RECRerenderObject = ScaleScreen( RECRerenderObject, NULL, RECresolution, camera) [instance: 1, cache: 1]; image = Render( RECRerenderObject, RECupdateCamera) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 2, cache: 1]; } main_Image_2_in_1 = "Image_2"; main_Image_2_in_3 = "X24,,"; main_Image_2_in_4 = 1; main_Image_2_in_5 = [0.459851 0.459851 0.459851]; main_Image_2_in_6 = [5.36756 3.53923 7.97489]; main_Image_2_in_7 = 5.08525; main_Image_2_in_8 = 640; main_Image_2_in_9 = 0.75; main_Image_2_in_10 = [-0.0834371 0.940039 -0.330704]; main_Image_2_in_11 = NULL; main_Image_2_in_12 = 0; main_Image_2_in_13 = NULL; main_Image_2_in_14 = 1; main_Image_2_in_15 = NULL; main_Image_2_in_16 = NULL; main_Image_2_in_17 = NULL; main_Image_2_in_18 = NULL; main_Image_2_in_19 = 0; main_Image_2_in_20 = NULL; main_Image_2_in_21 = NULL; main_Image_2_in_22 = NULL; main_Image_2_in_23 = NULL; main_Image_2_in_25 = NULL; main_Image_2_in_26 = NULL; main_Image_2_in_27 = NULL; main_Image_2_in_28 = NULL; main_Image_2_in_29 = NULL; main_Image_2_in_30 = NULL; main_Image_2_in_31 = NULL; main_Image_2_in_32 = NULL; main_Image_2_in_33 = NULL; main_Image_2_in_34 = NULL; main_Image_2_in_35 = NULL; main_Image_2_in_36 = NULL; main_Image_2_in_37 = NULL; main_Image_2_in_38 = NULL; main_Image_2_in_39 = NULL; main_Image_2_in_40 = NULL; main_Image_2_in_41 = "none"; main_Image_2_in_42 = NULL; main_Image_2_in_43 = NULL; main_Image_2_in_44 = NULL; main_Image_2_in_45 = NULL; main_Image_2_in_46 = NULL; main_Image_2_in_47 = NULL; main_Image_2_in_48 = NULL; main_Image_2_in_49 = NULL; Executive("product version 4 4 0"); $sync main(); elk-10.4.5/examples/Fermi-surface/Ni/PaxHeaders/fermi_dn.general0000644000000000000000000000013214760372377021450 xustar0030 mtime=1740764415.722366444 30 atime=1740764415.722366444 30 ctime=1740764415.722366444 elk-10.4.5/examples/Fermi-surface/Ni/fermi_dn.general0000644002504400250440000000030514760372377024170 0ustar00dewhurstdewhurst00000000000000file = ./FERMISURF_DN.OUT grid = 40 x 40 x 40 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 3-vector, scalar type = float, float end elk-10.4.5/examples/Fermi-surface/Ni/PaxHeaders/fermi_up.general0000644000000000000000000000013214760372377021473 xustar0030 mtime=1740764415.723366449 30 atime=1740764415.723366449 30 ctime=1740764415.723366449 elk-10.4.5/examples/Fermi-surface/Ni/fermi_up.general0000644002504400250440000000030514760372377024213 0ustar00dewhurstdewhurst00000000000000file = ./FERMISURF_UP.OUT grid = 40 x 40 x 40 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 3-vector, scalar type = float, float end elk-10.4.5/examples/Fermi-surface/PaxHeaders/Al0000644000000000000000000000013214760372377016237 xustar0030 mtime=1740764415.728366475 30 atime=1740764415.724366454 30 ctime=1740764415.728366475 elk-10.4.5/examples/Fermi-surface/Al/0000755002504400250440000000000014760372377021036 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Fermi-surface/Al/PaxHeaders/elk.in0000644000000000000000000000013214760372377017417 xustar0030 mtime=1740764415.726366464 30 atime=1740764415.725366459 30 ctime=1740764415.726366464 elk-10.4.5/examples/Fermi-surface/Al/elk.in0000644002504400250440000000062014760372377022137 0ustar00dewhurstdewhurst00000000000000 ! Fermi surface plot of aluminium. tasks 0 100 ! define box corners and grid size for 3D plot, first point is the origin plot3d 0.0 0.0 0.0 : vclp3d 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 40 40 40 : np3d avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.8267 sppath '../../../species/' atoms 1 'Al.in' 1 0.0 0.0 0.0 ngridk 6 6 6 elk-10.4.5/examples/Fermi-surface/Al/PaxHeaders/fermi.general0000644000000000000000000000012714760372377020761 xustar0029 mtime=1740764415.72736647 29 atime=1740764415.72736647 29 ctime=1740764415.72736647 elk-10.4.5/examples/Fermi-surface/Al/fermi.general0000644002504400250440000000030214760372377023472 0ustar00dewhurstdewhurst00000000000000file = ./FERMISURF.OUT grid = 40 x 40 x 40 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 3-vector, scalar type = float, float end elk-10.4.5/examples/Fermi-surface/Al/PaxHeaders/fermi.net0000644000000000000000000000013214760372377020126 xustar0030 mtime=1740764415.728366475 30 atime=1740764415.728366475 30 ctime=1740764415.728366475 elk-10.4.5/examples/Fermi-surface/Al/fermi.net0000644002504400250440000002203614760372377022653 0ustar00dewhurstdewhurst00000000000000// // time: Fri Jul 15 15:49:55 2011 // // version: 3.2.0 (format), 4.4.4 (DX) // // // MODULE main // workspace: width = 620, height = 667 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Camera[1]: x = 404, y = 490, inputs = 9, label = Camera // input[2]: defaulting = 0, visible = 1, type = 8, value = [1 1 1] // input[3]: defaulting = 0, visible = 1, type = 5, value = 6.0 // input[4]: defaulting = 0, visible = 1, type = 1, value = 800 // input[5]: defaulting = 0, visible = 1, type = 5, value = 0.65 // input[9]: defaulting = 0, visible = 1, type = 32, value = "white" // main_Camera_1_out_1 = Camera( main_Camera_1_in_1, main_Camera_1_in_2, main_Camera_1_in_3, main_Camera_1_in_4, main_Camera_1_in_5, main_Camera_1_in_6, main_Camera_1_in_7, main_Camera_1_in_8, main_Camera_1_in_9 ) [instance: 1, cache: 1]; // // node Caption[1]: x = 46, y = 444, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 1, type = 32, value = "Aluminium Fermi surface" // input[6]: defaulting = 0, visible = 0, type = 1, value = 25 // main_Caption_1_out_1 = Caption( main_Caption_1_in_1, main_Caption_1_in_2, main_Caption_1_in_3, main_Caption_1_in_4, main_Caption_1_in_5, main_Caption_1_in_6, main_Caption_1_in_7, main_Caption_1_in_8, main_Caption_1_in_9 ) [instance: 1, cache: 1]; // // node Color[6]: x = 141, y = 504, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "black" // main_Color_6_out_1 = Color( main_Caption_1_out_1, main_Color_6_in_2, main_Color_6_in_3, main_Color_6_in_4, main_Color_6_in_5 ) [instance: 6, cache: 1]; // // node Import[1]: x = 258, y = 10, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "fermi.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Isosurface[3]: x = 57, y = 106, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // main_Isosurface_3_out_1 = Isosurface( main_Import_1_out_1, main_Isosurface_3_in_2, main_Isosurface_3_in_3, main_Isosurface_3_in_4, main_Isosurface_3_in_5, main_Isosurface_3_in_6 ) [instance: 3, cache: 1]; // // node Color[3]: x = 171, y = 194, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "yellow" // input[4]: defaulting = 0, visible = 0, type = 32, value = "front colors" // main_Color_3_out_1 = Color( main_Isosurface_3_out_1, main_Color_3_in_2, main_Color_3_in_3, main_Color_3_in_4, main_Color_3_in_5 ) [instance: 3, cache: 1]; // // node Color[4]: x = 50, y = 286, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "blue" // input[4]: defaulting = 0, visible = 0, type = 32, value = "back colors" // main_Color_4_out_1 = Color( main_Color_3_out_1, main_Color_4_in_2, main_Color_4_in_3, main_Color_4_in_4, main_Color_4_in_5 ) [instance: 4, cache: 1]; // // node Translate[2]: x = 166, y = 364, inputs = 2, label = Translate // input[2]: defaulting = 0, visible = 1, type = 8, value = [0 1.2 2.0] // main_Translate_2_out_1 = Translate( main_Color_4_out_1, main_Translate_2_in_2 ) [instance: 2, cache: 1]; // // node Refine[2]: x = 473, y = 83, inputs = 2, label = Refine // input[2]: defaulting = 0, visible = 1, type = 1, value = 1 // main_Refine_2_out_1 = Refine( main_Import_1_out_1, main_Refine_2_in_2 ) [instance: 2, cache: 1]; // // node MapToPlane[1]: x = 317, y = 129, inputs = 3, label = MapToPlane // input[2]: defaulting = 1, visible = 1, type = 8, value = [1,1,1] // input[3]: defaulting = 0, visible = 1, type = 8, value = [1,1,1] // main_MapToPlane_1_out_1 = MapToPlane( main_Refine_2_out_1, main_MapToPlane_1_in_2, main_MapToPlane_1_in_3 ) [instance: 1, cache: 1]; // // node Isosurface[2]: x = 508, y = 170, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // input[3]: defaulting = 1, visible = 1, type = 1, value = 10 // main_Isosurface_2_out_1 = Isosurface( main_MapToPlane_1_out_1, main_Isosurface_2_in_2, main_Isosurface_2_in_3, main_Isosurface_2_in_4, main_Isosurface_2_in_5, main_Isosurface_2_in_6 ) [instance: 2, cache: 1]; // // node Color[5]: x = 324, y = 241, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "black" // main_Color_5_out_1 = Color( main_Isosurface_2_out_1, main_Color_5_in_2, main_Color_5_in_3, main_Color_5_in_4, main_Color_5_in_5 ) [instance: 5, cache: 1]; // // node Ribbon[1]: x = 500, y = 264, inputs = 2, label = Ribbon // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.01 // main_Ribbon_1_out_1 = Ribbon( main_Color_5_out_1, main_Ribbon_1_in_2 ) [instance: 1, cache: 1]; // // node Shade[1]: x = 492, y = 358, inputs = 8, label = Shade // input[2]: defaulting = 0, visible = 1, type = 3, value = 0 // main_Shade_1_out_1 = Shade( main_Ribbon_1_out_1, main_Shade_1_in_2, main_Shade_1_in_3, main_Shade_1_in_4, main_Shade_1_in_5, main_Shade_1_in_6, main_Shade_1_in_7, main_Shade_1_in_8 ) [instance: 1, cache: 1]; // // node Translate[1]: x = 360, y = 360, inputs = 2, label = Translate // input[2]: defaulting = 0, visible = 1, type = 8, value = [2.0 1.2 0] // main_Translate_1_out_1 = Translate( main_Shade_1_out_1, main_Translate_1_in_2 ) [instance: 1, cache: 1]; // // node Collect[1]: x = 265, y = 458, inputs = 3, label = Collect // main_Collect_1_out_1 = Collect( main_Color_6_out_1, main_Translate_2_out_1, main_Translate_1_out_1 ) [instance: 1, cache: 1]; // // node Display[3]: x = 287, y = 605, inputs = 8, label = Display // depth: value = 24 // main_Display_3_out_1[cache: 2] = Display( main_Collect_1_out_1, main_Camera_1_out_1, main_Display_3_in_3, main_Display_3_in_4, main_Display_3_in_5, main_Display_3_in_6, main_Display_3_in_7, main_Display_3_in_8 ) [instance: 3, cache: 1]; // network: end of macro body } main_Camera_1_in_1 = NULL; main_Camera_1_in_2 = [1 1 1]; main_Camera_1_in_3 = 6.0; main_Camera_1_in_4 = 800; main_Camera_1_in_5 = 0.65; main_Camera_1_in_6 = NULL; main_Camera_1_in_7 = NULL; main_Camera_1_in_8 = NULL; main_Camera_1_in_9 = "white"; main_Camera_1_out_1 = NULL; main_Caption_1_in_1 = "Aluminium Fermi surface"; main_Caption_1_in_2 = NULL; main_Caption_1_in_3 = NULL; main_Caption_1_in_4 = NULL; main_Caption_1_in_5 = NULL; main_Caption_1_in_6 = 25; main_Caption_1_in_7 = NULL; main_Caption_1_in_8 = NULL; main_Caption_1_in_9 = NULL; main_Caption_1_out_1 = NULL; main_Color_6_in_2 = "black"; main_Color_6_in_3 = NULL; main_Color_6_in_4 = NULL; main_Color_6_in_5 = NULL; main_Color_6_out_1 = NULL; main_Import_1_in_1 = "fermi.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Isosurface_3_in_2 = 0.0; main_Isosurface_3_in_3 = NULL; main_Isosurface_3_in_4 = NULL; main_Isosurface_3_in_5 = NULL; main_Isosurface_3_in_6 = NULL; main_Isosurface_3_out_1 = NULL; main_Color_3_in_2 = "yellow"; main_Color_3_in_3 = NULL; main_Color_3_in_4 = "front colors"; main_Color_3_in_5 = NULL; main_Color_3_out_1 = NULL; main_Color_4_in_2 = "blue"; main_Color_4_in_3 = NULL; main_Color_4_in_4 = "back colors"; main_Color_4_in_5 = NULL; main_Color_4_out_1 = NULL; main_Translate_2_in_2 = [0 1.2 2.0]; main_Translate_2_out_1 = NULL; main_Refine_2_in_2 = 1; main_Refine_2_out_1 = NULL; main_MapToPlane_1_in_2 = NULL; main_MapToPlane_1_in_3 = [1,1,1]; main_MapToPlane_1_out_1 = NULL; main_Isosurface_2_in_2 = 0.0; main_Isosurface_2_in_3 = NULL; main_Isosurface_2_in_4 = NULL; main_Isosurface_2_in_5 = NULL; main_Isosurface_2_in_6 = NULL; main_Isosurface_2_out_1 = NULL; main_Color_5_in_2 = "black"; main_Color_5_in_3 = NULL; main_Color_5_in_4 = NULL; main_Color_5_in_5 = NULL; main_Color_5_out_1 = NULL; main_Ribbon_1_in_2 = 0.01; main_Ribbon_1_out_1 = NULL; main_Shade_1_in_2 = 0; main_Shade_1_in_3 = NULL; main_Shade_1_in_4 = NULL; main_Shade_1_in_5 = NULL; main_Shade_1_in_6 = NULL; main_Shade_1_in_7 = NULL; main_Shade_1_in_8 = NULL; main_Shade_1_out_1 = NULL; main_Translate_1_in_2 = [2.0 1.2 0]; main_Translate_1_out_1 = NULL; main_Collect_1_out_1 = NULL; main_Display_3_in_3 = "X24,,"; main_Display_3_in_4 = NULL; main_Display_3_in_5 = NULL; main_Display_3_in_6 = NULL; main_Display_3_in_7 = NULL; main_Display_3_in_8 = NULL; Executive("product version 4 4 4"); $sync main(); elk-10.4.5/examples/Fermi-surface/PaxHeaders/Fe0000644000000000000000000000013114760372377016234 xustar0030 mtime=1740764415.730366485 29 atime=1740764415.72936648 30 ctime=1740764415.730366485 elk-10.4.5/examples/Fermi-surface/Fe/0000755002504400250440000000000014760372377021034 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Fermi-surface/Fe/PaxHeaders/elk.in0000644000000000000000000000012714760372377017421 xustar0029 mtime=1740764415.73136649 29 atime=1740764415.73136649 29 ctime=1740764415.73136649 elk-10.4.5/examples/Fermi-surface/Fe/elk.in0000644002504400250440000000146114760372377022141 0ustar00dewhurstdewhurst00000000000000 ! Fermi surface of ferromagnetic bcc iron. Use XCrysDen for visualisation. ! Run code and then use ! xcrysden --bxsf FERMISURF(_UP/_DN).bxsf ! to display the spin up and down Fermi surfaces. tasks 0 102 : this generates the XCrysDen Fermi Surface .bxsf file ! 3D Fermi surface box defined in terms of reciprocal lattice vectors plot3d 0.0 0.0 0.0 : origin (first corner) 1.0 0.0 0.0 : second corner, etc. 0.0 1.0 0.0 0.0 0.0 1.0 12 12 12 : number of points in each direction spinpol .true. bfieldc 0.0 0.0 0.01 ! fairly large number of empty states required for magnetic cases nempty 8 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 sppath '../../../species/' atoms 1 'Fe.in' 1 0.0 0.0 0.0 ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/Fermi-surface/PaxHeaders/MgB20000644000000000000000000000013114760372377016431 xustar0030 mtime=1740764415.735366511 29 atime=1740764415.73136649 30 ctime=1740764415.735366511 elk-10.4.5/examples/Fermi-surface/MgB2/0000755002504400250440000000000014760372377021231 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Fermi-surface/MgB2/PaxHeaders/elk.in0000644000000000000000000000013214760372377017612 xustar0030 mtime=1740764415.733366501 30 atime=1740764415.733366501 30 ctime=1740764415.733366501 elk-10.4.5/examples/Fermi-surface/MgB2/elk.in0000644002504400250440000000144414760372377022337 0ustar00dewhurstdewhurst00000000000000 ! Fermi surface of MgB2 plotted with OpenDX. In this example, the surfaces from ! different bands are separated in the 3D plot. tasks 0 101 ngridk 6 6 4 ! plot a 2x2x2 reciprocal space cell plot3d 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0 24 24 16 avec 5.8316944 0.0 0.0 -2.9158472 5.050395498 0.0 0.0 0.0 6.65939438 sppath '../../../species/' atoms 2 : nspecies 'Mg.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'B.in' : spfname 2 : natoms; atposl below 0.3333333333 0.6666666667 0.5 0.6666666667 0.3333333333 0.5 elk-10.4.5/examples/Fermi-surface/MgB2/PaxHeaders/fermi.general0000644000000000000000000000013214760372377021150 xustar0030 mtime=1740764415.734366506 30 atime=1740764415.734366506 30 ctime=1740764415.734366506 elk-10.4.5/examples/Fermi-surface/MgB2/fermi.general0000644002504400250440000000035614760372377023676 0ustar00dewhurstdewhurst00000000000000file = FERMISURF.OUT grid = 24 x 24 x 16 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0, field1, field2 structure = 3-vector, scalar, scalar, scalar type = float, float, float, float end elk-10.4.5/examples/Fermi-surface/MgB2/PaxHeaders/fermi.net0000644000000000000000000000013214760372377020321 xustar0030 mtime=1740764415.736366516 30 atime=1740764415.735366511 30 ctime=1740764415.736366516 elk-10.4.5/examples/Fermi-surface/MgB2/fermi.net0000644002504400250440000001624214760372377023050 0ustar00dewhurstdewhurst00000000000000// // time: Mon Sep 3 18:12:53 2012 // // version: 3.2.0 (format), 4.4.4 (DX) // // // MODULE main // workspace: width = 527, height = 582 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[1]: x = 151, y = 24, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "fermi.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Select[1]: x = 240, y = 119, inputs = 3, label = Select // input[2]: defaulting = 0, visible = 1, type = 1, value = 0 // main_Select_1_out_1 = Select( main_Import_1_out_1, main_Select_1_in_2, main_Select_1_in_3 ) [instance: 1, cache: 1]; // // node Isosurface[1]: x = 182, y = 209, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // main_Isosurface_1_out_1 = Isosurface( main_Select_1_out_1, main_Isosurface_1_in_2, main_Isosurface_1_in_3, main_Isosurface_1_in_4, main_Isosurface_1_in_5, main_Isosurface_1_in_6 ) [instance: 1, cache: 1]; // // node Color[1]: x = 199, y = 297, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "red" // main_Color_1_out_1 = Color( main_Isosurface_1_out_1, main_Color_1_in_2, main_Color_1_in_3, main_Color_1_in_4, main_Color_1_in_5 ) [instance: 1, cache: 1]; // // node Select[2]: x = 319, y = 120, inputs = 3, label = Select // input[2]: defaulting = 0, visible = 1, type = 1, value = 1 // main_Select_2_out_1 = Select( main_Import_1_out_1, main_Select_2_in_2, main_Select_2_in_3 ) [instance: 2, cache: 1]; // // node Isosurface[2]: x = 310, y = 211, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // main_Isosurface_2_out_1 = Isosurface( main_Select_2_out_1, main_Isosurface_2_in_2, main_Isosurface_2_in_3, main_Isosurface_2_in_4, main_Isosurface_2_in_5, main_Isosurface_2_in_6 ) [instance: 2, cache: 1]; // // node Color[2]: x = 316, y = 299, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "yellow" // main_Color_2_out_1 = Color( main_Isosurface_2_out_1, main_Color_2_in_2, main_Color_2_in_3, main_Color_2_in_4, main_Color_2_in_5 ) [instance: 2, cache: 1]; // // node Select[3]: x = 409, y = 122, inputs = 3, label = Select // input[2]: defaulting = 0, visible = 1, type = 1, value = 2 // main_Select_3_out_1 = Select( main_Import_1_out_1, main_Select_3_in_2, main_Select_3_in_3 ) [instance: 3, cache: 1]; // // node Isosurface[3]: x = 449, y = 213, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 // main_Isosurface_3_out_1 = Isosurface( main_Select_3_out_1, main_Isosurface_3_in_2, main_Isosurface_3_in_3, main_Isosurface_3_in_4, main_Isosurface_3_in_5, main_Isosurface_3_in_6 ) [instance: 3, cache: 1]; // // node Color[3]: x = 444, y = 300, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 1, type = 32, value = "green" // main_Color_3_out_1 = Color( main_Isosurface_3_out_1, main_Color_3_in_2, main_Color_3_in_3, main_Color_3_in_4, main_Color_3_in_5 ) [instance: 3, cache: 1]; // // node Collect[1]: x = 299, y = 392, inputs = 3, label = Collect // main_Collect_1_out_1 = Collect( main_Color_1_out_1, main_Color_2_out_1, main_Color_3_out_1 ) [instance: 1, cache: 1]; // // node AutoCamera[2]: x = 422, y = 412, inputs = 9, label = AutoCamera // input[2]: defaulting = 0, visible = 1, type = 8, value = [1.0 -0.25 0.5] // input[3]: defaulting = 0, visible = 0, type = 5, value = 4.0 // input[4]: defaulting = 0, visible = 0, type = 1, value = 800 // input[6]: defaulting = 0, visible = 0, type = 8, value = [0 0 1] // main_AutoCamera_2_out_1 = AutoCamera( main_Collect_1_out_1, main_AutoCamera_2_in_2, main_AutoCamera_2_in_3, main_AutoCamera_2_in_4, main_AutoCamera_2_in_5, main_AutoCamera_2_in_6, main_AutoCamera_2_in_7, main_AutoCamera_2_in_8, main_AutoCamera_2_in_9 ) [instance: 2, cache: 1]; // // node Render[1]: x = 255, y = 507, inputs = 3, label = Render // main_Render_1_out_1 = Render( main_Collect_1_out_1, main_AutoCamera_2_out_1, main_Render_1_in_3 ) [instance: 1, cache: 1]; // // node Display[1]: x = 451, y = 520, inputs = 8, label = Display // depth: value = 24 // window: position = (0.0089,0.0231), size = 0.4240x0.5944, screen = 0 // main_Display_1_out_1[cache: 2] = Display( main_Render_1_out_1, main_Display_1_in_2, main_Display_1_in_3, main_Display_1_in_4, main_Display_1_in_5, main_Display_1_in_6, main_Display_1_in_7, main_Display_1_in_8 ) [instance: 1, cache: 1]; // network: end of macro body } main_Import_1_in_1 = "fermi.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Select_1_in_2 = 0; main_Select_1_in_3 = NULL; main_Select_1_out_1 = NULL; main_Isosurface_1_in_2 = 0.0; main_Isosurface_1_in_3 = NULL; main_Isosurface_1_in_4 = NULL; main_Isosurface_1_in_5 = NULL; main_Isosurface_1_in_6 = NULL; main_Isosurface_1_out_1 = NULL; main_Color_1_in_2 = "red"; main_Color_1_in_3 = NULL; main_Color_1_in_4 = NULL; main_Color_1_in_5 = NULL; main_Color_1_out_1 = NULL; main_Select_2_in_2 = 1; main_Select_2_in_3 = NULL; main_Select_2_out_1 = NULL; main_Isosurface_2_in_2 = 0.0; main_Isosurface_2_in_3 = NULL; main_Isosurface_2_in_4 = NULL; main_Isosurface_2_in_5 = NULL; main_Isosurface_2_in_6 = NULL; main_Isosurface_2_out_1 = NULL; main_Color_2_in_2 = "yellow"; main_Color_2_in_3 = NULL; main_Color_2_in_4 = NULL; main_Color_2_in_5 = NULL; main_Color_2_out_1 = NULL; main_Select_3_in_2 = 2; main_Select_3_in_3 = NULL; main_Select_3_out_1 = NULL; main_Isosurface_3_in_2 = 0.0; main_Isosurface_3_in_3 = NULL; main_Isosurface_3_in_4 = NULL; main_Isosurface_3_in_5 = NULL; main_Isosurface_3_in_6 = NULL; main_Isosurface_3_out_1 = NULL; main_Color_3_in_2 = "green"; main_Color_3_in_3 = NULL; main_Color_3_in_4 = NULL; main_Color_3_in_5 = NULL; main_Color_3_out_1 = NULL; main_Collect_1_out_1 = NULL; main_AutoCamera_2_in_2 = [1.0 -0.25 0.5]; main_AutoCamera_2_in_3 = 4.0; main_AutoCamera_2_in_4 = 800; main_AutoCamera_2_in_5 = NULL; main_AutoCamera_2_in_6 = [0 0 1]; main_AutoCamera_2_in_7 = NULL; main_AutoCamera_2_in_8 = NULL; main_AutoCamera_2_in_9 = NULL; main_AutoCamera_2_out_1 = NULL; main_Render_1_in_3 = NULL; main_Render_1_out_1 = NULL; main_Display_1_in_2 = NULL; main_Display_1_in_3 = "X24,,"; main_Display_1_in_4 = NULL; main_Display_1_in_5 = NULL; main_Display_1_in_6 = NULL; main_Display_1_in_7 = NULL; main_Display_1_in_8 = NULL; Executive("product version 4 4 4"); $sync main(); elk-10.4.5/examples/PaxHeaders/OEP0000644000000000000000000000013214760372377013636 xustar0030 mtime=1740764415.740366537 30 atime=1740764415.736366516 30 ctime=1740764415.740366537 elk-10.4.5/examples/OEP/0000755002504400250440000000000014760372377016435 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/OEP/PaxHeaders/HEG0000644000000000000000000000013214760372377014241 xustar0030 mtime=1740764415.739366532 30 atime=1740764415.738366527 30 ctime=1740764415.739366532 elk-10.4.5/examples/OEP/HEG/0000755002504400250440000000000014760372377017040 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/OEP/HEG/PaxHeaders/elk.in0000644000000000000000000000013214760372377015421 xustar0030 mtime=1740764415.739366532 30 atime=1740764415.739366532 30 ctime=1740764415.739366532 elk-10.4.5/examples/OEP/HEG/elk.in0000644002504400250440000000070214760372377020142 0ustar00dewhurstdewhurst00000000000000 ! Optimised effetive potential (OEP) ground state of the homogenous electron ! gas. The Wigner radius (r_s) is written to INFO.OUT. Note that the exchange ! energy is only computed during the last iteration. tasks 0 xctype -1 chgexs 10.0 ! use the unit cell of aluminium avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.75 ! note that low density gases require denser k-point grids! ngridk 2 2 2 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/OEP/PaxHeaders/Si0000644000000000000000000000013214760372377014211 xustar0030 mtime=1740764415.741366542 30 atime=1740764415.740366537 30 ctime=1740764415.741366542 elk-10.4.5/examples/OEP/Si/0000755002504400250440000000000014760372377017010 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/OEP/Si/PaxHeaders/elk.in0000644000000000000000000000013214760372377015371 xustar0030 mtime=1740764415.741366542 30 atime=1740764415.741366542 30 ctime=1740764415.741366542 elk-10.4.5/examples/OEP/Si/elk.in0000644002504400250440000000250114760372377020111 0ustar00dewhurstdewhurst00000000000000 ! Optimised effective potential calculation of silicon. An iterative proceedure ! is used to find the optimised potential [Phys. Rev. Lett. 98, 196405 (2007)]. ! Note that the exact exchange energy is calculated only during the last ! self-consistent loop, which is the reason why the final total energy is ! different from those calculated in previous loops. tasks 0 20 ! exact exchange only (no correlation) xctype -1 ! large number of OEP iterations to converge the gap maxitoep 300 ! use adaptive linear mixing mixtype 1 ! set the maximum number of self-consistent loops maxscl 40 ! large number of empty states required nempty 30 ! enable conduction band local-orbitals in order to converge unoccupied states lorbcnd .true. avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 4 4 4 ! These are the vertices to be joined for the band structure plot plot1d 7 200 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/PaxHeaders/TDDFT-time-evolution0000644000000000000000000000013214760372377017036 xustar0030 mtime=1740764415.760366641 30 atime=1740764415.742366547 30 ctime=1740764415.760366641 elk-10.4.5/examples/TDDFT-time-evolution/0000755002504400250440000000000014760372377021635 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-time-evolution/PaxHeaders/Si-ramp0000644000000000000000000000013214760372377020346 xustar0030 mtime=1740764415.747366573 30 atime=1740764415.743366553 30 ctime=1740764415.747366573 elk-10.4.5/examples/TDDFT-time-evolution/Si-ramp/0000755002504400250440000000000014760372377023145 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-time-evolution/Si-ramp/PaxHeaders/JTOT_TD.OUT0000644000000000000000000000013214760372377022163 xustar0030 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-0.2949029909E-16 495.0000000 -0.9182488474 -0.2949029909E-16 -0.2949029909E-16 495.5000000 -0.9385280283 -0.2949029909E-16 -0.2949029909E-16 496.0000000 -0.9588236807 -0.3122502257E-16 -0.3122502257E-16 496.5000000 -0.9790641933 -0.3122502257E-16 -0.3122502257E-16 497.0000000 -0.9991944214 -0.3469446952E-16 -0.3469446952E-16 497.5000000 -1.019190295 -0.3469446952E-16 -0.3469446952E-16 498.0000000 -1.039075479 -0.3469446952E-16 -0.3469446952E-16 498.5000000 -1.058901795 -0.3469446952E-16 -0.3469446952E-16 499.0000000 -1.078734277 -0.3469446952E-16 -0.3469446952E-16 499.5000000 -1.098615734 -0.3469446952E-16 -0.3469446952E-16 elk-10.4.5/examples/TDDFT-time-evolution/Si-ramp/PaxHeaders/elk.in0000644000000000000000000000013214760372377021526 xustar0030 mtime=1740764415.747366573 30 atime=1740764415.747366573 30 ctime=1740764415.747366573 elk-10.4.5/examples/TDDFT-time-evolution/Si-ramp/elk.in0000644002504400250440000000175114760372377024254 0ustar00dewhurstdewhurst00000000000000 ! Silicon exposed to an intense, linearly increasing electric field. See the ! manual for details on the 'ramp' vector potential. This is a computationally ! expensive example that is best run with MPI on a cluster. tasks 0 450 460 ! no shifting of the atomic positions for the ground-state run tshift .false. xctype 20 highq .true. nxoapwlo 1 mixtype 3 nempty 40.0 autokpt .false. tstime 500 dtimes 0.5 ! vector potential ramp parameters ! 1 - 3 : polarisation vector (including amplitude) ! 4 : start time of ramp ! 5 : linear coefficient ! 6 - 8 : quadratic, cubic and quartic coefficients ramp 1 1.0 0.0 0.0 0.0 0.0 0.001 0.0 0.0 ngridk 12 12 12 avec 5.13 5.13 0.0 5.13 0.0 5.13 0.0 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 elk-10.4.5/examples/TDDFT-time-evolution/PaxHeaders/GaAs-HHG0000644000000000000000000000013214760372377020255 xustar0030 mtime=1740764415.749366584 30 atime=1740764415.748366579 30 ctime=1740764415.749366584 elk-10.4.5/examples/TDDFT-time-evolution/GaAs-HHG/0000755002504400250440000000000014760372377023054 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-time-evolution/GaAs-HHG/PaxHeaders/elk.in0000644000000000000000000000013214760372377021435 xustar0030 mtime=1740764415.750366589 30 atime=1740764415.749366584 30 ctime=1740764415.750366589 elk-10.4.5/examples/TDDFT-time-evolution/GaAs-HHG/elk.in0000644002504400250440000000222114760372377024154 0ustar00dewhurstdewhurst00000000000000 ! High-harmonic generation in GaAs using real-time TDDFT. ! Plot the Fourier transform of the total current JTOTW.OUT to observe the ! high-harmonic resonant peaks. tasks 0 450 460 480 wrtdsk .false. ! laser pulse parameters ! 1 - 3 : polarisation vector (including amplitude) ! 4 : frequency ! 5 : phase in degrees ! 6 : chirp rate ! 7 : peak time ! 8 : full-width at half-maximum ! 9-12 : spin matrices s0,sx,sy,sz pulse 1 : number of laser pulses 1.0 0.0 0.0 0.02 0.0 0.0 2000.0 2000.0 tstime 4000.0 dtimes 0.1 tshift .false. highq .true. nempty 32 ! scissor correction of Δ=1.243 eV (see Phys. Rev. B 80, 155205 (2009)) scissor 0.0457 swidth 0.001 ngridk 12 12 12 wplot 10000 100 0 : nwplot, ngrkf, nswplot 0.0 0.5 : wplot ! use GGA xctype 20 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/TDDFT-time-evolution/PaxHeaders/Si-dielectric0000644000000000000000000000013014760372377021514 xustar0029 mtime=1740764415.75436661 30 atime=1740764415.750366589 29 ctime=1740764415.75436661 elk-10.4.5/examples/TDDFT-time-evolution/Si-dielectric/0000755002504400250440000000000014760372377024315 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-time-evolution/Si-dielectric/PaxHeaders/elk.in0000644000000000000000000000013214760372377022676 xustar0030 mtime=1740764415.752366599 30 atime=1740764415.752366599 30 ctime=1740764415.752366599 elk-10.4.5/examples/TDDFT-time-evolution/Si-dielectric/elk.in0000644002504400250440000000427714760372377025432 0ustar00dewhurstdewhurst00000000000000 ! Dielectric function of silicon calculated using real-time evolution. This is ! done with task=481 which assumes that the A-field is constant in time. The ! corresponding electric field is thus proportional to a delta function at t=0 ! and its Fourier transform is a constant in frequency. ! Note that task=480 calculates the same but without assuming that the A-field ! is constant in time. This requires computing J(w)/E(w) which is numerically ! less stable than that obtained with task=481. ! Make a plot of JTOT_TD.OUT to see how the total current in the unit cell ! varies over time. tasks 0 120 121 450 460 481 ! no shifting of the atomic positions for the ground-state run tshift .false. ! enable conduction band local-orbitals lorbcnd .true. ! scissor correction works consistently for time-evolution and linear response scissor 0.0331 ! remove the constant part of the current before the Fourier transform jtconst0 .true. nempty 10 ! larger k-point set required for good convergence ngridk 8 8 8 ! the dielectric function should be check for convergence with respect to the ! total simulation time tstime 800 ! likewise convergence should be checked against the time step dtimes 0.2 ! Task 481 requires a constant A-field which should be small enough to remain ! in the linear regime. This can be done by using a laser pulse of zero ! frequency but with a full-width at half-maximum which is much larger than the ! total simulation time (tstime). 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0.4987500000 0.2079996349 elk-10.4.5/examples/TDDFT-time-evolution/PaxHeaders/FeCo-Ehrenfest0000644000000000000000000000013214760372377021573 xustar0030 mtime=1740764415.758366631 30 atime=1740764415.757366625 30 ctime=1740764415.758366631 elk-10.4.5/examples/TDDFT-time-evolution/FeCo-Ehrenfest/0000755002504400250440000000000014760372377024372 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-time-evolution/FeCo-Ehrenfest/PaxHeaders/elk.in0000644000000000000000000000013214760372377022753 xustar0030 mtime=1740764415.759366636 30 atime=1740764415.758366631 30 ctime=1740764415.759366636 elk-10.4.5/examples/TDDFT-time-evolution/FeCo-Ehrenfest/elk.in0000644002504400250440000000365514760372377025506 0ustar00dewhurstdewhurst00000000000000 ! TDDFT time evolution of FeCo with Ehrenfest nuclear dynamics. This is a ! two-step process: first the forces under the influence of a laser pulse are ! calculated. In the second step, the same calculation is repeated but this time ! the forces are used to find the motion of the nuclei. The back-reaction of ! this nuclear motion is applied to the electronic system. ! This approach is valid only for small amplitude nuclear motion. tasks 0 ! ground-state run 450 ! generate the laser pulse A-field 460 ! time evolution with laser pulse and forces calculated 462 ! same time evolution with Ehrenfest dynamics using the previous forces ! calculate forces at each time step tforce .true. ! total simulation time tstime 400.0 ! Simulation time step, ideally about 1 attosecond. It is critically important ! to make sure that the time evolution is stable, particularly for magnetism ! which can diverge even in the absence of a laser field. Any simulation should ! be run first with a laser field of amplitude zero to make sure that all ! observables remain constant over the total simulation time. Reducing the time ! step can improve stability. dtimes 0.4 ! laser pulse parameters ! 1 - 3 : polarisation vector (including amplitude) ! 4 : frequency ! 5 : phase in degrees ! 6 : chirp rate ! 7 : peak time ! 8 : full-width at half-maximum pulse 1 : number of laser pulses 0.0 0.0 150.0 0.03 0.0 0.0 240.0 120.0 nxoapwlo 1 tshift .false. spinorb .true. bfieldc 0.0 0.0 0.001 nempty 20 ngridk 4 4 4 ! artificial strained lattice avec 0.5 0.5 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale1 6.8 scale2 6.8 scale3 7.0 sppath '../../../species/' atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'Co.in' 1 0.0 0.5 0.5 elk-10.4.5/examples/TDDFT-time-evolution/PaxHeaders/Ni-laser-pulse0000644000000000000000000000013214760372377021636 xustar0030 mtime=1740764415.760366641 30 atime=1740764415.760366641 30 ctime=1740764415.760366641 elk-10.4.5/examples/TDDFT-time-evolution/Ni-laser-pulse/0000755002504400250440000000000014760372377024435 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/TDDFT-time-evolution/Ni-laser-pulse/PaxHeaders/elk.in0000644000000000000000000000013214760372377023016 xustar0030 mtime=1740764415.761366646 30 atime=1740764415.761366646 30 ctime=1740764415.761366646 elk-10.4.5/examples/TDDFT-time-evolution/Ni-laser-pulse/elk.in0000644002504400250440000000476114760372377025550 0ustar00dewhurstdewhurst00000000000000 ! Simulation of an intense ultra-short laser pulse acting on fcc nickel. ! The laser pulse is represented by a time-dependent vector potential which is ! constructed from an arbitrary superposition of planes waves each multiplied ! with a Gaussian envelope function. ! The time-dependent vector potential and laser pulse parameters are written to ! AFIELDT.OUT and TD_INFO.OUT, respectively. The power density of the laser ! pulse is written to AFPDT.OUT. Time units are atomic, one of which is equal to ! 24.18884328 attoseconds. ! The total macroscopic current is written to the file JTOT_TD.OUT and may be ! directly plotted. The total moment magnitude as a function of time is stored ! in the file MOMENTM_TD.OUT. Observe that the moment declines considerably ! after the laser pulse has stopped. ! This example is insufficiently converged for a production run, and all ! observables should be carefully checked for convergence with respect to the ! usual parameters. tasks 0 450 460 ! no shifting of the atomic positions for the ground-state run tshift .false. ! tight ground-state convergence epspot 1.e-7 lradstp 5 rgkmax 8.0 ngridk 8 8 8 ! automatic conversion of species to LAPW + linearised l.o. instead of APW+l.o. nxoapwlo 1 ! large number of empty states required nempty 16 ! total simulation time tstime 500.0 ! Simulation time step, ideally about 1 attosecond. It is critically important ! to make sure that the time evolution is stable, particularly for magnetism ! which can diverge even in the absence of a laser field. Any simulation should ! be run first with a laser field of amplitude zero to make sure that all ! observables remain constant over the total simulation time. Reducing the time ! step can improve stability. dtimes 0.1 ! laser pulse parameters ! 1 - 3 : polarisation vector (including amplitude) ! 4 : frequency ! 5 : phase in degrees ! 6 : chirp rate ! 7 : peak time ! 8 : full-width at half-maximum pulse 1 : number of laser pulses 0.0 0.0 250.0 0.03 0.0 0.0 240.0 120.0 ! plot the 2D magnetisation every ntswrite time steps tdmag2d .true. ntswrite 100 spinpol .true. spinorb .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/PaxHeaders/hybrids0000644000000000000000000000013214760372377014657 xustar0030 mtime=1740764415.765366667 30 atime=1740764415.762366651 30 ctime=1740764415.765366667 elk-10.4.5/examples/hybrids/0000755002504400250440000000000014760372377017456 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/hybrids/PaxHeaders/Si-libxc0000644000000000000000000000013214760372377016331 xustar0030 mtime=1740764415.764366662 30 atime=1740764415.763366656 30 ctime=1740764415.764366662 elk-10.4.5/examples/hybrids/Si-libxc/0000755002504400250440000000000014760372377021130 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/hybrids/Si-libxc/PaxHeaders/elk.in0000644000000000000000000000013214760372377017511 xustar0030 mtime=1740764415.764366662 30 atime=1740764415.764366662 30 ctime=1740764415.764366662 elk-10.4.5/examples/hybrids/Si-libxc/elk.in0000644002504400250440000000112714760372377022234 0ustar00dewhurstdewhurst00000000000000 ! Hybrid functional example using libxc. Note that the DFT step should be run ! separately with task=0. Then the hybrid step should be run with task=5. ! Example by Tyrel McQueen. tasks 0 ! first run task=0 with PBE... xctype 100 101 130 !...then uncomment the following and run with task=5 for hybrid GGA ! (note that only the correlation functional is set) !xctype ! 100 0 406 lmaxo 6 gmaxvr 10.0 ngridk 2 2 2 nempty 8 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 'Si.in' 2 0.00 0.00 0.00 0.25 0.25 0.25 elk-10.4.5/examples/hybrids/PaxHeaders/Si0000644000000000000000000000013214760372377015232 xustar0030 mtime=1740764415.766366672 30 atime=1740764415.765366667 30 ctime=1740764415.766366672 elk-10.4.5/examples/hybrids/Si/0000755002504400250440000000000014760372377020031 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/hybrids/Si/PaxHeaders/elk.in0000644000000000000000000000013214760372377016412 xustar0030 mtime=1740764415.767366677 30 atime=1740764415.766366672 30 ctime=1740764415.767366677 elk-10.4.5/examples/hybrids/Si/elk.in0000644002504400250440000000057414760372377021142 0ustar00dewhurstdewhurst00000000000000 ! Hybrid functional using the native PBE functional. ! Example by Tyrel McQueen. tasks 0 5 xctype 20 hybrid .true. ! hybrid mixing parameter hybmix 0.25 lmaxo 6 gmaxvr 10.0 ngridk 2 2 2 nempty 10 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 'Si.in' 2 0.00 0.00 0.00 0.25 0.25 0.25 elk-10.4.5/examples/PaxHeaders/meta-GGA0000644000000000000000000000013214760372377014535 xustar0030 mtime=1740764415.771366698 30 atime=1740764415.767366677 30 ctime=1740764415.771366698 elk-10.4.5/examples/meta-GGA/0000755002504400250440000000000014760372377017334 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/meta-GGA/PaxHeaders/GaAs-r2SCAN0000644000000000000000000000013214760372377016336 xustar0030 mtime=1740764415.770366693 30 atime=1740764415.769366688 30 ctime=1740764415.770366693 elk-10.4.5/examples/meta-GGA/GaAs-r2SCAN/0000755002504400250440000000000014760372377021135 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/meta-GGA/GaAs-r2SCAN/PaxHeaders/elk.in0000644000000000000000000000013214760372377017516 xustar0030 mtime=1740764415.770366693 30 atime=1740764415.770366693 30 ctime=1740764415.770366693 elk-10.4.5/examples/meta-GGA/GaAs-r2SCAN/elk.in0000644002504400250440000000273614760372377022250 0ustar00dewhurstdewhurst00000000000000 ! Variational meta-GGA example using the strongly constrained and appropriately ! normed (SCAN) functional of J. Sun, A. Ruzsinszky and J. P. Perdew, ! Phys. Rev. Lett. 115, 036402 (2015). ! ! We use the re-regularised version of SCAN [J. W. Furness, A. D. Kaplan, ! J. Ning, J. P. Perdew and J. Sun, J. Phys. Chem. Lett. 2020, 11, 8208 (2020)] ! in order to improve numerical stability. ! ! The exchange-correlation potential is evaluated using so-called 'partial ! deorbitalisation', where the functional derivative δτ(r')/δρ(r) is performed ! using an approximate kinetic energy density functional (determined by ktype). ! See arXiv:2304.02363. ! ! This example requires the Libxc functional library. tasks 0 ! run ground-state 20 ! plot band structure 341 ! plot w_xc(r) = δE_xc/δτ(r) ! Libxc re-regularised SCAN functional xctype 100 497 498 ! This sets several input parameters to ensure good convergence for meta-GGA ! calculations. See the stdout of Elk for the parameters and their values. metagga .true. mixtype 1 ngridk 4 4 4 plot1d 5 500 0.0 0.0 1.0 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/meta-GGA/PaxHeaders/SiO2-deorbitalised0000644000000000000000000000013214760372377020121 xustar0030 mtime=1740764415.772366703 30 atime=1740764415.771366698 30 ctime=1740764415.772366703 elk-10.4.5/examples/meta-GGA/SiO2-deorbitalised/0000755002504400250440000000000014760372377022720 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/meta-GGA/SiO2-deorbitalised/PaxHeaders/elk.in0000644000000000000000000000013214760372377021301 xustar0030 mtime=1740764415.773366708 30 atime=1740764415.772366703 30 ctime=1740764415.773366708 elk-10.4.5/examples/meta-GGA/SiO2-deorbitalised/elk.in0000644002504400250440000000346114760372377024027 0ustar00dewhurstdewhurst00000000000000 ! Fully deorbitalised meta-GGA example. See Daniel Mejia-Rodriguez and S. B. Trickey ! Phys. Rev. B 98, 115161 (2018). ! This example requires the Libxc functional library. tasks 0 20 ! XC_MGGA_X_REVSCANL, XC_MGGA_C_SCANL xctype 100 701 702 ! This sets several input parameters to ensure good convergence for meta-GGA ! calculations. See the stdout of Elk for the parameters and their values. metagga .true. ngridk 2 2 2 mixtype 1 plot1d 5 500 : nvp1d, npp1d 0.5 0.0 0.0 : vlvp1d 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.0 0.0 0.0 avec 4.644946754 8.045283776 0.000000000 9.289893508 0.000000000 0.000000000 0.000000000 0.000000000 10.21472546 sppath '../../../species/' atoms 2 : nspecies 'Si.in' : spfname 3 : natoms; atposl, bfcmt below 0.00000000 0.46970000 0.66666667 0.00000000 0.00000000 0.00000000 0.46970000 0.53030000 0.33333333 0.00000000 0.00000000 0.00000000 0.53030000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 'O.in' : spfname 6 : natoms; atposl, bfcmt below 0.26690000 0.14660000 0.78577000 0.00000000 0.00000000 0.00000000 0.14660000 0.58650000 0.45243667 0.00000000 0.00000000 0.00000000 0.58650000 0.26690000 0.11910333 0.00000000 0.00000000 0.00000000 0.41350000 0.85340000 0.21423000 0.00000000 0.00000000 0.00000000 0.73310000 0.41350000 0.54756333 0.00000000 0.00000000 0.00000000 0.85340000 0.73310000 0.88089667 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/PaxHeaders/phonons-superconductivity0000644000000000000000000000013214760372377020500 xustar0030 mtime=1740764415.803366864 30 atime=1740764415.773366708 30 ctime=1740764415.803366864 elk-10.4.5/examples/phonons-superconductivity/0000755002504400250440000000000014760372377023277 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/GaAs-LO-TO0000644000000000000000000000013214760372377022143 xustar0030 mtime=1740764415.775366719 30 atime=1740764415.774366714 30 ctime=1740764415.775366719 elk-10.4.5/examples/phonons-superconductivity/GaAs-LO-TO/0000755002504400250440000000000014760372377024742 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/GaAs-LO-TO/PaxHeaders/elk.in0000644000000000000000000000013214760372377023323 xustar0030 mtime=1740764415.776366724 30 atime=1740764415.776366724 30 ctime=1740764415.776366724 elk-10.4.5/examples/phonons-superconductivity/GaAs-LO-TO/elk.in0000644002504400250440000000352714760372377026054 0ustar00dewhurstdewhurst00000000000000 ! Phonon dispersion of GaAs calculated with density functional perturbation ! theory (DFPT). Note the large number of radial mesh points required for ! convergence. This is because the gradients calculated in the muffin-tin ! have to be particularly accurate. ! The non-analytic term in the phonon dispersion which results in the LO-TO ! splitting is also included. This requires the additional calculation of the ! Born effective charges and the dielectric tensor. ! Note that the dynamical matrices can also be generated with the supercell ! method. To do this, simply replace task 205 with 200. tasks 0 : ground state calculation 120 : momentum matrix elements 121 : dielectric function tensor ! large number of k-points required for converging the dielectric function ngridk 16 16 16 ! larger smearing swidth also improves convergence swidth 0.005 ! uncomment the lines below to complete the calculation !ngridk ! 4 4 4 !swidth ! 0.001 !tasks ! 1 ! 208 : Born effective charges ! 205 : phonon calculation with DFPT ! 220 : phonon dispersion plot ! include the phonon non-analytic term tphnat .true. ! calculate all 3 × 3 components of the dielectric tensor noptcomp 9 ! scale up the number of radial mesh points nrmtscf 7.0 ! increase the angular momentum cut-off on the inner part of the muffin-tin lmaxi 2 ngridq 4 4 4 plot1d 7 500 0.0 0.0 1.0 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Nb-DFPT0000644000000000000000000000013014760372377021570 xustar0029 mtime=1740764415.77936674 30 atime=1740764415.777366729 29 ctime=1740764415.77936674 elk-10.4.5/examples/phonons-superconductivity/Nb-DFPT/0000755002504400250440000000000014760372377024371 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Nb-DFPT/PaxHeaders/elk.in0000644000000000000000000000013214760372377022752 xustar0030 mtime=1740764415.778366734 30 atime=1740764415.778366734 30 ctime=1740764415.778366734 elk-10.4.5/examples/phonons-superconductivity/Nb-DFPT/elk.in0000644002504400250440000000371214760372377025477 0ustar00dewhurstdewhurst00000000000000 ! This example generates a good quality phonon dispersion for bcc niobium using ! density functional perturbation theory (DFPT). The superconducting critical ! temperature is also computed using McMillan's formula and by solving the ! Eliashberg equations. ! The phonon dispersion and vertex location lines are included with this ! example in the files PHDISP.OUT and PHDLINES.OUT, respectively. tasks 0 : generate the ground-state 205 : generate the dynamical matrices with DFPT ! high-quality calculation highq .true. ! number of phonon q-points ngridq 4 4 4 ! larger cut-off required rgkmax 8.0 ngridk 12 12 12 ! larger smearing width required for stable phonon dispersion swidth 0.005 ! increase the number of muffin-tin points (for accurate gradients) nrmtscf 2.0 ! increase angular momentum cut-off on inner part of muffin-tin to improve ! accuracy of atomic force derivatives lmaxi 2 ! after all the dynamical matrix DYN---.OUT files have been calculated then ! uncomment the following lines and run again ! large k-point required for accurate electron-phonon coupling !ngridk ! 24 24 24 !tasks ! 1 : ground state with larger k-point set ! 210 : phonon DOS ! 220 : plot the phonon dispersion ! 240 : electron-phonon matrix elements ! 245 : phonon line-widths ! 250 : Eliashberg function, alpha^2F ! 260 : solving the Eliashberg equations ! number of temperature steps for Eliashberg calculation ntemp 40 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 ! use LDA equilibrium lattice constant scale 3.071 sppath '../../../species/' atoms 1 : nspecies 'Nb.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 plot1d 9 400 0.5 0.5 0.5 0.25 0.25 0.25 0.0 0.0 0.0 -0.5 0.5 0.5 -0.5 0.5 0.0 -0.75 0.25 0.25 -0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.0 elk-10.4.5/examples/phonons-superconductivity/Nb-DFPT/PaxHeaders/MCMILLAN.OUT0000644000000000000000000000013214760372377023434 xustar0030 mtime=1740764415.780366745 30 atime=1740764415.780366745 30 ctime=1740764415.780366745 elk-10.4.5/examples/phonons-superconductivity/Nb-DFPT/MCMILLAN.OUT0000644002504400250440000000052614760372377026161 0ustar00dewhurstdewhurst00000000000000 Electron-phonon coupling constant, λ : 1.053424300 Logarithmic average frequency : 0.6370229177E-03 RMS average frequency : 0.6993860014E-03 Coulomb pseudopotential, μ* : 0.1500000000 McMillan-Allen-Dynes superconducting critical temperature [Eq. 34, Phys. Rev. B 12, 905 (1975)] (kelvin) : 12.44672586 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Si-DFPT0000644000000000000000000000013014760372377021604 xustar0029 mtime=1740764415.78136675 30 atime=1740764415.780366745 29 ctime=1740764415.78136675 elk-10.4.5/examples/phonons-superconductivity/Si-DFPT/0000755002504400250440000000000014760372377024405 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Si-DFPT/PaxHeaders/elk.in0000644000000000000000000000013214760372377022766 xustar0030 mtime=1740764415.782366755 30 atime=1740764415.782366755 30 ctime=1740764415.782366755 elk-10.4.5/examples/phonons-superconductivity/Si-DFPT/elk.in0000644002504400250440000000247114760372377025514 0ustar00dewhurstdewhurst00000000000000 ! Phonon dispersion of silicon. ! You can submit the same job (with task=205) on as many machines as you like, ! but they must be be able to see the same directory. Each machine with compute ! a row of a particular dynamical matrix. When run with task=220, the code ! assembles all the pieces to construct the dynamical matrices throughout the ! Brillouin zone. ! The final output (PHDISP.OUT and PHDLINES.OUT) is included with this example. tasks 0 205 220 ! scale the number of radial mesh points in the muffin-tins; this is so that ! gradients are accurately calculated nrmtscf 4 ! increase angular momentum cut-off on inner part of muffin-tin lmaxi 2 ! phonon q-point grid ngridq 4 4 4 ! k-point grid should be commensurate with the q-point grid ngridk 4 4 4 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ! These are the vertices to be joined for the phonon dispersion plot plot1d 7 200 : nvp1d, npp1d 1.0 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/hBN-LO-TO0000644000000000000000000000013114760372377021776 xustar0030 mtime=1740764415.784366766 29 atime=1740764415.78336676 30 ctime=1740764415.784366766 elk-10.4.5/examples/phonons-superconductivity/hBN-LO-TO/0000755002504400250440000000000014760372377024576 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/hBN-LO-TO/PaxHeaders/elk.in0000644000000000000000000000013214760372377023157 xustar0030 mtime=1740764415.784366766 30 atime=1740764415.784366766 30 ctime=1740764415.784366766 elk-10.4.5/examples/phonons-superconductivity/hBN-LO-TO/elk.in0000644002504400250440000000554014760372377025705 0ustar00dewhurstdewhurst00000000000000 ! Phonon dispersion of hexagonal boron nitride (hBC) which includes the LO-TO ! splitting at Γ. The calculation uses density functional perturbation theory ! (DFPT) to determine the dynamical matrices. The Born effective charges and the ! dielectric function also have to be calculated for the non-analytic term in ! the phonon dispersion. ! Note that the dynamical matrices can also be generated with the supercell ! method. To do this, simply replace task 205 with 200. tasks 0 : ground state calculation 120 : momentum matrix elements 121 : dielectric function ! large k-point set required to converge the dielectric function tensor ngridk 12 12 12 ! larger smearing swidth also improves convergence swidth 0.005 ! uncomment the lines below to continue the calculation !ngridk ! 8 8 4 !swidth ! 0.001 !tasks ! 1 ! 208 : Born effective charges ! 205 : phonon dynamical matrices using DFPT ! 220 : phonon dispersion plot ! include the phonon non-analytic term tphnat .true. ! calculate all 3 × 3 components of the dielectric tensor noptcomp 9 ! angular momentum cut-off on the inner part of the muffin-tin lmaxi 2 ! large number of radial mesh points required for accurate derivatives nrmtscf 2.0 ngridq 4 4 2 plot1d 5 500 0.0 0.0 0.0 : Γ 0.5 0.0 0.0 : M 0.666666666667 0.333333333333 0.0 : K 0.0 0.0 0.0 : Γ 0.0 0.0 0.5 : A ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : P63/mmc ! Hall symbol : -P 6c 2c ! Schoenflies symbol : D6h^4 ! space group number : 194 ! lattice constants (a,b,c) : 4.743210000 4.743210000 12.64227000 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 120.0000000 ! number of conventional unit cells : 1 1 1 ! reduction to primitive cell : T ! Wyckoff positions : ! species : 1, B ! 0.3333333333 0.6666666667 0.2500000000 ! species : 2, N ! 0.3333333333 0.6666666667 0.7500000000 avec 2.371605000 4.107740355 0.000000000 4.743210000 0.000000000 0.000000000 0.000000000 0.000000000 12.64227000 sppath '../../../species/' atoms 2 : nspecies 'B.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.25000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.75000000 0.00000000 0.00000000 0.00000000 'N.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.75000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.25000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Al-DFPT0000644000000000000000000000013214760372377021567 xustar0030 mtime=1740764415.786366776 30 atime=1740764415.785366771 30 ctime=1740764415.786366776 elk-10.4.5/examples/phonons-superconductivity/Al-DFPT/0000755002504400250440000000000014760372377024366 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Al-DFPT/PaxHeaders/elk.in0000644000000000000000000000013214760372377022747 xustar0030 mtime=1740764415.787366781 30 atime=1740764415.786366776 30 ctime=1740764415.787366781 elk-10.4.5/examples/phonons-superconductivity/Al-DFPT/elk.in0000644002504400250440000000366514760372377025503 0ustar00dewhurstdewhurst00000000000000 ! Phonon spectrum and solving the Eliashberg equations to find the temperature- ! dependent superconducting gap. This uses density functional perturbation ! theory (DFPT) to calculate the phonon modes. ! You can submit the same phonon job (task=205) on as many machines as you like, ! but they must be be able to see the same directory. Each machine will compute ! a row of a particular dynamical matrix. The code assembles all the pieces to ! construct the dynamical and electron-phonon coupling matrices throughout the ! Brillouin zone. ! Example by Antonio Sanna. tasks 0 205 ! phonon q-point grid ngridq 4 4 4 ! add extra local-orbitals for accurate electron-phonon coupling nxlo 1 ! increase angular momentum cut-off on inner part of muffin-tin to improve the ! accuracy of atomic force derivatives lmaxi 2 ngridk 8 8 8 ! larger smearing width required for stable phonon dispersion swidth 0.005 stype 1 ! increase the number of muffin-tin points (for accurate gradients) nrmtscf 1.5 ! uncomment the following lines for electron-phonon and Eliashberg calculations !ngridk ! 28 28 28 !tasks ! 1 : ground-state run ! 210 : phonon DOS ! 220 : phonon dispersion ! 240 : electron-phonon matrix elements ! 245 : phonon line-widths ! 250 : Eliashberg function, alpha^2F ! 260 : solving the Eliashberg equations ! number of temperature steps for Eliashberg calculation ntemp 80 ! use Broyden mixing mixtype 3 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 ! we use the LDA equilibrium lattice constant scale 3.7653 sppath '../../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 plot1d 4 200 : nvp1d, npp1d 0.0 0.0 0.0 : vlvp1d 0.5 0.5 0.0 1.0 0.0 0.0 0.5 0.0 0.0 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Nb-supercell0000644000000000000000000000013214760372377023033 xustar0030 mtime=1740764415.789366791 30 atime=1740764415.787366781 30 ctime=1740764415.789366791 elk-10.4.5/examples/phonons-superconductivity/Nb-supercell/0000755002504400250440000000000014760372377025632 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Nb-supercell/PaxHeaders/elk.in0000644000000000000000000000013214760372377024213 xustar0030 mtime=1740764415.789366791 30 atime=1740764415.789366791 30 ctime=1740764415.789366791 elk-10.4.5/examples/phonons-superconductivity/Nb-supercell/elk.in0000644002504400250440000000666014760372377026745 0ustar00dewhurstdewhurst00000000000000 ! Example of how to determine the electron-phonon coupling parameters and ! superconducting transition temperature T_c. ! Note that these calculations are very time-consuming and require many ! computers sharing a common directory to run efficiently. It is also important ! to make sure the results are converged with respect to the various input ! parameters and err on the side of caution. Electron-phonon coupling is still ! an experimental feature at this stage. ! Follow the steps below for niobium on a 4x4x4 q-point grid. This is a time- ! consuming example, so the main results are included in this directory. avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 ! LDA equilibrium lattice parameter scale 3.071 sppath '../../../species/' atoms 1 : nspecies 'Nb.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 ! use efficient Broyden mixing mixtype 3 ! larger smearing width required swidth 0.01 !--------------------------------------------------------------------------! ! Step 1: Compute the dynamical matrices and potential derivatives ! !--------------------------------------------------------------------------! ! This step should be run on as many computers as possible which share the same ! directory on a networked file system - just keep submitting jobs to the queue ! from the same directory. As usual, each job can be individually parallel ! using OpenMP. ! The code works by determining which DYN_Qqqqq_qqqq_qqqq_Sss_Aaa_Pp.OUT files ! need to be calculated. These files contain a single row of a dynamical matrix. ! If a calculation fails to complete, just delete that particular DYN file and ! re-run the code. All the DYN files must be calculated before proceeding to the ! next step. tasks 200 ! high-quality calculation highq .true. ! the q-point grid ngridq 4 4 4 ! this is an important parameter which fixes the k-point density irrespective ! of the size of the phonon supercell radkpt 50.0 !-----------------------------------------------------------------------! ! Step 2: Phonon dispersion curves and electron-phonon coupling ! !-----------------------------------------------------------------------! ! This should be run on one computer. You can plot the dispersion curves in the ! file PHDISP.OUT along with lines corresponding to high symmetry points stored ! in PHDLINES.OUT. The phonon linewidths along the same directions are in the ! file PHLWIDTH.OUT (PHLWLINES.OUT). The electron-phonon coupling parameter, ! lambda, and the estimated T_c is stored in MCMILLAN.OUT. You can also plot the ! Eliashberg function in ALPHA2F.OUT. Compare with the results of Bauer et al. ! in PRB 57, 11276 (1998). ! Uncomment the tasks below and run. !tasks ! 0 ! ground-state run ! 220 ! plot the phonon dispersion ! 240 ! generate the q-dependent phonon linewidths and coupling constants ! 245 ! plot the phonon linewidths ! 250 ! Eliashberg function, coupling constant, and superconducting T_c ! fine k-point grid required for accurate electron-phonon coupling; it should ! also be commensurate with the q-point grid ngridk 32 32 32 ! vertex location lines for the dispersion curves and phonon linewidths plot1d 9 400 0.5 0.5 0.5 0.25 0.25 0.25 0.0 0.0 0.0 -0.5 0.5 0.5 -0.5 0.5 0.0 -0.75 0.25 0.25 -0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.0 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/NiTe20000644000000000000000000000013214760372377021421 xustar0030 mtime=1740764415.791366802 30 atime=1740764415.790366797 30 ctime=1740764415.791366802 elk-10.4.5/examples/phonons-superconductivity/NiTe2/0000755002504400250440000000000014760372377024220 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/NiTe2/PaxHeaders/elk.in0000644000000000000000000000013214760372377022601 xustar0030 mtime=1740764415.791366802 30 atime=1740764415.791366802 30 ctime=1740764415.791366802 elk-10.4.5/examples/phonons-superconductivity/NiTe2/elk.in0000644002504400250440000000410314760372377025321 0ustar00dewhurstdewhurst00000000000000 ! This example generates a phonon dispersion for the superconductor NiTe2 using ! density functional perturbation theory (DFPT). The superconducting critical ! temperature is also computed using McMillan's formula and by solving the ! Eliashberg equations. ! Example thanks to Jerry Li. tasks 0 : ground state run 205 : compute the dynamical matrices ! increase the number of radial points in the muffin-tin for accurate gradients nrmtscf 12.0 ! increase the angular momentum cut-off on the inner part of the muffin-tin lmaxi 3 ! reduce Broyden mixing parameter broydpm 0.04 0.01 ! number of phonon q-points ngridq 2 2 2 ! the k-point grid has to be commensurate with the q-point grid ngridk 8 8 8 rgkmax 8.0 gmaxvr 16.0 nxlo 1 lmaxo 8 swidth 0.005 autolinengy .true. ! after all the dynamical matrix DYN---.OUT files have been calculated then ! uncomment the following lines and run again !ngridk ! 24 24 24 !tasks ! 1 : ground state with larger k-point set ! 210 : phonon DOS ! 220 : plot the phonon dispersion ! 240 : electron-phonon matrix elements ! 245 : phonon line-widths ! 250 : Eliashberg function, alpha^2F plot1d 8 400 : nvp1d, npp1d 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.3333 0.3333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.5000 0.0000 0.5000 0.3333 0.3333 0.5000 0.0000 0.0000 0.5000 avec 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.3864166672 scale 7.3083546493 sppath '../../../species/' atoms 2 : nspecies 'Te.in' : spfname 2 0.333333333333333 0.666666666666667 0.241916750000000 0.00000000 0.00000000 0.00000000 0.666666666666667 0.333333333333333 0.758083250000000 0.00000000 0.00000000 0.00000000 'Ni.in' : spfname 1 0.000000000000000 0.000000000000000 0.000000000000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Al-supercell0000644000000000000000000000013214760372377023030 xustar0030 mtime=1740764415.793366812 30 atime=1740764415.792366807 30 ctime=1740764415.793366812 elk-10.4.5/examples/phonons-superconductivity/Al-supercell/0000755002504400250440000000000014760372377025627 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Al-supercell/PaxHeaders/elk.in0000644000000000000000000000013214760372377024210 xustar0030 mtime=1740764415.794366818 30 atime=1740764415.793366812 30 ctime=1740764415.794366818 elk-10.4.5/examples/phonons-superconductivity/Al-supercell/elk.in0000644002504400250440000000354714760372377026743 0ustar00dewhurstdewhurst00000000000000 ! Phonon spectrum and solving the Eliashberg equations to find the temperature- ! dependent superconducting gap. This example uses finite displacements and a ! supercell to determine the phonon modes. ! You can submit the same phonon job (task=200) on as many machines as you like, ! but they must be be able to see the same directory. Each machine will compute ! a row of a particular dynamical matrix. The code assembles all the pieces to ! construct the dynamical and electron-phonon coupling matrices throughout the ! Brillouin zone. ! Example by Antonio Sanna. tasks 200 ! phonon q-point grid ngridq 4 4 4 ! add extra local-orbitals for accurate electron-phonon coupling nxlo 1 swidth 0.005 stype 1 ! uncomment the following lines for electron-phonon and Eliashberg calculations !tasks ! 0 : ground-state run ! 210 : phonon DOS ! 220 : phonon dispersion ! 240 : electron-phonon matrix elements ! 245 : phonon line-widths ! 250 : Eliashberg function, alpha^2F ! 260 : solving the Eliashberg equations ! number of temperature steps for Eliashberg calculation ntemp 80 ! k-point grid density is determined by the radius radkpt ! (only used for the phonon calculation) radkpt 40.0 ! fine k-point mesh required for the electron-phonon coupling (must be ! commensurate with q-point mesh) ngridk 24 24 24 ! use Broyden mixing mixtype 3 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 ! we use the LDA equilibrium lattice constant scale 3.7653 sppath '../../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 plot1d 4 200 : nvp1d, npp1d 0.0 0.0 0.0 : vlvp1d 0.5 0.5 0.0 1.0 0.0 0.0 0.5 0.0 0.0 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Ni-supercell0000644000000000000000000000013214760372377023042 xustar0030 mtime=1740764415.799366843 30 atime=1740764415.794366818 30 ctime=1740764415.799366843 elk-10.4.5/examples/phonons-superconductivity/Ni-supercell/0000755002504400250440000000000014760372377025641 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Ni-supercell/PaxHeaders/PHDISP.OUT0000644000000000000000000000013214760372377024477 xustar0030 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0.1150846009E-02 2.029428596 0.1148955129E-02 2.039613322 0.1146925270E-02 2.049798047 0.1144756636E-02 2.059982773 0.1142449440E-02 2.070167499 0.1140003897E-02 2.080352225 0.1137420223E-02 2.090536951 0.1134698637E-02 2.100721677 0.1131839355E-02 2.110906402 0.1128842591E-02 2.121091128 0.1125708554E-02 2.131275854 0.1122437446E-02 2.141460580 0.1119029461E-02 2.151645306 0.1115484786E-02 2.161830031 0.1111803593E-02 2.172014757 0.1107986042E-02 2.182199483 0.1104032280E-02 2.192384209 0.1099942436E-02 2.202568935 0.1095716622E-02 2.212753660 0.1091354932E-02 2.222938386 0.1086857440E-02 2.233123112 0.1082224198E-02 2.243307838 0.1077455237E-02 2.253492564 0.1072550563E-02 2.263677289 0.1067510160E-02 2.273862015 0.1062333988E-02 2.284046741 0.1057021981E-02 2.294231467 0.1051574047E-02 2.304416193 0.1053230117E-02 2.314600918 0.1057499554E-02 2.324785644 0.1061588700E-02 2.334970370 0.1065484368E-02 2.345155096 0.1069173586E-02 2.355339822 0.1072643604E-02 2.365524547 0.1075881905E-02 2.375709273 0.1078876211E-02 2.385893999 0.1081614497E-02 2.396078725 0.1084084996E-02 2.406263451 0.1086276207E-02 2.416448176 0.1088176907E-02 2.426632902 0.1089776153E-02 2.436817628 0.1091063295E-02 2.447002354 0.1092027982E-02 2.457187080 0.1092660168E-02 2.467371806 0.1092950123E-02 2.477556531 0.1092888433E-02 2.487741257 0.1092466018E-02 2.497925983 0.1091674127E-02 2.508110709 0.1090504354E-02 2.518295435 0.1088948641E-02 2.528480160 0.1086999282E-02 2.538664886 0.1084648935E-02 2.548849612 0.1081890624E-02 2.559034338 0.1078717746E-02 2.569219064 0.1075124078E-02 2.579403789 0.1071103780E-02 2.589588515 0.1066651403E-02 2.599773241 0.1061761894E-02 2.609957967 0.1056430598E-02 2.620142693 0.1050653266E-02 2.630327418 0.1044426060E-02 2.640512144 0.1037745551E-02 2.650696870 0.1030608731E-02 2.660881596 0.1023013013E-02 2.671066322 0.1014956230E-02 2.681251047 0.1006436645E-02 2.691435773 0.9974529505E-03 2.701620499 0.9880042695E-03 2.711805225 0.9780901587E-03 2.721989951 0.9677106099E-03 2.732174676 0.9568660507E-03 2.742359402 0.9455573456E-03 2.752544128 0.9337857958E-03 2.762728854 0.9215531395E-03 2.772913580 0.9088615513E-03 2.783098305 0.8957136408E-03 2.793283031 0.8821124519E-03 2.803467757 0.8680614606E-03 2.813652483 0.8535645726E-03 2.823837209 0.8386261209E-03 2.834021935 0.8232508628E-03 2.844206660 0.8074439759E-03 2.854391386 0.7912110543E-03 2.864576112 0.7745581042E-03 2.874760838 0.7574915390E-03 2.884945564 0.7400181739E-03 2.895130289 0.7221452202E-03 2.905315015 0.7038802791E-03 2.915499741 0.6852313348E-03 2.925684467 0.6662067480E-03 2.935869193 0.6468152477E-03 2.946053918 0.6270659240E-03 2.956238644 0.6069682194E-03 2.966423370 0.5865319202E-03 2.976608096 0.5657671472E-03 2.986792822 0.5446843468E-03 2.996977547 0.5232942803E-03 3.007162273 0.5016080146E-03 3.017346999 0.4796369109E-03 3.027531725 0.4573926141E-03 3.037716451 0.4348870416E-03 3.047901176 0.4121323717E-03 3.058085902 0.3891410316E-03 3.068270628 0.3659256853E-03 3.078455354 0.3424992213E-03 3.088640080 0.3188747398E-03 3.098824805 0.2950655398E-03 3.109009531 0.2710851058E-03 3.119194257 0.2469470943E-03 3.129378983 0.2226653205E-03 3.139563709 0.1982537444E-03 3.149748434 0.1737264566E-03 3.159933160 0.1490976643E-03 3.170117886 0.1243816772E-03 3.180302612 0.9959289295E-04 3.190487338 0.7474578252E-04 3.200672064 0.4985487587E-04 3.210856789 0.2493474715E-04 3.221041515 -0.3394132962E-10 3.221041515 -0.3394132962E-10 3.231254349 0.2795954070E-04 3.241467184 0.5589940460E-04 3.251680018 0.8379994864E-04 3.261892852 0.1116415972E-03 3.272105686 0.1394048755E-03 3.282318521 0.1670704431E-03 3.292531355 0.1946191269E-03 3.302744189 0.2220319537E-03 3.312957023 0.2492901828E-03 3.323169858 0.2763753375E-03 3.333382692 0.3032692364E-03 3.343595526 0.3299540244E-03 3.353808360 0.3564122022E-03 3.364021195 0.3826266559E-03 3.374234029 0.4085806852E-03 3.384446863 0.4342580308E-03 3.394659698 0.4596429013E-03 3.404872532 0.4847199987E-03 3.415085366 0.5094745426E-03 3.425298200 0.5338922937E-03 3.435511035 0.5579595760E-03 3.445723869 0.5816632978E-03 3.455936703 0.6049909708E-03 3.466149537 0.6279307287E-03 3.476362372 0.6504713437E-03 3.486575206 0.6726022415E-03 3.496788040 0.6943135155E-03 3.507000874 0.7155959382E-03 3.517213709 0.7364409719E-03 3.527426543 0.7568407771E-03 3.537639377 0.7767882198E-03 3.547852211 0.7962768758E-03 3.558065046 0.8153010344E-03 3.568277880 0.8338556996E-03 3.578490714 0.8519365893E-03 3.588703548 0.8695401325E-03 3.598916383 0.8866634648E-03 3.609129217 0.9033044218E-03 3.619342051 0.9194615301E-03 3.629554885 0.9351339963E-03 3.639767720 0.9503216946E-03 3.649980554 0.9650251511E-03 3.660193388 0.9792455273E-03 3.670406222 0.9929846003E-03 3.680619057 0.1006244742E-02 3.690831891 0.1019028895E-02 3.701044725 0.1031340550E-02 3.711257560 0.1043183713E-02 3.721470394 0.1054562881E-02 3.731683228 0.1065483012E-02 3.741896062 0.1075949485E-02 3.752108897 0.1085968074E-02 3.762321731 0.1095544906E-02 3.772534565 0.1104686425E-02 3.782747399 0.1113399356E-02 3.792960234 0.1121690661E-02 3.803173068 0.1129567499E-02 3.813385902 0.1137037185E-02 3.823598736 0.1144107146E-02 3.833811571 0.1150784878E-02 3.844024405 0.1157077904E-02 3.854237239 0.1162993726E-02 3.864450073 0.1168539785E-02 3.874662908 0.1173723417E-02 3.884875742 0.1178551808E-02 3.895088576 0.1183031954E-02 3.905301410 0.1187170619E-02 3.915514245 0.1190974296E-02 3.925727079 0.1194449164E-02 3.935939913 0.1197601059E-02 3.946152747 0.1200435434E-02 3.956365582 0.1202957325E-02 3.966578416 0.1205171326E-02 3.976791250 0.1207081557E-02 3.987004084 0.1208691641E-02 3.997216919 0.1210004682E-02 4.007429753 0.1211023246E-02 4.017642587 0.1211749343E-02 4.027855422 0.1212184421E-02 4.038068256 0.1212329350E-02 elk-10.4.5/examples/phonons-superconductivity/Ni-supercell/PaxHeaders/PHDLINES.OUT0000644000000000000000000000013214760372377024716 xustar0030 mtime=1740764415.798366838 30 atime=1740764415.798366838 30 ctime=1740764415.798366838 elk-10.4.5/examples/phonons-superconductivity/Ni-supercell/PHDLINES.OUT0000644002504400250440000000062014760372377027436 0ustar00dewhurstdewhurst00000000000000 0.000000000 -0.9092470720E-03 0.000000000 0.1818494042E-02 0.9434212173 -0.9092470720E-03 0.9434212173 0.1818494042E-02 1.886842435 -0.9092470720E-03 1.886842435 0.1818494042E-02 3.221041515 -0.9092470720E-03 3.221041515 0.1818494042E-02 4.038068256 -0.9092470720E-03 4.038068256 0.1818494042E-02 elk-10.4.5/examples/phonons-superconductivity/Ni-supercell/PaxHeaders/elk.in0000644000000000000000000000013214760372377024222 xustar0030 mtime=1740764415.800366849 30 atime=1740764415.799366843 30 ctime=1740764415.800366849 elk-10.4.5/examples/phonons-superconductivity/Ni-supercell/elk.in0000644002504400250440000000202014760372377026736 0ustar00dewhurstdewhurst00000000000000 ! Ferromagnetic nickel phonon example. Note that 'task=200' can be run on as ! many computers as you like, but within the same network file system (NFS) ! directory. Once all the DYN_Qqqqq_qqqq_qqqq_Sss_Aaa_Pp.OUT files are ! generated, run 'task=220' to generate the phonon dispersion and compare to ! arXiv:cond-mat/0609352v1. A previously calculated dispersion has been included ! in this directory. tasks 200 rgkmax 8.2 lmaxapw 8 beta0 0.01 ! this variable determines the density of k-points for the phonon calculation radkpt 50.0 ngridq 4 4 4 epspot 5.e-7 nempty 8 spinpol .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt plot1d 5 400 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.0 -0.5 0.0 0.0 0.0 0.5 0.0 0.0 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/MgB2-DFPT0000644000000000000000000000013214760372377021762 xustar0030 mtime=1740764415.802366859 30 atime=1740764415.800366849 30 ctime=1740764415.802366859 elk-10.4.5/examples/phonons-superconductivity/MgB2-DFPT/0000755002504400250440000000000014760372377024561 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/MgB2-DFPT/PaxHeaders/elk.in0000644000000000000000000000013214760372377023142 xustar0030 mtime=1740764415.802366859 30 atime=1740764415.802366859 30 ctime=1740764415.802366859 elk-10.4.5/examples/phonons-superconductivity/MgB2-DFPT/elk.in0000644002504400250440000000327214760372377025670 0ustar00dewhurstdewhurst00000000000000 ! This example generates a phonon dispersion for the superconductor MgB2 using ! density functional perturbation theory (DFPT). The superconducting critical ! temperature is also computed using McMillan's formula and by solving the ! Eliashberg equations. tasks 0 : ground state run 205 : compute the dynamical matrices wrtdsk .false. ! number of phonon q-points ngridq 4 4 4 ! the k-point grid has to be commensurate with the q-point grid ngridk 8 8 8 ! larger smearing width required for stable phonon dispersion swidth 0.005 stype 1 ! increase the number of muffin-tin points (for accurate gradients) nrmtscf 2 ! increase angular momentum cut-off on the inner part of the muffin-tin to ! improve accuracy of the atomic force derivatives lmaxi 3 ! after all the dynamical matrix DYN---.OUT files have been calculated then ! uncomment the following lines and run again !ngridk ! 24 24 24 !tasks ! 1 : ground state with larger k-point set ! 210 : phonon DOS ! 220 : plot the phonon dispersion ! 240 : electron-phonon matrix elements ! 245 : phonon line-widths ! 250 : Eliashberg function, alpha^2F plot1d 5 1000 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.5 avec 5.83170 0.000000000 0.0000 -2.91585 5.050400347 0.0000 0.00000 0.000000000 6.6594 sppath '../../../species/' atoms 2 : nspecies 'Mg.in' : spfname 1 : natoms; atposl below 0.00000000 0.00000000 0.00000000 'B.in' 2 0.33333333 0.66666667 0.50000000 0.66666667 0.33333333 0.50000000 elk-10.4.5/examples/phonons-superconductivity/PaxHeaders/Pb-DFPT0000644000000000000000000000013214760372377021574 xustar0030 mtime=1740764415.804366869 30 atime=1740764415.803366864 30 ctime=1740764415.804366869 elk-10.4.5/examples/phonons-superconductivity/Pb-DFPT/0000755002504400250440000000000014760372377024373 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/phonons-superconductivity/Pb-DFPT/PaxHeaders/elk.in0000644000000000000000000000013214760372377022754 xustar0030 mtime=1740764415.804366869 30 atime=1740764415.804366869 30 ctime=1740764415.804366869 elk-10.4.5/examples/phonons-superconductivity/Pb-DFPT/elk.in0000644002504400250440000000245514760372377025504 0ustar00dewhurstdewhurst00000000000000 ! Calculation of electron-phonon coupling and superconductivity in lead using ! density functional perturbation theory (DFPT). tasks 0 : ground-state run 205 : dynamical matrices and density derivatives with DFPT wrtdsk .false. ngridq 4 4 4 ! large number of muffin-tin points required for accurate derivatives nrmtscf 4 ! increase angular momentum cut-off on inner part of muffin-tin lmaxi 3 ! large cut-off required for lead rgkmax 8.0 ! add extra local-orbitals for accurate electron-phonon coupling nxlo 2 ngridk 12 12 12 ! larger smearing width required for stable phonon dispersion swidth 0.005 stype 1 ! Uncomment the following lines and run to determine the electron-phonon ! coupling and superconducting T_c. !ngridk ! 24 24 24 !tasks ! 1 ! 210 ! 220 ! 240 ! 245 ! 250 avec 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 scale 9.3541 sppath '../../../species/' atoms 1 : nspecies 'Pb.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 plot1d 7 200 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.25 -0.25 0.5 0.0 0.0 elk-10.4.5/examples/PaxHeaders/piezoelectric0000644000000000000000000000013014760372377016052 xustar0029 mtime=1740764415.80636688 30 atime=1740764415.805366874 29 ctime=1740764415.80636688 elk-10.4.5/examples/piezoelectric/0000755002504400250440000000000014760372377020653 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/piezoelectric/PaxHeaders/hBN0000644000000000000000000000013114760372377016522 xustar0030 mtime=1740764415.807366885 29 atime=1740764415.80636688 30 ctime=1740764415.807366885 elk-10.4.5/examples/piezoelectric/hBN/0000755002504400250440000000000014760372377021322 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/piezoelectric/hBN/PaxHeaders/elk.in0000644000000000000000000000013014760372377017701 xustar0029 mtime=1740764415.80836689 30 atime=1740764415.807366885 29 ctime=1740764415.80836689 elk-10.4.5/examples/piezoelectric/hBN/elk.in0000644002504400250440000000304214760372377022424 0ustar00dewhurstdewhurst00000000000000 ! This generates the piezoelectric tensor of hexagonal boron nitride. tasks 380 highq .true. ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : P63/mmc ! Hall symbol : -P 6c 2c ! Schoenflies symbol : D6h^4 ! space group number : 194 ! lattice constants (a,b,c) : 4.743210000 4.743210000 12.64227000 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 120.0000000 ! number of conventional unit cells : 1 1 1 ! reduction to primitive cell : T ! Wyckoff positions : ! species : 1, B ! 0.3333333333 0.6666666667 0.2500000000 ! species : 2, N ! 0.3333333333 0.6666666667 0.7500000000 avec 2.371605000 4.107740355 0.000000000 4.743210000 0.000000000 0.000000000 0.000000000 0.000000000 12.64227000 sppath '../../../species/' atoms 2 : nspecies 'B.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.25000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.75000000 0.00000000 0.00000000 0.00000000 'N.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.75000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.25000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/PaxHeaders/batch-calculations0000644000000000000000000000013114760372377016752 xustar0030 mtime=1740764415.815366926 29 atime=1740764415.80836689 30 ctime=1740764415.815366926 elk-10.4.5/examples/batch-calculations/0000755002504400250440000000000014760372377021552 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/batch-calculations/PaxHeaders/spin-spiral0000644000000000000000000000013214760372377021214 xustar0030 mtime=1740764415.812366911 30 atime=1740764415.810366901 30 ctime=1740764415.812366911 elk-10.4.5/examples/batch-calculations/spin-spiral/0000755002504400250440000000000014760372377024013 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/batch-calculations/spin-spiral/PaxHeaders/elk.in0000644000000000000000000000013214760372377022374 xustar0030 mtime=1740764415.811366906 30 atime=1740764415.811366906 30 ctime=1740764415.811366906 elk-10.4.5/examples/batch-calculations/spin-spiral/elk.in0000644002504400250440000000235714760372377025125 0ustar00dewhurstdewhurst00000000000000 ! Batch calculation of the spin-spiral state of γ-Fe. The output data is stored ! in a standard format in the file VARIABLES.OUT. ! To extract the x-component of the spin-spiral q-vector in Cartesian ! coordinates use: ! ! sed -n '/\bvqcss\b/{n;n;p}' VARIABLES.OUT > vqcss ! ! and to extract the corresponding total energies use: ! ! sed -n '/\bengytot\b/{n;n;p}' VARIABLES.OUT > engytot ! ! These can be combined into a single file using: ! ! paste vqcss engytot > e_vs_q ! ! which can be plotted. ! run several consecutive ground-state calculations tasks 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 batch .true. wrtdsk .false. spinsprl .true. ! spin-spiral q-vector (x-direction) and increment in lattice coordinates vqlss 0.0 0.0 0.0 0.03 0.03 0.0 ! enable high-quality settings highq .true. ! spiral magnetic field along q with perpendicular component only bfieldc 0.01 0.0 0.0 ! fcc lattice avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.375 sppath '../../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/batch-calculations/spin-spiral/PaxHeaders/e_vs_q0000644000000000000000000000013214760372377022470 xustar0030 mtime=1740764415.812366911 30 atime=1740764415.812366911 30 ctime=1740764415.812366911 elk-10.4.5/examples/batch-calculations/spin-spiral/e_vs_q0000644002504400250440000000147414760372377025220 0ustar00dewhurstdewhurst00000000000000 0.00000000000 -1270.57813430 0.558505360638E-01 -1270.57816082 0.111701072128 -1270.57818027 0.167551608191 -1270.57829904 0.223402144255 -1270.57849428 0.279252680319 -1270.57868777 0.335103216383 -1270.57888266 0.390953752447 -1270.57914167 0.446804288511 -1270.57944851 0.502654824574 -1270.57968396 0.558505360638 -1270.57976899 0.614355896702 -1270.57977670 0.670206432766 -1270.57969384 0.726056968830 -1270.57953381 0.781907504893 -1270.57939773 0.837758040957 -1270.57932521 0.893608577021 -1270.57933866 0.949459113085 -1270.57935348 elk-10.4.5/examples/batch-calculations/PaxHeaders/DFT+U0000644000000000000000000000013214760372377017570 xustar0030 mtime=1740764415.814366921 30 atime=1740764415.813366916 30 ctime=1740764415.814366921 elk-10.4.5/examples/batch-calculations/DFT+U/0000755002504400250440000000000014760372377022367 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/batch-calculations/DFT+U/PaxHeaders/elk.in0000644000000000000000000000013214760372377020750 xustar0030 mtime=1740764415.814366921 30 atime=1740764415.814366921 30 ctime=1740764415.814366921 elk-10.4.5/examples/batch-calculations/DFT+U/elk.in0000644002504400250440000000273314760372377023477 0ustar00dewhurstdewhurst00000000000000 ! Batch calculation of muffin-tin moment vs U for NiO. ! See examples/DFT+U/NiO-LDA+U-FLL-Ykwa/elk.in for details. ! Relevant output variables are stored in the file VARIABLES.OUT. ! To extract the set of U values use: ! ! sed -n '/\budufix\b/{n;n;p}' VARIABLES.OUT > udufix ! ! and to extract the corresponding Ni muffin-tin moment use: ! ! sed -n '/\bmommt\b/{n;n;p}' VARIABLES.OUT > mommt ! ! These can be combined into a single file using: ! ! paste udufix mommt > mom_vs_U ! ! which can be plotted. ! run several consecutive ground-state calculations tasks 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ! enable batch mode batch .true. ! the U is changed between each batch calculation dft+u 1 5 : dftu, inpdftu 1 2 0.1 0.01 : is, l, U, change in U between calculations spinpol .true. scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 sppath '../../../species/' ! fairly high number of empty states nempty 8 ! this grid is too small for accurate magnetic moment ngridk 4 4 4 elk-10.4.5/examples/batch-calculations/PaxHeaders/energy-volume0000644000000000000000000000013214760372377021551 xustar0030 mtime=1740764415.818366942 30 atime=1740764415.815366926 30 ctime=1740764415.818366942 elk-10.4.5/examples/batch-calculations/energy-volume/0000755002504400250440000000000014760372377024350 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/batch-calculations/energy-volume/PaxHeaders/elk.in0000644000000000000000000000013214760372377022731 xustar0030 mtime=1740764415.817366937 30 atime=1740764415.816366932 30 ctime=1740764415.817366937 elk-10.4.5/examples/batch-calculations/energy-volume/elk.in0000644002504400250440000000407514760372377025461 0ustar00dewhurstdewhurst00000000000000 ! Elk can run a batch of calculations while varying a particular input ! parameter. ! In this example, we use this feature to generate an energy-volume curve of ! AlAs. Only certain variables can be varied but more can be added on request. ! The output data is stored in a standard format in the file VARIABLES.OUT. ! To extract the set of volumes use: ! ! sed -n '/\bomega\b/{n;n;p}' VARIABLES.OUT > omega ! ! and to extract the corresponding total energies use: ! ! sed -n '/\bengytot\b/{n;n;p}' VARIABLES.OUT > engytot ! ! These can be combined into a single file using: ! ! paste omega engytot > e_vs_v ! ! which can be plotted or fitted to an equation of state. ! run several consecutive ground-state calculations tasks 0 1 1 1 1 1 1 1 1 1 1 ! enable a batch calculation batch .true. ! Don't reset the muffin-tin radii to the input species file values for each ! calculation. This has the effect of keeping the radii fixed to those of the ! first calculation (smallest volume) for every point on the E-V curve, which ! in turn reduces the relative error between points. trmt0 .false. ! GGA exchange-correlation functional xctype 20 ! these are the lattice vectors and their changes between each calculation avec 5.0 5.0 0.0 0.1 0.1 0.0 5.0 0.0 5.0 0.1 0.0 0.1 0.0 5.0 5.0 0.0 0.1 0.1 ! Reference lattice vectors for generating the G-vector set and derived ! quantities. These are kept fixed for all volumes and the G-vectors are ! transformed to match those that would be generated from avec. This improves ! stability of the E-V curve by keeping the G-vector grid size fixed throughout. avecref 5.0 5.0 0.0 5.0 0.0 5.0 0.0 5.0 5.0 ! use avecref for generating a G-point set and derived quatities; this is kept ! fixed for all volumes and the G-vectors are ngridk 8 8 8 sppath '../../../species/' atoms 2 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/batch-calculations/energy-volume/PaxHeaders/e_vs_v0000644000000000000000000000013214760372377023032 xustar0030 mtime=1740764415.818366942 30 atime=1740764415.818366942 30 ctime=1740764415.818366942 elk-10.4.5/examples/batch-calculations/energy-volume/e_vs_v0000644002504400250440000000077214760372377025562 0ustar00dewhurstdewhurst00000000000000 250.000000000 -2503.93008100 265.302000000 -2503.94166580 281.216000000 -2503.94929958 297.754000000 -2503.95362747 314.928000000 -2503.95513399 332.750000000 -2503.95436183 351.232000000 -2503.95166758 370.386000000 -2503.94743418 390.224000000 -2503.94190837 410.758000000 -2503.93539579 432.000000000 -2503.92804966 elk-10.4.5/examples/PaxHeaders/ultra-long-range0000644000000000000000000000013214760372377016371 xustar0030 mtime=1740764415.820366953 30 atime=1740764415.819366947 30 ctime=1740764415.820366953 elk-10.4.5/examples/ultra-long-range/0000755002504400250440000000000014760372377021170 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ultra-long-range/PaxHeaders/Cr-SDW0000644000000000000000000000013214760372377017370 xustar0030 mtime=1740764415.821366958 30 atime=1740764415.820366953 30 ctime=1740764415.821366958 elk-10.4.5/examples/ultra-long-range/Cr-SDW/0000755002504400250440000000000014760372377022167 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/ultra-long-range/Cr-SDW/PaxHeaders/elk.in0000644000000000000000000000013214760372377020550 xustar0030 mtime=1740764415.821366958 30 atime=1740764415.821366958 30 ctime=1740764415.821366958 elk-10.4.5/examples/ultra-long-range/Cr-SDW/elk.in0000644002504400250440000000347314760372377023301 0ustar00dewhurstdewhurst00000000000000 ! Ultracell simulation of the spin density wave in bcc Cr. ! See: T. Muller, S. Sharma, E. K. U. Gross, and J. K. Dewhurst, ! Phys. Rev. Lett. 125, 256402 (2020) or arXiv:2008.12573 ! First run a ground state calculation with a single unit cell while keeping ! the moments in each muffin-tin fixed to zero. tasks 0 ngridk 6 6 6 mixtype 1 beta0 0.01 ! Now uncomment the following lines and run the ultracell calculation. !tasks ! 700 ! ultracell ground-state calculation ! 771 ! 1D magnetisation density plot ! !beta0 ! 0.001 ! very small mixing parameter required for ultra long-range calculations ! !ngridk ! 1 6 6 ! reduce k-points to prevent kappa-point overlap maxthd1 -4 nxlo 1 lorbcnd .true. nempty 10 tplotq0 .false. plot1d 2 10000 0.0 0.0 0.0 21.0 0.0 0.0 taufsm 0.001 ! start with a random magnetic field in the ultracell rndbfcu 1.0 ! reduce the magnetic field at each step reducebf 0.85 ! Fix the moment in each muffin-tin to zero. This is done for both the unit cell ! and the Q=0 term of the ultracell. fsmtype 2 mommtfix 1 1 0.0 0.0 0.0 1 2 0.0 0.0 0.0 maxscl 2000 epspot 1.e-8 ! switch on spin-orbit coupling spinorb .true. ! keep the magnetisation collinear along the z-axis cmagz .true. avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale 5.4897 ! ultracell lattice parameters avecu 21.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scaleu 5.4897 ! ultracell Q-point grid (see article for description). ngridq 21 1 1 sppath '../../../species/' ! single antiferromagnetic unit cell atoms 1 : nspecies 'Cr.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.01 : atposl, bfcmt 0.5 0.5 0.5 0.0 0.0 -0.01 elk-10.4.5/examples/PaxHeaders/magnetoelectric0000644000000000000000000000013214760372377016360 xustar0030 mtime=1740764415.825366978 30 atime=1740764415.822366963 30 ctime=1740764415.825366978 elk-10.4.5/examples/magnetoelectric/0000755002504400250440000000000014760372377021157 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetoelectric/PaxHeaders/GaAs0000644000000000000000000000013214760372377017173 xustar0030 mtime=1740764415.824366973 30 atime=1740764415.823366968 30 ctime=1740764415.824366973 elk-10.4.5/examples/magnetoelectric/GaAs/0000755002504400250440000000000014760372377021772 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetoelectric/GaAs/PaxHeaders/elk.in0000644000000000000000000000013214760372377020353 xustar0030 mtime=1740764415.825366978 30 atime=1740764415.824366973 30 ctime=1740764415.825366978 elk-10.4.5/examples/magnetoelectric/GaAs/elk.in0000644002504400250440000000174714760372377023106 0ustar00dewhurstdewhurst00000000000000 ! Magnetoelectric (ME) tensor of GaAs. ! Note that the linear ME tensor is zero for time-reversal symmetric sytems. ! Therefore we have to apply an external magnetic field to break this symmetry. ! The second-order ME tensor can be determined by calculating the linear tensor ! for at least two different external magnetic fields. tasks 390 ! high-quality calculation highq .true. spinpol .true. spinorb .true. ! large external magnetic field bfieldc 0.0 0.0 0.1 ! small change in magnetic field used for calculating the magnetoelectric tensor deltabf 0.05 ! k-point grid ngridk 8 8 8 ! scaling factor of k-points when calculating the polarisation nkspolar 4 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 10.6826 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/magnetoelectric/PaxHeaders/NiO-AFM0000644000000000000000000000013214760372377017446 xustar0030 mtime=1740764415.826366984 30 atime=1740764415.825366978 30 ctime=1740764415.826366984 elk-10.4.5/examples/magnetoelectric/NiO-AFM/0000755002504400250440000000000014760372377022245 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/magnetoelectric/NiO-AFM/PaxHeaders/elk.in0000644000000000000000000000013214760372377020626 xustar0030 mtime=1740764415.827366989 30 atime=1740764415.827366989 30 ctime=1740764415.827366989 elk-10.4.5/examples/magnetoelectric/NiO-AFM/elk.in0000644002504400250440000000253314760372377023353 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the magnetoelectric (ME) tensor for NiO in the AFMII structure. ! Note that the linear ME tensor is non-zero only for systems with broken ! time-reversal symmetry. NiO is an anti-ferromagnetic insulator and thus has a ! finite ME tensor. tasks 390 wrtdsk .false. highq .true. ngridk 8 8 8 nempty 8 ! limit the number of self-consistent loops maxscl 50 ! small change in magnetic field used for calculating the magnetoelectric tensor deltabf 0.5 ! scaling factor of k-points when calculating the polarisation nkspolar 4 spinpol .true. spinorb .true. ! DFT+U block ! the screening length corresponding to U=0.29399 Ha (8 eV) will be determined ! with a secant algorithm and therefore J does not need to be specified dft+u 1 5 : dftu, inpdftu 1 2 0.29399 : is, l, U fixed scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 sppath '../../../species/' atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 elk-10.4.5/examples/PaxHeaders/strain-stress0000644000000000000000000000013214760372377016034 xustar0030 mtime=1740764415.829366999 30 atime=1740764415.828366994 30 ctime=1740764415.829366999 elk-10.4.5/examples/strain-stress/0000755002504400250440000000000014760372377020633 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/strain-stress/PaxHeaders/quartz0000644000000000000000000000013214760372377017362 xustar0030 mtime=1740764415.830367004 30 atime=1740764415.829366999 30 ctime=1740764415.830367004 elk-10.4.5/examples/strain-stress/quartz/0000755002504400250440000000000014760372377022161 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/strain-stress/quartz/PaxHeaders/elk.in0000644000000000000000000000013214760372377020542 xustar0030 mtime=1740764415.830367004 30 atime=1740764415.830367004 30 ctime=1740764415.830367004 elk-10.4.5/examples/strain-stress/quartz/elk.in0000644002504400250440000000330414760372377023264 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the strain and stress tensors of α-quartz. tasks 430 ! write the strain tensor 440 ! write the stress tensor wrtdsk .false. ! use PBEsol xctype 22 ngridk 4 4 4 autolinengy .true. ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : P3221 ! Hall symbol : P 32 2" ! Schoenflies symbol : D3^6 ! space group number : 154 ! lattice constants (a,b,c) : 9.289893600 9.289893600 10.21472560 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 120.0000000 ! number of conventional unit cells : 1 1 1 ! reduction to primitive cell : T ! Wyckoff positions : ! species : 1, Si ! 0.4697000000 0.000000000 0.6666666667 ! species : 2, O ! 0.4135000000 0.2669000000 0.7857666667 avec 4.644946800 8.045283856 0.000000000 9.289893600 0.000000000 0.000000000 0.000000000 0.000000000 10.21472560 sppath '../../../species/' atoms 2 : nspecies 'Si.in' : spfname 3 : natoms; atposl, bfcmt below 0.00000000 0.46970000 0.66666667 0.46970000 0.53030000 0.33333333 0.53030000 0.00000000 0.00000000 'O.in' : spfname 6 : natoms; atposl, bfcmt below 0.26690000 0.14660000 0.78576667 0.14660000 0.58650000 0.45243333 0.58650000 0.26690000 0.11910000 0.41350000 0.85340000 0.21423333 0.73310000 0.41350000 0.54756667 0.85340000 0.73310000 0.88090000 elk-10.4.5/examples/PaxHeaders/Wannier900000644000000000000000000000013214760372377014767 xustar0030 mtime=1740764415.842367067 30 atime=1740764415.831367009 30 ctime=1740764415.842367067 elk-10.4.5/examples/Wannier90/0000755002504400250440000000000014760372377017566 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Wannier90/PaxHeaders/Ge0000644000000000000000000000013014760372377015320 xustar0029 mtime=1740764415.83336702 30 atime=1740764415.832367015 29 ctime=1740764415.83336702 elk-10.4.5/examples/Wannier90/Ge/0000755002504400250440000000000014760372377020121 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Wannier90/Ge/PaxHeaders/elk.in0000644000000000000000000000013214760372377016502 xustar0030 mtime=1740764415.834367025 30 atime=1740764415.834367025 30 ctime=1740764415.834367025 elk-10.4.5/examples/Wannier90/Ge/elk.in0000644002504400250440000000217714760372377021233 0ustar00dewhurstdewhurst00000000000000 ! Interpolation of the Ge band structure using Wannier90. tasks 0 20 550 highq .true. ngridk 4 4 4 plot1d 6 200 : nvp1d, npp1d 0.25 0.75 0.5 : vlvp1d 0.5 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.25 0.75 0.5 0.375 0.75 0.375 ! large number of empty states improves Wannier90 convergence nempty 20 ! choose fewer Wannier wavefunctions than there are Kohn-Sham states num_wann 48 ! extra lines to be included in the .win file xlwin bands_plot = true kpath = true kpath_task = bands kpath_num_points = 500 begin kpoint_path W 0.25 0.75 0.5 L 0.5 0.5 0.5 L 0.5 0.5 0.5 G 0.0 0.0 0.0 G 0.0 0.0 0.0 X 0.0 0.5 0.5 X 0.0 0.5 0.5 W 0.25 0.75 0.5 W 0.25 0.75 0.5 K 0.375 0.75 0.375 end kpoint_path avec 5.3460 5.3460 0.0000 5.3460 0.0000 5.3460 0.0000 5.3460 5.3460 sppath '../../../species/' atoms 1 : nspecies 'Ge.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 elk-10.4.5/examples/Wannier90/PaxHeaders/graphene0000644000000000000000000000013114760372377016557 xustar0030 mtime=1740764415.836367035 29 atime=1740764415.83536703 30 ctime=1740764415.836367035 elk-10.4.5/examples/Wannier90/graphene/0000755002504400250440000000000014760372377021357 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Wannier90/graphene/PaxHeaders/elk.in0000644000000000000000000000013214760372377017740 xustar0030 mtime=1740764415.836367035 30 atime=1740764415.836367035 30 ctime=1740764415.836367035 elk-10.4.5/examples/Wannier90/graphene/elk.in0000644002504400250440000000203214760372377022457 0ustar00dewhurstdewhurst00000000000000 ! Wannier90 graphene example. ! Thanks to Jyoti Krishna. tasks 0 550 ! large number of empty states required nempty 20 rgkmax 8.0 ! relatively coarse k-point grid improves Wannier90 convergence ngridk 10 10 1 plot1d 4 400 0.0 0.0 0.0 0.3333333333 0.6666666667 0.0 0.0 0.5 0.0 0.0 0.0 0.0 avec -0.5 0.866025403784 0.0 -1.0 0.0 0.0 0.0 0.0 3.2265697 scale 4.64890 xlwin bands_plot = true kpath = true kpath_task = bands kpath_num_points = 500 begin kpoint_path G 0.0 0.0 0.0 K 0.333333 0.666666 0.0 K 0.333333 0.666666 0.0 M 0.0 0.5 0.0 M 0.0 0.5 0.0 G 0.0 0.0 0.0 end kpoint_path sppath '../../../species/' atoms 1 : nspecies 'C.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.333333333333 0.333333333333 0.0 elk-10.4.5/examples/Wannier90/PaxHeaders/Cu0000644000000000000000000000013214760372377015336 xustar0030 mtime=1740764415.838367046 30 atime=1740764415.837367041 30 ctime=1740764415.838367046 elk-10.4.5/examples/Wannier90/Cu/0000755002504400250440000000000014760372377020135 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Wannier90/Cu/PaxHeaders/elk.in0000644000000000000000000000013214760372377016516 xustar0030 mtime=1740764415.839367051 30 atime=1740764415.838367046 30 ctime=1740764415.839367051 elk-10.4.5/examples/Wannier90/Cu/elk.in0000644002504400250440000000204214760372377021236 0ustar00dewhurstdewhurst00000000000000 ! Wannier90 example for fcc Cu. Thanks to Jerry Li. tasks 0 20 550 highq .true. nempty 20 ngridk 8 8 8 ! These are the vertices to be joined for the band structure plot plot1d 5 200 : nvp1d, npp1d 0.375 0.375 0.750 : K 0.000 0.000 0.000 : Gamma 0.500 0.500 0.500 : L 0.500 0.250 0.750 : W 0.500 0.000 0.500 : X ! extra lines to be included in the .win file xlwin bands_plot = true kpath = true kpath_task = bands kpath_num_points = 500 begin kpoint_path K 0.375 0.375 0.75 G 0.00 0.00 0.00 G 0.00 0.00 0.00 L 0.50 0.50 0.50 L 0.50 0.50 0.50 W 0.50 0.25 0.75 W 0.50 0.25 0.75 X 0.50 0.00 0.50 end kpoint_path sppath '../../../species/' avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 6.7603641080 atoms 1 : nspecies 'Cu.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/Wannier90/PaxHeaders/Si-Hartree-Fock0000644000000000000000000000013214760372377017612 xustar0030 mtime=1740764415.840367056 30 atime=1740764415.839367051 30 ctime=1740764415.840367056 elk-10.4.5/examples/Wannier90/Si-Hartree-Fock/0000755002504400250440000000000014760372377022411 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Wannier90/Si-Hartree-Fock/PaxHeaders/elk.in0000644000000000000000000000013214760372377020772 xustar0030 mtime=1740764415.841367061 30 atime=1740764415.840367056 30 ctime=1740764415.841367061 elk-10.4.5/examples/Wannier90/Si-Hartree-Fock/elk.in0000644002504400250440000000256014760372377023517 0ustar00dewhurstdewhurst00000000000000 ! Interpolation of the Si Hartree-Fock band structure using Wannier90. tasks 0 : LDA ground state 20 : LDA band structure 5 : Hartree-Fock calculation 550 : Wannier90 interpolated band structure ! large number of empty states nempty 20 ngridk 4 4 4 plot1d 6 200 : nvp1d, npp1d 0.25 0.75 0.5 : vlvp1d 0.5 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.25 0.75 0.5 0.375 0.75 0.375 ! bands to be used for the Wannier functions idxw90 1-32 ! choose fewer Wannier wavefunctions than there are Kohn-Sham states num_wann 24 ! extra lines to be included in the .win file for band structure plotting and ! writing the tight-binding Hamiltonian xlwin bands_plot = true kpath = true kpath_task = bands kpath_num_points = 500 begin kpoint_path W 0.25 0.75 0.5 L 0.5 0.5 0.5 L 0.5 0.5 0.5 G 0.0 0.0 0.0 G 0.0 0.0 0.0 X 0.0 0.5 0.5 X 0.0 0.5 0.5 W 0.25 0.75 0.5 W 0.25 0.75 0.5 K 0.375 0.75 0.375 end kpoint_path write_hr = true avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 elk-10.4.5/examples/Wannier90/PaxHeaders/Pt-SHC0000644000000000000000000000013214760372377015765 xustar0030 mtime=1740764415.844367077 30 atime=1740764415.842367067 30 ctime=1740764415.844367077 elk-10.4.5/examples/Wannier90/Pt-SHC/0000755002504400250440000000000014760372377020564 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Wannier90/Pt-SHC/PaxHeaders/elk.in0000644000000000000000000000013214760372377017145 xustar0030 mtime=1740764415.843367072 30 atime=1740764415.843367072 30 ctime=1740764415.843367072 elk-10.4.5/examples/Wannier90/Pt-SHC/elk.in0000644002504400250440000000316314760372377021672 0ustar00dewhurstdewhurst00000000000000 ! Wannier90 example for fcc Pt Spin Hall Conductivity (SHC). ! Adapted from Wannier90's Pt example. Calculate the SHC as a function of the energy. ! Try the 25x25x25 k-mesh first. Adjust the iteration numbers gradually to ! obtain a well-converged result. Then add the adaptive mesh and reduce the energy step size. ! Compare with Ryoo et al., Phys. Rev. B 99, 235113 (2019). A high-quality result ! is available in this folder. Thanks to Markus Meinert. tasks 0 550 spinorb .true. highq .true. nempty 15 ngridk 10 10 10 ! number of Wannier functions num_wann 18 ! select the band indices for wannierisation to avoid the semicore states ! check with EIGVAL.out and LINENGY.OUT: first 20 states are p and f semicore states. idxw90 21-62 ! number of iterations in disentanglement procedure dis_num_iter 500 ! number of iterations in the minimisation procedure num_iter 2000 ! extra lines to be included in the .win file xlwin dis_win_min = -15.0d0 dis_win_max = 40.0d0 dis_froz_min = -15.0d0 dis_froz_max = 15.00d0 shc_freq_scan = false shc_alpha = 1 shc_beta = 2 shc_gamma = 3 berry = true berry_task = eval_shc berry_kmesh = 25 25 25 berry_curv_unit = ang2 fermi_energy_min = -7 fermi_energy_max = 3 fermi_energy_step = 0.25 !berry_curv_adpt_kmesh = 5 !berry_curv_adpt_kmesh_thresh = 100.0 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 7.40772 sppath '../../../species/' atoms 1 : nspecies 'Pt.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/Wannier90/Pt-SHC/PaxHeaders/result-shc-fermiscan.dat0000644000000000000000000000013214760372377022572 xustar0030 mtime=1740764415.845367082 30 atime=1740764415.844367077 30 ctime=1740764415.845367082 elk-10.4.5/examples/Wannier90/Pt-SHC/result-shc-fermiscan.dat0000644002504400250440000000714114760372377025317 0ustar00dewhurstdewhurst00000000000000#No. Fermi energy(eV) SHC((hbar/e)*S/cm) 1 -7.000000 -0.64420820E+02 2 -6.900000 -0.54512826E+02 3 -6.800000 -0.10187362E+03 4 -6.700000 -0.10249680E+03 5 -6.600000 -0.84417228E+02 6 -6.500000 -0.14811739E+03 7 -6.400000 -0.15367557E+03 8 -6.300000 -0.18609261E+03 9 -6.200000 -0.22599667E+03 10 -6.100000 -0.20341417E+03 11 -6.000000 -0.25825261E+03 12 -5.900000 -0.31999330E+03 13 -5.800000 -0.32625742E+03 14 -5.700000 -0.43100629E+03 15 -5.600000 -0.54163425E+03 16 -5.500000 -0.64589983E+03 17 -5.400000 -0.63877582E+03 18 -5.300000 -0.64159341E+03 19 -5.200000 -0.68308165E+03 20 -5.100000 -0.71992871E+03 21 -5.000000 -0.90840285E+03 22 -4.900000 -0.93657999E+03 23 -4.800000 -0.98217028E+03 24 -4.700000 -0.95187617E+03 25 -4.600000 -0.11075396E+04 26 -4.500000 -0.11834585E+04 27 -4.400000 -0.13401652E+04 28 -4.300000 -0.13432693E+04 29 -4.200000 -0.12661510E+04 30 -4.100000 -0.12995142E+04 31 -4.000000 -0.13550536E+04 32 -3.900000 -0.13329058E+04 33 -3.800000 -0.13589137E+04 34 -3.700000 -0.13656227E+04 35 -3.600000 -0.13218376E+04 36 -3.500000 -0.11316793E+04 37 -3.400000 -0.73408299E+03 38 -3.300000 -0.71839257E+03 39 -3.200000 -0.65061448E+03 40 -3.100000 -0.64926485E+03 41 -3.000000 -0.57484460E+03 42 -2.900000 -0.52496882E+03 43 -2.800000 -0.51295046E+03 44 -2.700000 -0.49263553E+03 45 -2.600000 -0.55700237E+03 46 -2.500000 -0.55308906E+03 47 -2.400000 -0.58336739E+03 48 -2.300000 -0.47214414E+03 49 -2.200000 -0.43172618E+03 50 -2.100000 -0.32352987E+03 51 -2.000000 -0.25580899E+03 52 -1.900000 -0.26856207E+03 53 -1.800000 -0.26846334E+03 54 -1.700000 -0.26319201E+03 55 -1.600000 -0.26308236E+03 56 -1.500000 -0.15431687E+03 57 -1.400000 -0.29373523E+02 58 -1.300000 0.33864898E+02 59 -1.200000 0.16392072E+03 60 -1.100000 0.25101568E+03 61 -1.000000 0.28505114E+03 62 -0.900000 0.46638331E+03 63 -0.800000 0.60776519E+03 64 -0.700000 0.65784962E+03 65 -0.600000 0.77984191E+03 66 -0.500000 0.85840777E+03 67 -0.400000 0.10667632E+04 68 -0.300000 0.13355981E+04 69 -0.200000 0.14480729E+04 70 -0.100000 0.16027665E+04 71 0.000000 0.16522162E+04 72 0.100000 0.16579298E+04 73 0.200000 0.15191823E+04 74 0.300000 0.13546122E+04 75 0.400000 0.12365177E+04 76 0.500000 0.10521897E+04 77 0.600000 0.93999229E+03 78 0.700000 0.86035954E+03 79 0.800000 0.78560357E+03 80 0.900000 0.73315146E+03 81 1.000000 0.65665042E+03 82 1.100000 0.61999658E+03 83 1.200000 0.61335192E+03 84 1.300000 0.54026010E+03 85 1.400000 0.52909464E+03 86 1.500000 0.52537830E+03 87 1.600000 0.49149928E+03 88 1.700000 0.41467983E+03 89 1.800000 0.41849296E+03 90 1.900000 0.38364913E+03 91 2.000000 0.34496804E+03 92 2.100000 0.34754010E+03 93 2.200000 0.37139482E+03 94 2.300000 0.31332344E+03 95 2.400000 0.28822847E+03 96 2.500000 0.28805569E+03 97 2.600000 0.30017416E+03 98 2.700000 0.24880263E+03 99 2.800000 0.23709018E+03 100 2.900000 0.23446456E+03 101 3.000000 0.20783671E+03 elk-10.4.5/examples/PaxHeaders/Born-effective-charge0000644000000000000000000000013214760372377017300 xustar0030 mtime=1740764415.849367103 30 atime=1740764415.845367082 30 ctime=1740764415.849367103 elk-10.4.5/examples/Born-effective-charge/0000755002504400250440000000000014760372377022077 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Born-effective-charge/PaxHeaders/GaAs0000644000000000000000000000013214760372377020113 xustar0030 mtime=1740764415.847367093 30 atime=1740764415.846367087 30 ctime=1740764415.847367093 elk-10.4.5/examples/Born-effective-charge/GaAs/0000755002504400250440000000000014760372377022712 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Born-effective-charge/GaAs/PaxHeaders/elk.in0000644000000000000000000000013214760372377021273 xustar0030 mtime=1740764415.848367098 30 atime=1740764415.848367098 30 ctime=1740764415.848367098 elk-10.4.5/examples/Born-effective-charge/GaAs/elk.in0000644002504400250440000000110714760372377024014 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the Born effective charges for GaAs using the method of ! R. D. King-Smith and David Vanderbilt, Phys. Rev. B 47, 1651(R) (1993). tasks 208 deltaph 0.01 ngridk 4 4 4 ! number of k-point subdivisions for the phase sum along k‖ nkspolar 8 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 10.6826 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/examples/Born-effective-charge/PaxHeaders/hBN-dynBEC0000644000000000000000000000013214760372377021051 xustar0030 mtime=1740764415.850367108 30 atime=1740764415.849367103 30 ctime=1740764415.850367108 elk-10.4.5/examples/Born-effective-charge/hBN-dynBEC/0000755002504400250440000000000014760372377023650 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Born-effective-charge/hBN-dynBEC/PaxHeaders/elk.in0000644000000000000000000000013214760372377022231 xustar0030 mtime=1740764415.850367108 30 atime=1740764415.850367108 30 ctime=1740764415.850367108 elk-10.4.5/examples/Born-effective-charge/hBN-dynBEC/elk.in0000644002504400250440000000366714760372377024767 0ustar00dewhurstdewhurst00000000000000 ! This generates the dynamical Born effective charge of hexagonal boron nitride. ! See C.-Yu Wang, et al., Phys. Rev. B 106, L180303 (2022). tasks 0 478 ! avoid writing direct access files to disk wrtdsk .false. isgkmax -2 epspot 1.e-8 autolinengy .true. nxlo 1 swidth 0.005 rgkmax 8.0 gmaxvr 16.0 nrmtscf 2.0 lmaxi 4 lmaxo 8 lmaxapw 10 lorbcnd .false. nxoapwlo 1 nempty 20 ngridk 8 8 8 wplot 20000 100 0 0.0 5.0 tstime 800.0 dtimes 0.1 ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : P63/mmc ! Hall symbol : -P 6c 2c ! Schoenflies symbol : D6h^4 ! space group number : 194 ! lattice constants (a,b,c) : 4.743210000 4.743210000 12.64227000 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 120.0000000 ! number of conventional unit cells : 1 1 1 ! reduction to primitive cell : T ! Wyckoff positions : ! species : 1, B ! 0.3333333333 0.6666666667 0.2500000000 ! species : 2, N ! 0.3333333333 0.6666666667 0.7500000000 avec 2.371605000 4.107740355 0.000000000 4.743210000 0.000000000 0.000000000 0.000000000 0.000000000 12.64227000 sppath '../../../species/' atoms 2 : nspecies 'B.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.25000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.75000000 0.00000000 0.00000000 0.00000000 'N.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.75000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.25000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/PaxHeaders/molecular-dynamics0000644000000000000000000000013014760372377017001 xustar0029 mtime=1740764415.85836715 30 atime=1740764415.851367113 29 ctime=1740764415.85836715 elk-10.4.5/examples/molecular-dynamics/0000755002504400250440000000000014760372377021602 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecular-dynamics/PaxHeaders/NaCl-rotation0000644000000000000000000000013214760372377021455 xustar0030 mtime=1740764415.855367134 30 atime=1740764415.852367119 30 ctime=1740764415.855367134 elk-10.4.5/examples/molecular-dynamics/NaCl-rotation/0000755002504400250440000000000014760372377024254 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecular-dynamics/NaCl-rotation/PaxHeaders/ATDVC.OUT0000644000000000000000000000013214760372377022764 xustar0030 mtime=1740764415.854367129 30 atime=1740764415.853367124 30 ctime=1740764415.854367129 elk-10.4.5/examples/molecular-dynamics/NaCl-rotation/ATDVC.OUT0000644002504400250440000000012314760372377025502 0ustar00dewhurstdewhurst00000000000000 1 1 0.0 0.0 0.0 0.0 0.0003 0.0 2 1 0.0 0.0 0.0 0.0 -0.0003 0.0 elk-10.4.5/examples/molecular-dynamics/NaCl-rotation/PaxHeaders/elk.in0000644000000000000000000000013214760372377022635 xustar0030 mtime=1740764415.855367134 30 atime=1740764415.855367134 30 ctime=1740764415.855367134 elk-10.4.5/examples/molecular-dynamics/NaCl-rotation/elk.in0000644002504400250440000000261014760372377025356 0ustar00dewhurstdewhurst00000000000000 ! Molecular dynamics example of a NaCl monomer in a large box. The code reads in ! the atomic displacements and velocities in Cartesian coordinates from the file ! ATDVC.OUT. This file is updated during the molecular dynamics run. ! The file crystal.axsf is written during the run and can be used to produce an ! animation of the atomic motion using XCrySDen. tasks 420 ! read the initial displacements and velocities from ATDVC.OUT trdatdv .true. ! time step in atomic units dtimes 10.0 ! total simulation time tstime 200000.0 ! calculate the forces every 100 time steps ntsforce 100 rgkmax 6.0 ! small k-point grid required to stabilise calculations ngridk 2 2 2 sppath '../../../species/' ! atomic positions are in Cartesian coordinates molecule .true. avec 14.00000000 0.000000000 0.000000000 0.000000000 14.00000000 0.000000000 0.000000000 0.000000000 14.00000000 atoms 2 : nspecies 'Na.in' : spfname 1 : natoms; atpos, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 'Cl.in' : spfname 1 : natoms; atpos, bfcmt below 4.99885462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/molecular-dynamics/PaxHeaders/Si-phonon-mode0000644000000000000000000000013214760372377021577 xustar0030 mtime=1740764415.857367145 30 atime=1740764415.856367139 30 ctime=1740764415.857367145 elk-10.4.5/examples/molecular-dynamics/Si-phonon-mode/0000755002504400250440000000000014760372377024376 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecular-dynamics/Si-phonon-mode/PaxHeaders/elk.in0000644000000000000000000000013214760372377022757 xustar0030 mtime=1740764415.857367145 30 atime=1740764415.857367145 30 ctime=1740764415.857367145 elk-10.4.5/examples/molecular-dynamics/Si-phonon-mode/elk.in0000644002504400250440000000224214760372377025501 0ustar00dewhurstdewhurst00000000000000 ! Molecular dynamics run of the optical phonon mode in Si. The initial ! conditions are determined by the displacement of the atoms away from ! equilibrium, with the atomic velocities set to zero. ! Atomic displacements are written to the file ATDISPL_TD.OUT and ! ATDISPC_TD.OUT in lattice and Cartesian coordinates, respectively. ! Forces as a function of time are written to the file FORCETOT_TD.OUT. These ! forces may be used in a subsequent TDDFT Ehrenfest calculation with task=462, ! and will produce a back-reaction on the electronic system. ! The file crystal.axsf is written during the run and can be used to produce an ! animation of the atomic motion using XCrySDen. tasks 420 ! time step in atomic units dtimes 1.0 ! total simulation time tstime 20000.0 ! calculate the forces every 100 time steps ntsforce 100 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' ! atoms are displaced along the diagonal atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.23 0.23 0.23 ngridk 4 4 4 elk-10.4.5/examples/molecular-dynamics/PaxHeaders/annealing0000644000000000000000000000013114760372377020736 xustar0030 mtime=1740764415.859367155 29 atime=1740764415.85836715 30 ctime=1740764415.859367155 elk-10.4.5/examples/molecular-dynamics/annealing/0000755002504400250440000000000014760372377023536 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/molecular-dynamics/annealing/PaxHeaders/elk.in0000644000000000000000000000012714760372377022123 xustar0029 mtime=1740764415.86036716 29 atime=1740764415.86036716 29 ctime=1740764415.86036716 elk-10.4.5/examples/molecular-dynamics/annealing/elk.in0000644002504400250440000000716114760372377024646 0ustar00dewhurstdewhurst00000000000000 ! Simulated annealing example for silicon with a vacancy. ! The initial positions are randomised and then a molecular dynamics calculation ! is performed with a force damping term included in the equations of motion. ! The crystal is then slowly 'cooled down', simulating a physical annealing ! process albeit on much shorted time scales. The rate of cooling is controlled ! with the atomic damping force coefficient (atdfc). ! The total energy as a function of time is stored in the file TOTENERGY_TD.OUT. ! and the maximum force magnitude is stored in the file FORCEMAX_TD.OUT. ! An animation of the atomic motion can be produced with XCrySDen using: ! ! xcrysden --xsf crystal.axsf ! ! Note that you may have to change the 'ANIMSTEPS' parameter in crystal.axsf to ! match the number of completed time steps. ! ! Molecular dynamics calculations can be restarted with task=421. tasks 420 stable .true. maxscl 40 ! use the PBE exchange-correlation functional xctype 20 ! atomic damping force coefficient controls the rate of annealing atdfc 0.0001 ! time step in atomic units dtimes 1.0 ! total simulation time tstime 2000000.0 ! number of time steps between force calculations ntsforce 100 ! don't write direct access files to disk wrtdsk .false. ! randomise the initial atomic positions rndatposc 1.0 isgkmax -2 rgkmax 6.5 nxoapwlo 1 ngridk 1 2 2 ! Atomic positions generated by spacegroup version 1.2.01 ! Hermann-Mauguin symbol : Fd-3m:1 ! Hall symbol : F 4d 2 3 -1d ! Schoenflies symbol : Oh^7 ! space group number : 227:1 ! lattice constants (a,b,c) : 10.26314134 10.26314134 10.26314134 ! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 90.00000000 ! number of conventional unit cells : 2 1 1 ! reduction to primitive cell : F ! Wyckoff positions : ! species : 1, Si ! 0.000000000 0.000000000 0.000000000 avec 20.52628269 0.000000000 0.000000000 0.000000000 10.26314134 0.000000000 0.000000000 0.000000000 10.26314134 sppath '../../../species/' ! two conventional unit cells with one atom removed atoms 1 : nspecies 'Si.in' : spfname 15 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.25000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.75000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12500000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000 0.62500000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000 0.37500000 0.25000000 0.75000000 0.00000000 0.00000000 0.00000000 0.87500000 0.25000000 0.75000000 0.00000000 0.00000000 0.00000000 0.12500000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.62500000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.37500000 0.75000000 0.25000000 0.00000000 0.00000000 0.00000000 ! 0.87500000 0.75000000 0.25000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/examples/PaxHeaders/Delta-value0000644000000000000000000000013214760372377015356 xustar0030 mtime=1740764415.864367181 30 atime=1740764415.861367165 30 ctime=1740764415.864367181 elk-10.4.5/examples/Delta-value/0000755002504400250440000000000014760372377020155 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Delta-value/PaxHeaders/H0000644000000000000000000000013114760372377015544 xustar0030 mtime=1740764415.863367176 29 atime=1740764415.86236717 30 ctime=1740764415.863367176 elk-10.4.5/examples/Delta-value/H/0000755002504400250440000000000014760372377020344 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Delta-value/H/PaxHeaders/elk.in0000644000000000000000000000013214760372377016725 xustar0030 mtime=1740764415.863367176 30 atime=1740764415.863367176 30 ctime=1740764415.863367176 elk-10.4.5/examples/Delta-value/H/elk.in0000644002504400250440000000130314760372377021444 0ustar00dewhurstdewhurst00000000000000 ! Dense metallic hydrogen is surprisingly difficult for LAPW codes because the ! muffin-tin radii are so small. This requires that the cut-off rgkmax is also ! small to keep the matrix sizes reasonable. tasks 0 mixtype 3 xctype 20 rgkmax 5.0 autolinengy .true. gmaxvr 24.0 nxlo 3 lorbcnd .true. rmtdelta 0.0 avec 7.57324755 0.00000000 0.00000000 -3.78662378 6.55862477 0.00000000 0.00000000 0.00000000 9.45443212 sppath '../../../species/' atoms 1 'H.in' 4 0.3333333333 0.6666666667 0.17498 0.6666666667 0.3333333333 0.82502 0.6666666667 0.3333333333 0.67498 0.3333333333 0.6666666667 0.32502 ngridk 10 10 8 elk-10.4.5/examples/Delta-value/PaxHeaders/Os0000644000000000000000000000013214760372377015737 xustar0030 mtime=1740764415.865367186 30 atime=1740764415.864367181 30 ctime=1740764415.865367186 elk-10.4.5/examples/Delta-value/Os/0000755002504400250440000000000014760372377020536 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/Delta-value/Os/PaxHeaders/elk.in0000644000000000000000000000013214760372377017117 xustar0030 mtime=1740764415.866367191 30 atime=1740764415.865367186 30 ctime=1740764415.866367191 elk-10.4.5/examples/Delta-value/Os/elk.in0000644002504400250440000000227214760372377021644 0ustar00dewhurstdewhurst00000000000000 ! Input file for a very well convered hcp osmium calculation. This is the result ! of very careful comparisons with Wien2k to determine the true GGA equilibrium ! volume and bulk modulus. With thanks to Maric Dulak. ! See: https://sourceforge.net/p/elk/discussion/897820/thread/aecdbcf1/#cb4d ! This is also part of the effort to systematically compare solid state codes, ! basis sets and potentials and encapsulate the results in a single number, the ! Delta-value. See https://molmod.ugent.be/deltacodesdft . tasks 0 mixtype 3 xctype 20 ! set very high-quality options vhighq .true. ! parameters from Delta-value dataset avec 5.21365989 0.0 0.0 2.60682995 4.51516191 0.0 0.0 0.0 8.23342334 atoms 1 'Os.in' 2 0.0 0.0 0.0 0.33333333333333 0.33333333333333 0.5 ecvcut -3.5 species 76 'Os' 'osmium' 190.23 2.4 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 2 6 0 1 2 elk-10.4.5/examples/PaxHeaders/GW0000644000000000000000000000013214760372377013530 xustar0030 mtime=1740764415.892367326 30 atime=1740764415.866367191 30 ctime=1740764415.892367326 elk-10.4.5/examples/GW/0000755002504400250440000000000014760372377016327 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/GW/PaxHeaders/Si-GW-band-structure0000644000000000000000000000013214760372377017356 xustar0030 mtime=1740764415.873367228 30 atime=1740764415.867367197 30 ctime=1740764415.873367228 elk-10.4.5/examples/GW/Si-GW-band-structure/0000755002504400250440000000000014760372377022155 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/GW/Si-GW-band-structure/PaxHeaders/elk.in0000644000000000000000000000013214760372377020536 xustar0030 mtime=1740764415.869367207 30 atime=1740764415.869367207 30 ctime=1740764415.869367207 elk-10.4.5/examples/GW/Si-GW-band-structure/elk.in0000644002504400250440000000205614760372377023263 0ustar00dewhurstdewhurst00000000000000 ! GW spectral function band structure of silicon. ! This is an extremely expensive calculation and requires about 3 days on 200 CPU cores. tasks 0 20 620 ! type of analytic continuation used for the self-energy actype 10 ! use LAPW nxoapwlo 1 ! 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C˨NZ1l'Q arD5x |HR Uw) ( ) { // // node Import[1]: x = 56, y = 47, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "plot2d.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node RubberSheet[1]: x = 276, y = 45, inputs = 4, label = RubberSheet // main_RubberSheet_1_out_1 = RubberSheet( main_Import_1_out_1, main_RubberSheet_1_in_2, main_RubberSheet_1_in_3, main_RubberSheet_1_in_4 ) [instance: 1, cache: 1]; // // node Colormap[1]: x = 387, y = 153, inputs = 19, label = Colormap // input[1]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.35833333] [0.056847545 0.16666667] } // input[2]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[3]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.0] [0.037634409 1.0] } // input[4]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[5]: defaulting = 0, visible = 0, type = 32, value = "Colormap_1" // input[7]: defaulting = 1, visible = 0, type = 5, value = 0.094054289 // input[8]: defaulting = 1, visible = 0, type = 5, value = 6684.0454 // input[9]: defaulting = 1, visible = 0, type = 1, value = 20 // input[12]: defaulting = 0, visible = 0, type = 16777221, value = { 0.094054289 6684.0454 } // input[17]: defaulting = 0, visible = 0, type = 5, value = 0.094054289 // input[18]: defaulting = 0, visible = 0, type = 5, value = 6684.0454 // window: position = (0.0200,0.0744), size = 0.9706x0.5844 // main_Colormap_1_out_1[cache: 2], main_Colormap_1_out_2[cache: 2] = Colormap( main_Colormap_1_in_1, main_Colormap_1_in_2, main_Colormap_1_in_3, main_Colormap_1_in_4, main_Colormap_1_in_5, main_RubberSheet_1_out_1, main_Colormap_1_in_7, main_Colormap_1_in_8, main_Colormap_1_in_9, main_Colormap_1_in_10, main_Colormap_1_in_11, main_Colormap_1_in_12, main_Colormap_1_in_13, main_Colormap_1_in_14, main_Colormap_1_in_15, main_Colormap_1_in_16, main_Colormap_1_in_17, main_Colormap_1_in_18, main_Colormap_1_in_19 ) [instance: 1, cache: 1]; // // node Color[3]: x = 142, y = 190, inputs = 5, label = Color // main_Color_3_out_1 = Color( main_RubberSheet_1_out_1, main_Colormap_1_out_1, main_Color_3_in_3, main_Color_3_in_4, main_Color_3_in_5 ) [instance: 3, cache: 1]; // // node Shade[1]: x = 320, y = 256, inputs = 8, label = Shade // input[2]: defaulting = 0, visible = 1, type = 3, value = 0 // main_Shade_1_out_1 = Shade( main_Color_3_out_1, main_Shade_1_in_2, main_Shade_1_in_3, main_Shade_1_in_4, main_Shade_1_in_5, main_Shade_1_in_6, main_Shade_1_in_7, main_Shade_1_in_8 ) [instance: 1, cache: 1]; // // node AutoCamera[1]: x = 440, y = 352, inputs = 9, label = AutoCamera // input[3]: defaulting = 0, visible = 0, type = 5, value = 3.35 // input[4]: defaulting = 0, visible = 0, type = 1, value = 2048 // input[5]: defaulting = 0, visible = 0, type = 5, value = 1.07 // main_AutoCamera_1_out_1 = AutoCamera( main_Shade_1_out_1, main_AutoCamera_1_in_2, main_AutoCamera_1_in_3, main_AutoCamera_1_in_4, main_AutoCamera_1_in_5, main_AutoCamera_1_in_6, main_AutoCamera_1_in_7, main_AutoCamera_1_in_8, main_AutoCamera_1_in_9 ) [instance: 1, cache: 1]; // // node Render[1]: x = 251, y = 352, inputs = 3, label = Render // main_Render_1_out_1 = Render( main_Shade_1_out_1, main_AutoCamera_1_out_1, main_Render_1_in_3 ) [instance: 1, cache: 1]; // // node Display[1]: x = 204, y = 461, inputs = 8, label = Display // depth: value = 24 // window: position = (0.5225,-0.8433), size = 1.2888x2.4800 // main_Display_1_out_1[cache: 2] = Display( main_Render_1_out_1, main_Display_1_in_2, main_Display_1_in_3, main_Display_1_in_4, main_Display_1_in_5, main_Display_1_in_6, main_Display_1_in_7, main_Display_1_in_8 ) [instance: 1, cache: 1]; // // node WriteImage[1]: x = 431, y = 514, inputs = 4, label = WriteImage // input[3]: defaulting = 0, visible = 1, type = 32, value = "tiff" // WriteImage( main_Render_1_out_1, main_WriteImage_1_in_2, main_WriteImage_1_in_3, main_WriteImage_1_in_4 ) [instance: 1, cache: 1]; // network: end of macro body } main_Import_1_in_1 = "plot2d.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_RubberSheet_1_in_2 = NULL; main_RubberSheet_1_in_3 = NULL; main_RubberSheet_1_in_4 = NULL; main_RubberSheet_1_out_1 = NULL; main_Colormap_1_in_1 = { [0.0 0.35833333] [0.056847545 0.16666667] }; main_Colormap_1_in_2 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_1_in_3 = { [0.0 0.0] [0.037634409 1.0] }; main_Colormap_1_in_4 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_1_in_5 = "Colormap_1"; main_Colormap_1_in_7 = NULL; main_Colormap_1_in_8 = NULL; main_Colormap_1_in_9 = NULL; main_Colormap_1_in_10 = NULL; main_Colormap_1_in_11 = NULL; main_Colormap_1_in_12 = { 0.094054289 6684.0454 }; main_Colormap_1_in_13 = NULL; main_Colormap_1_in_14 = NULL; main_Colormap_1_in_15 = NULL; main_Colormap_1_in_16 = NULL; main_Colormap_1_in_17 = 0.094054289; main_Colormap_1_in_18 = 6684.0454; main_Colormap_1_in_19 = NULL; main_Colormap_1_out_1 = NULL; main_Color_3_in_3 = NULL; main_Color_3_in_4 = NULL; main_Color_3_in_5 = NULL; main_Color_3_out_1 = NULL; main_Shade_1_in_2 = 0; main_Shade_1_in_3 = NULL; main_Shade_1_in_4 = NULL; main_Shade_1_in_5 = NULL; main_Shade_1_in_6 = NULL; main_Shade_1_in_7 = NULL; main_Shade_1_in_8 = NULL; main_Shade_1_out_1 = NULL; main_AutoCamera_1_in_2 = NULL; main_AutoCamera_1_in_3 = 3.35; main_AutoCamera_1_in_4 = 2048; main_AutoCamera_1_in_5 = 1.07; main_AutoCamera_1_in_6 = NULL; main_AutoCamera_1_in_7 = NULL; main_AutoCamera_1_in_8 = NULL; main_AutoCamera_1_in_9 = NULL; main_AutoCamera_1_out_1 = NULL; main_Render_1_in_3 = NULL; main_Render_1_out_1 = NULL; main_Display_1_in_2 = NULL; main_Display_1_in_3 = "X24,,"; main_Display_1_in_4 = NULL; main_Display_1_in_5 = NULL; main_Display_1_in_6 = NULL; main_Display_1_in_7 = NULL; main_Display_1_in_8 = NULL; main_WriteImage_1_in_2 = NULL; main_WriteImage_1_in_3 = "tiff"; main_WriteImage_1_in_4 = NULL; Executive("product version 4 4 4"); $sync main(); elk-10.4.5/examples/GW/PaxHeaders/Cu0000644000000000000000000000013214760372377014077 xustar0030 mtime=1740764415.877367248 30 atime=1740764415.875367238 30 ctime=1740764415.877367248 elk-10.4.5/examples/GW/Cu/0000755002504400250440000000000014760372377016676 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/GW/Cu/PaxHeaders/elk.in0000644000000000000000000000013214760372377015257 xustar0030 mtime=1740764415.876367243 30 atime=1740764415.876367243 30 ctime=1740764415.876367243 elk-10.4.5/examples/GW/Cu/elk.in0000644002504400250440000000152214760372377020001 0ustar00dewhurstdewhurst00000000000000 ! GW approximation applied to copper. Note that this calculation uses more ! k-points than q-points. tasks 0 600 610 ! switch on spin-coupling spinorb .true. ! temperature of the electronic system (determines Matsubara frequency spacing) tempk 1500.0 nempty 8 ! Matsubara frequency cut-off wmaxgw 6.0 ! G-vector cut-off for response functions gmaxrf 3.0 wplot 1000 100 0 : nwplot, ngrkf, nswplot -0.5 0.5 : wplot avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 6.83117 ngridk 12 12 12 ! q-point grid smaller but commensurate with the k-point grid ngridq 4 4 4 sppath '../../../species/' atoms 1 : nspecies 'Cu.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/GW/Cu/PaxHeaders/GWTSF.OUT0000644000000000000000000000013214760372377015437 xustar0030 mtime=1740764415.878367254 30 atime=1740764415.877367248 30 ctime=1740764415.878367254 elk-10.4.5/examples/GW/Cu/GWTSF.OUT0000644002504400250440000011021014760372377020154 0ustar00dewhurstdewhurst00000000000000 -0.5000000000 1.824301379 -0.4990000000 1.858733095 -0.4980000000 1.894652577 -0.4970000000 1.881545001 -0.4960000000 1.885725810 -0.4950000000 1.896416216 -0.4940000000 1.906538765 -0.4930000000 1.948783662 -0.4920000000 1.940545496 -0.4910000000 1.911214233 -0.4900000000 1.943414329 -0.4890000000 1.979079144 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GW spectral function of silicon. tasks 0 600 610 ! use LAPW nxoapwlo 1 ! add conduction local-orbitals lorbcnd .true. ! Matsubara frequency cut-off wmaxgw 5.0 ! response function G-vector cut-off gmaxrf 3.0 ! temperature of many-body system (determines Matsubara frequency spacing) tempk 1500.0 wplot 800 100 0 -0.8 0.5 ! large number of empty states required nempty 20 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 ngridk 4 4 4 elk-10.4.5/examples/GW/PaxHeaders/HEG0000644000000000000000000000013214760372377014133 xustar0030 mtime=1740764415.891367321 30 atime=1740764415.882367274 30 ctime=1740764415.891367321 elk-10.4.5/examples/GW/HEG/0000755002504400250440000000000014760372377016732 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/GW/HEG/PaxHeaders/elk.in0000644000000000000000000000013214760372377015313 xustar0030 mtime=1740764415.884367285 30 atime=1740764415.884367285 30 ctime=1740764415.884367285 elk-10.4.5/examples/GW/HEG/elk.in0000644002504400250440000000143614760372377020041 0ustar00dewhurstdewhurst00000000000000 ! Hartree-Fock ground state of the homogenous electron gas. The Wigner radius ! (r_s) is written to INFO.OUT. Note that the exact exchange energy is only ! computed during the last iteration. tasks 0 20 620 actype 10 plot1d 2 50 : nvp1d, npp1d 0.0 0.0 1.0 : vlvp1d 0.5 0.5 1.0 ! Matsubara frequency cut-off wmaxgw 5.0 ! response function G-vector cut-off gmaxrf 3.0 ! temperature of many-body system (determines Matsubara frequency spacing) tempk 2000.0 wplot 800 100 0 -1.5 2.0 nempty 40 chgexs 10.0 ! use the unit cell of aluminium avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.75 ! note that low density gases require denser k-point grids! ngridk 8 8 8 ngridq 4 4 4 elk-10.4.5/examples/GW/HEG/PaxHeaders/HEG.png0000644000000000000000000000013114760372377015320 xustar0030 mtime=1740764415.889367311 29 atime=1740764415.88536729 30 ctime=1740764415.889367311 elk-10.4.5/examples/GW/HEG/HEG.png0000644002504400250440000125745314760372377020064 0ustar00dewhurstdewhurst00000000000000PNG  IHDR v pHYstt;(tIME &1 IDATxk++){`}?v#]X2vIcJb(################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################################ע|ow /7|'|Exp|ݦTwׁg'>V_flk5ӫnk/D;~sd[7j 6oڎ50qCbUE%<ͮc1v!E1!XeUzq kxTWTbFjq,cjEB,Τs2 :KmNBHTl|{o&ο }߯}py#ϸϝsTl!b!buam`OwU~ FvΣf8R5Q Xw0NJEQ1e+>W ߰zwn1t<)-7TtƪTwO}SŘ"Tٴh [Pqk8&Ah)UA‚jwXXW*D0MLݶ(1u9hP֩ pJU̺G#8 UoN[ WeԔ;8]ŀ84ת6XJ5o˨ U\Fvu>ۑrH{눱|ǧab&7¡ )!/ Lٟck_Ѯ5MyY<[`,[f9=Ml0d-i̲AUc 2xdCc+>Q4DSզ5N2i.WXpBa%1cxG1ذSiz?gcVxe*M0}" &MEy4Ы6շg+Xi AG"#ݡ!XX}ʰ%+1:ŦDf$a2o-)6uhTSrl>MLLe>c)Ԩ gH?6V0i|,ߦW\@}Jyc TյiP,f.;cxjfWUbc6o"W+*A%JwVGYꅖ1lj| m8RZHST֫UH"<}E(Ndxb;ِJYejMM14ϭV㸖E3YtHWk}Xjp#UAcsM_1&l[i{t5<n@S# Wfն<$`oML"A oYu&wX$ɩ9>W0h6iYPu[ƭP٦I]MpXE+v7qdoCFݽ_a q5hq>a>*\CwܹoV"TfXk@_l_y3_X*!=[;m R~UsTvyf 7θ(G-IɶE, 0cM%Dj?!¹j4Ŋa9 cWHq~= uSVf7up5nph#{U{(YUs c.Y|QePt5heI!rl 1̰H(Dϳvp*\ѣJ;JZ 噖\?ANEpO8T5vͯҀZ1@˘+A6@r gR9Xs8GX9FRb6IGWV< [R W.;=XGMpDsh+YҝWIeH]'t%ٍa%KǢ5B,U![h!]]V !HW2XuņiK^GmusΩ Xa w$]f?a5!"w 4[Q{AVq⩑P#(tUxǀvj"-[ )B=%2 c'%)]EHZ398Q]Eo6v)_Uc*vs>,pOrXjkua F+2rh5FHT&G8鼠ݏBngi`Ld9hQjZOEod-&Š0A-XdlN~d?b֊OH S$Ég_D>u:uӡS"QU'ꨢ>ENX-rU~BXEuDNQNR#$Qu>ۑ:U誺G9̝d_ GYE[I\ U^9Ss(M☤ueRocHZ)kg˅_UȺ}%a} g mL/EϒSOlG*oZ8D_ZJτtEƏ8ԝ?d8~q: lEBUrQpN'JHW>PdV! y^T>Ե'5MTTN_l`GWc͡UmJI`Ȱs&4$>\@ dXꏄ1Rc6(7DFfY茯EAy 2& X`My }ZQdsrtuUȁG|s>\c *_ WsgB&֧"CW!Uu}.)p8؁?4w<>l-7GWdHD9C (ުAWu&53ѕ?ur1G5Ck"KsMoohq*JSO`\14f [hp !]0k?c!/, TkrVjKs@I5f5;[5r/<͗+jʹ-E,\2 1F@F怯SʐW2> ä5v~u$~p58S5Y|58mrօt;w o_AV]qMءUY?hV FVF4aixA9'tEkѲ u5i 'nQroJNGjBlsT 6n ކnZE@sέ; U X@"ߠ~K9=lC" ß*^lc:g*Hy$Pwd :BNuBP5,-\_ZUi7LHY/P"p}nr|97O[ \\s;;銴jm+t(O .2ТE_#*[}FqQFdd)~lyFX~kZ>)NbM!b.B+r'[_GB#`X@n)?Wzu\ }¡JmT{;2b$U4 bX<\Wt)\Ty3mO*Wdhy>dCRRґ:_ f$rg3u%3SbUSV \%5sH BHgHX^ a5\q[y \ţ4s+ž5[ Wxc s`+̈́zY)EV:in"tEQЙ)``Žsoԍ} (T a"UHpi.;v9Ou򽮤 {ZڕmʈG#YיִiCM5n*N8U 7޽}X4{2:Bq9r()bsp*se|5M=R05~[|oPFJYlx}@cuͳ}ggE|]V`Ż9]ۻSZX,*2Q5P e[ ѱZWQSc i=:19}ezKgk6l!!g:]W]w?Cs7$`ݡ` u. 凢xfΈ^Uq]v%ӭȘ1 l8PD%gtRnl2V4j}g06 4,)|[nTXlp 6R,0YQ v٥EM3.X&[QW[|e%ZBgmiP=9%<Uh -RZuo ժ,VYR{ezl,$'i<SV(zq܂аNÔf~]uJq䠆ł7h>.WRmp\IoCYcx ,Wu83|y@لkeYbTJ&QE kvzjǥ,u4*bB{Nv\YN]WFq,@mb:]B)f"g:#5>`ψ+$7GիC|P >Z p n,~e M*lD,=-y}y~ RꛖK*@+u@q6gNJ j:验SF?pr,.2ʏA30^*:(]J@+*x2k_U(}+d.Mj N ,A> 0&sT*=$ KXtq@R4/{u?璅=R9j NZpBgQRWqVd,z، &Xp\҈ЪۓF9Ve-CJT Je,d]d N0bZPXspWV) 'bks/C|6tac}VD@ 6ԡcNکk hR*@VбT=D+t֛ZtT #b0V C6rPŕE2n?dra.Ulqb۴+ ^Shi4%A-7,ыc^>XaUMb;++(uR[6/#Rf<أ׆U!T|6fGբ <!QôO? ٕ{ > %%3hUafp,WrluZ}*`U/vwXixetHWdVg2YX!#Ym>E;-tEW3E1:~ykhUf 2xh Q䇧 nIwْPIfjUja3M0,4Xjcf ,[SrȕNr&5Ғ-/Ҿw͑5*q7S݋+N jVS#bwwrBMddGЕ?Z]Dő\a>AW f9a^E KBOWF*A+'GkHr[$?o v`>Εc#T~j-bېz][x&۠,IZZ9L\ Xִʨi$.v*5&&?Hgu})XdvmbjZh*qgd::HWl`ZjO..zu9y)M2'ܰg[Td8JXf "0)!Vq_bw>1\# JTz.i#Qu-GzsSw]E ~kEOrRjg!)n^5 kjSݰ:)lz64w'Wp̙Wni-<d]9Ou!wi IUd{x:oN8b.d61_ٰ7+D+d:AW,5q8z#ΈZ IDAT u( Րpd6}KFσpYږ~}db"\_+,*@)'8Rk \N}‹(vdj2X'vҾrYG3uhu9UKـ pE!]VhO&n1R{A6#Uo8X.nڣfQ \WWÜfBB%_ σs1`_g+ҧOUvP,;B9Xhw'XG3 \-bAWQVjSeN95 +m}Qp ]i5|(\Z1uE,נ0wl$>ΙqER@?[#ujX,,װDiJMe :?z #f n8[-\ Xe@Sǁ=& z`#h»Ձ+nCO#yZK~5hk|: ;ŸE ӂj9I53^x Dպ{ ۶fXCkk1 8Eo9:9H6ȶC|DSVBgKgѺg'ls9qg)b^zhSG+UIbCflƺPT bdbpءU~6D] V2eq$XU7XZģcf3N?prSFPB7N bam5 U,Z! 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elk-10.4.5/examples/GW/HEG/plot2d.net0000644002504400250440000001457214760372377020657 0ustar00dewhurstdewhurst00000000000000// // time: Fri Apr 27 18:31:27 2018 // // version: 3.2.0 (format), 4.4.4 (DX) // // // MODULE main // workspace: width = 462, height = 562 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[1]: x = 56, y = 47, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "plot2d.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node RubberSheet[1]: x = 276, y = 45, inputs = 4, label = RubberSheet // main_RubberSheet_1_out_1 = RubberSheet( main_Import_1_out_1, main_RubberSheet_1_in_2, main_RubberSheet_1_in_3, main_RubberSheet_1_in_4 ) [instance: 1, cache: 1]; // // node Colormap[1]: x = 388, y = 153, inputs = 19, label = Colormap // input[1]: defaulting = 0, visible = 0, type = 16777224, value = { [0.091397849 0.0] [0.18010753 0.16589862] } // input[2]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[3]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.0] [0.077956989 1.0] } // input[4]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[5]: defaulting = 0, visible = 0, type = 32, value = "Colormap_1" // input[7]: defaulting = 1, visible = 0, type = 5, value = 0.037809622 // input[8]: defaulting = 1, visible = 0, type = 5, value = 1896.2094 // input[9]: defaulting = 1, visible = 0, type = 1, value = 20 // input[12]: defaulting = 0, visible = 0, type = 16777221, value = { 0.037809622 1896.2094 } // input[17]: defaulting = 0, visible = 0, type = 5, value = 0.037809622 // input[18]: defaulting = 0, visible = 0, type = 5, value = 1896.2094 // window: position = (0.1088,0.0511), size = 0.8838x0.5656 // main_Colormap_1_out_1[cache: 2], main_Colormap_1_out_2[cache: 2] = Colormap( main_Colormap_1_in_1, main_Colormap_1_in_2, main_Colormap_1_in_3, main_Colormap_1_in_4, main_Colormap_1_in_5, main_RubberSheet_1_out_1, main_Colormap_1_in_7, main_Colormap_1_in_8, main_Colormap_1_in_9, main_Colormap_1_in_10, main_Colormap_1_in_11, main_Colormap_1_in_12, main_Colormap_1_in_13, main_Colormap_1_in_14, main_Colormap_1_in_15, main_Colormap_1_in_16, main_Colormap_1_in_17, main_Colormap_1_in_18, main_Colormap_1_in_19 ) [instance: 1, cache: 1]; // // node Color[3]: x = 142, y = 190, inputs = 5, label = Color // main_Color_3_out_1 = Color( main_RubberSheet_1_out_1, main_Colormap_1_out_1, main_Color_3_in_3, main_Color_3_in_4, main_Color_3_in_5 ) [instance: 3, cache: 1]; // // node Shade[1]: x = 320, y = 256, inputs = 8, label = Shade // input[2]: defaulting = 0, visible = 1, type = 3, value = 0 // main_Shade_1_out_1 = Shade( main_Color_3_out_1, main_Shade_1_in_2, main_Shade_1_in_3, main_Shade_1_in_4, main_Shade_1_in_5, main_Shade_1_in_6, main_Shade_1_in_7, main_Shade_1_in_8 ) [instance: 1, cache: 1]; // // node AutoCamera[1]: x = 356, y = 371, inputs = 9, label = AutoCamera // input[3]: defaulting = 0, visible = 0, type = 5, value = 1.0 // input[4]: defaulting = 0, visible = 0, type = 1, value = 200 // input[5]: defaulting = 0, visible = 0, type = 5, value = 3.8 // main_AutoCamera_1_out_1 = AutoCamera( main_Shade_1_out_1, main_AutoCamera_1_in_2, main_AutoCamera_1_in_3, main_AutoCamera_1_in_4, main_AutoCamera_1_in_5, main_AutoCamera_1_in_6, main_AutoCamera_1_in_7, main_AutoCamera_1_in_8, main_AutoCamera_1_in_9 ) [instance: 1, cache: 1]; // // node Render[1]: x = 217, y = 445, inputs = 3, label = Render // main_Render_1_out_1 = Render( main_Shade_1_out_1, main_AutoCamera_1_out_1, main_Render_1_in_3 ) [instance: 1, cache: 1]; // // node Display[1]: x = 373, y = 500, inputs = 8, label = Display // depth: value = 24 // window: position = (0.0063,0.0000), size = 0.1338x0.9156 // main_Display_1_out_1[cache: 2] = Display( main_Render_1_out_1, main_Display_1_in_2, main_Display_1_in_3, main_Display_1_in_4, main_Display_1_in_5, main_Display_1_in_6, main_Display_1_in_7, main_Display_1_in_8 ) [instance: 1, cache: 1]; // network: end of macro body } main_Import_1_in_1 = "plot2d.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_RubberSheet_1_in_2 = NULL; main_RubberSheet_1_in_3 = NULL; main_RubberSheet_1_in_4 = NULL; main_RubberSheet_1_out_1 = NULL; main_Colormap_1_in_1 = { [0.091397849 0.0] [0.18010753 0.16589862] }; main_Colormap_1_in_2 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_1_in_3 = { [0.0 0.0] [0.077956989 1.0] }; main_Colormap_1_in_4 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_1_in_5 = "Colormap_1"; main_Colormap_1_in_7 = NULL; main_Colormap_1_in_8 = NULL; main_Colormap_1_in_9 = NULL; main_Colormap_1_in_10 = NULL; main_Colormap_1_in_11 = NULL; main_Colormap_1_in_12 = { 0.037809622 1896.2094 }; main_Colormap_1_in_13 = NULL; main_Colormap_1_in_14 = NULL; main_Colormap_1_in_15 = NULL; main_Colormap_1_in_16 = NULL; main_Colormap_1_in_17 = 0.037809622; main_Colormap_1_in_18 = 1896.2094; main_Colormap_1_in_19 = NULL; main_Colormap_1_out_1 = NULL; main_Color_3_in_3 = NULL; main_Color_3_in_4 = NULL; main_Color_3_in_5 = NULL; main_Color_3_out_1 = NULL; main_Shade_1_in_2 = 0; main_Shade_1_in_3 = NULL; main_Shade_1_in_4 = NULL; main_Shade_1_in_5 = NULL; main_Shade_1_in_6 = NULL; main_Shade_1_in_7 = NULL; main_Shade_1_in_8 = NULL; main_Shade_1_out_1 = NULL; main_AutoCamera_1_in_2 = NULL; main_AutoCamera_1_in_3 = 1.0; main_AutoCamera_1_in_4 = 200; main_AutoCamera_1_in_5 = 3.8; main_AutoCamera_1_in_6 = NULL; main_AutoCamera_1_in_7 = NULL; main_AutoCamera_1_in_8 = NULL; main_AutoCamera_1_in_9 = NULL; main_AutoCamera_1_out_1 = NULL; main_Render_1_in_3 = NULL; main_Render_1_out_1 = NULL; main_Display_1_in_2 = NULL; main_Display_1_in_3 = "X24,,"; main_Display_1_in_4 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GW band gap calculation of LiF. Plot the total spectral function GWTSF.OUT to ! find the indirect gap. tasks 0 600 610 ! G-vector cut-off of local contribution to RPA gmaxrf 3.0 ! temperature of system (determines the Matsubara frequency spacing) tempk 1500.0 nempty 8 wplot 800 100 0 : nwplot, ngrkf, nswplot -1.5 1.5 : wplot avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 4 4 4 elk-10.4.5/examples/PaxHeaders/RDMFT0000644000000000000000000000013214760372377014067 xustar0030 mtime=1740764415.897367352 30 atime=1740764415.896367347 30 ctime=1740764415.897367352 elk-10.4.5/examples/RDMFT/0000755002504400250440000000000014760372377016666 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/RDMFT/PaxHeaders/NiO0000644000000000000000000000013214760372377014554 xustar0030 mtime=1740764415.900367368 30 atime=1740764415.897367352 30 ctime=1740764415.900367368 elk-10.4.5/examples/RDMFT/NiO/0000755002504400250440000000000014760372377017353 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0.5448000000 23.98750000 0.5472000000 22.43500000 0.5496000000 18.89666667 0.5520000000 16.63333333 0.5544000000 15.11333333 0.5568000000 13.59583333 0.5592000000 12.42333333 0.5616000000 11.14750000 0.5640000000 10.05500000 0.5664000000 8.917500000 0.5688000000 7.934166667 0.5712000000 6.838333333 0.5736000000 5.934166667 0.5760000000 5.045000000 0.5784000000 4.368333333 0.5808000000 3.731666667 0.5832000000 3.260833333 0.5856000000 2.792500000 0.5880000000 2.370000000 0.5904000000 1.945833333 0.5928000000 1.700000000 0.5952000000 1.330833333 0.5976000000 1.141666667 elk-10.4.5/examples/RDMFT/NiO/PaxHeaders/elk.in0000644000000000000000000000013214760372377015734 xustar0030 mtime=1740764415.901367373 30 atime=1740764415.900367368 30 ctime=1740764415.901367373 elk-10.4.5/examples/RDMFT/NiO/elk.in0000644002504400250440000000150314760372377020455 0ustar00dewhurstdewhurst00000000000000 ! Reduced density matrix functional theory (RDMFT) example for NiO. tasks 0 300 10 swidth 0.001 dosocc .false. dos 500 100 0 -0.6 0.6 ! maximum number of RDMFT self-consistent loops rdmmaxscl 2 ! maximum number of iterations per self-consistent loop for determining the ! natural orbitals via steepest-descent maxitc 10 ! maximum number of iterations per self-consistent loop for determining the ! occupation numbers via steepest-descent maxitn 100 ! RDMFT exchange-correlation functional, in this case the 'power functional' rdmxctype 2 ! coefficient of the power functional rdmalpha 0.65 nempty 10 ngridk 4 4 4 vkloff 0.25 0.5 0.625 avec 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 scale 3.9468 sppath '../../../species/' atoms 2 'Ni.in' 1 0.0 0.0 0.0 'O.in' 1 0.5 0.5 0.5 elk-10.4.5/examples/PaxHeaders/XMCD0000644000000000000000000000013214760372377013746 xustar0030 mtime=1740764415.902367378 30 atime=1740764415.901367373 30 ctime=1740764415.902367378 elk-10.4.5/examples/XMCD/0000755002504400250440000000000014760372377016545 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/XMCD/PaxHeaders/Fe0000644000000000000000000000013214760372377014300 xustar0030 mtime=1740764415.904367388 30 atime=1740764415.902367378 30 ctime=1740764415.904367388 elk-10.4.5/examples/XMCD/Fe/0000755002504400250440000000000014760372377017077 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/XMCD/Fe/PaxHeaders/Fe_lo.in0000644000000000000000000000013214760372377015731 xustar0030 mtime=1740764415.904367388 30 atime=1740764415.903367383 30 ctime=1740764415.904367388 elk-10.4.5/examples/XMCD/Fe/Fe_lo.in0000644002504400250440000000366014760372377020460 0ustar00dewhurstdewhurst00000000000000 'Fe_lo' : spsymb 'iron' : spname -26.0000 : spzn 101799.2074 : spmass 0.392232E-06 2.0000 35.6837 500 : sprmin, rmt, sprmax, nrmt 10 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 T 2 1 1 2.00000 F 2 1 2 4.00000 F 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 2.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -26.0000 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -3.6844 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -2.4317 0 T 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -0.5316 0 T elk-10.4.5/examples/XMCD/Fe/PaxHeaders/elk.in0000644000000000000000000000013214760372377015460 xustar0030 mtime=1740764415.905367394 30 atime=1740764415.905367394 30 ctime=1740764415.905367394 elk-10.4.5/examples/XMCD/Fe/elk.in0000644002504400250440000000252014760372377020201 0ustar00dewhurstdewhurst00000000000000 ! Soft x-ray absorption spectroscopy example for bcc Fe, including XAS, XMCD, ! and XMLD. Species file Fe_lo.in has an additional local orbital at the 2p ! energy. Spin-orbit coupling has to be included for 2p 1/2 - 2p 3/2 splitting. ! XAS, XMCD, and XMLD are computed via first order optical response. Fe is ! cubic, hence the following relations hold for B || z: ! ! XAS = 1/3 * Im[ 2*eps_xx + eps_zz ] = 1/3 * Tr(Im[eps]) ! XMCD = Im[ sigma_xy ] = -2*Re[ eps_xy ] ! XMLD = Im[ eps_xx - eps_zz ] ! ! Similarly, the real parts of the epsilon and sigma tensor are related to the ! Faraday effect. A much larger number of k-points is necessary for a well ! converged spectrum. ! Example by Markus Meinert. tasks 0 120 121 wplot 400 200 0 25.0 26.5 ! compute the xx, xy, and zz components optcomp 1 1 1 2 3 3 spinpol .true. spinorb .true. ! use GGA xctype 20 ngridk 8 8 8 bfieldc 0.0 0.0 0.01 ! large number of empty states necessary for "continuum" absorption nempty 20 ! a Lorentzian broadening is applied to the spectrum swidth 0.01 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 atoms 1 : nspecies 'Fe_lo.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/examples/PaxHeaders/libxc0000644000000000000000000000013214760372377014314 xustar0030 mtime=1740764415.906367399 30 atime=1740764415.906367399 30 ctime=1740764415.906367399 elk-10.4.5/examples/libxc/0000755002504400250440000000000014760372377017113 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/libxc/PaxHeaders/Al0000644000000000000000000000013214760372377014650 xustar0030 mtime=1740764415.907367404 30 atime=1740764415.906367399 30 ctime=1740764415.907367404 elk-10.4.5/examples/libxc/Al/0000755002504400250440000000000014760372377017447 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/libxc/Al/PaxHeaders/elk.in0000644000000000000000000000013214760372377016030 xustar0030 mtime=1740764415.908367409 30 atime=1740764415.908367409 30 ctime=1740764415.908367409 elk-10.4.5/examples/libxc/Al/elk.in0000644002504400250440000000144214760372377020553 0ustar00dewhurstdewhurst00000000000000 ! Test of the Libxc library. Follow the instructions in the Elk manual for the ! installation of libxc. tasks 0 ! Libxc is selected with xctype(1)=100. The remaining two numbers are the ! exchange and correlation functionals, respectively - in this case Slater ! exchange and Perdew-Wang correlation. Refer to the file 'elk/src/libxcf03.f90' ! for the complete list of functionals and associated numbers. xctype 100 1 13 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.8267 ! this is the relative path to the species files sppath '../../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/PaxHeaders/miscellaneous0000644000000000000000000000013214760372377016056 xustar0030 mtime=1740764415.916367451 30 atime=1740764415.909367415 30 ctime=1740764415.916367451 elk-10.4.5/examples/miscellaneous/0000755002504400250440000000000014760372377020655 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/miscellaneous/PaxHeaders/GaAs-effective-mass0000644000000000000000000000012714760372377021574 xustar0029 mtime=1740764415.91036742 29 atime=1740764415.91036742 29 ctime=1740764415.91036742 elk-10.4.5/examples/miscellaneous/GaAs-effective-mass/0000755002504400250440000000000014760372377024367 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/miscellaneous/GaAs-effective-mass/PaxHeaders/elk.in0000644000000000000000000000013214760372377022750 xustar0030 mtime=1740764415.911367425 30 atime=1740764415.911367425 30 ctime=1740764415.911367425 elk-10.4.5/examples/miscellaneous/GaAs-effective-mass/elk.in0000644002504400250440000000120514760372377025470 0ustar00dewhurstdewhurst00000000000000 ! Effective mass tensors of GaAs using the Perdew-Burke-Ernzerhof GGA functional. ! Try recalculating the tensors with spin-orbit coupling switched on. tasks 0 25 ! k-point at which the effective mass is to be calculated for all states vklem 0.5 0.0 0.0 xctype 20 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 ngridk 4 4 4 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/miscellaneous/PaxHeaders/Al-STM0000644000000000000000000000013114760372377017052 xustar0030 mtime=1740764415.915367446 29 atime=1740764415.91236743 30 ctime=1740764415.915367446 elk-10.4.5/examples/miscellaneous/Al-STM/0000755002504400250440000000000014760372377021652 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/miscellaneous/Al-STM/PaxHeaders/elk.in0000644000000000000000000000013214760372377020233 xustar0030 mtime=1740764415.913367435 30 atime=1740764415.913367435 30 ctime=1740764415.913367435 elk-10.4.5/examples/miscellaneous/Al-STM/elk.in0000644002504400250440000000142014760372377022752 0ustar00dewhurstdewhurst00000000000000 ! STM image of the surface of aluminium with an embedded oygen atom. Try using ! OpenDX to plot the image. tasks 0 162 ! the z-coordinate of the plotting plane is the 'height' of the STM tip plot2d 0.0 0.0 0.25 2.0 0.0 0.25 0.0 2.0 0.25 200 200 ! use small cut-off just for testing rgkmax 6.0 avec 15.0 0.0 0.0 0.0 15.0 0.0 0.0 0.0 7.5 sppath '../../../species/' atoms 2 : nspecies 'Al.in' : spfname 7 : natoms; atposl below 0.0 0.0 0.0 0.0 0.5 0.0 0.50 0.0 0.0 0.25 0.25 0.0 0.25 0.75 0.0 0.75 0.25 0.0 0.75 0.75 0.0 'O.in' 1 0.5 0.5 0.0 ngridk 1 1 1 vkloff 0.25 0.625 0.0 elk-10.4.5/examples/miscellaneous/Al-STM/PaxHeaders/stm2d.general0000644000000000000000000000012714760372377021524 xustar0029 mtime=1740764415.91436744 29 atime=1740764415.91436744 29 ctime=1740764415.91436744 elk-10.4.5/examples/miscellaneous/Al-STM/stm2d.general0000644002504400250440000000027314760372377024244 0ustar00dewhurstdewhurst00000000000000file = ./STM2D.OUT grid = 200 x 200 format = ascii interleaving = field majority = column header = lines 1 field = locations, field0 structure = 2-vector, scalar type = float, float end elk-10.4.5/examples/miscellaneous/Al-STM/PaxHeaders/stm2d.net0000644000000000000000000000013214760372377020671 xustar0030 mtime=1740764415.916367451 30 atime=1740764415.915367446 30 ctime=1740764415.916367451 elk-10.4.5/examples/miscellaneous/Al-STM/stm2d.net0000644002504400250440000001263514760372377023422 0ustar00dewhurstdewhurst00000000000000// // time: Sun Oct 15 18:48:57 2006 // // version: 3.2.0 (format), 4.3.2 (DX) // // // MODULE main // workspace: width = 392, height = 525 // layout: snap = 0, width = 50, height = 50, align = NN // macro main( ) -> ( ) { // // node Import[1]: x = 40, y = 40, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "stm2d.general" // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Colormap[1]: x = 245, y = 132, inputs = 19, label = Colormap // input[1]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.0] [1.0 0.0] } // input[2]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.0] [1.0 0.0] } // input[3]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.0] [1.0 1.0] } // input[4]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [1.0 1.0] } // input[5]: defaulting = 0, visible = 0, type = 32, value = "Colormap_1" // input[7]: defaulting = 1, visible = 0, type = 5, value = 0.0043241107 // input[8]: defaulting = 1, visible = 0, type = 5, value = 0.045520809 // input[9]: defaulting = 1, visible = 0, type = 1, value = 20 // input[12]: defaulting = 0, visible = 0, type = 16777221, value = { 0.0043241107 0.045520809 } // input[17]: defaulting = 0, visible = 0, type = 5, value = 0.0043241107 // input[18]: defaulting = 0, visible = 0, type = 5, value = 0.045520809 // window: position = (0.0000,0.0000), size = 0.6348x0.5859 // main_Colormap_1_out_1[cache: 2], main_Colormap_1_out_2[cache: 2] = Colormap( main_Colormap_1_in_1, main_Colormap_1_in_2, main_Colormap_1_in_3, main_Colormap_1_in_4, main_Colormap_1_in_5, main_Import_1_out_1, main_Colormap_1_in_7, main_Colormap_1_in_8, main_Colormap_1_in_9, main_Colormap_1_in_10, main_Colormap_1_in_11, main_Colormap_1_in_12, main_Colormap_1_in_13, main_Colormap_1_in_14, main_Colormap_1_in_15, main_Colormap_1_in_16, main_Colormap_1_in_17, main_Colormap_1_in_18, main_Colormap_1_in_19 ) [instance: 1, cache: 1]; // // node Color[1]: x = 81, y = 206, inputs = 5, label = Color // main_Color_1_out_1 = Color( main_Import_1_out_1, main_Colormap_1_out_1, main_Color_1_in_3, main_Color_1_in_4, main_Color_1_in_5 ) [instance: 1, cache: 1]; // // node AutoCamera[1]: x = 300, y = 292, inputs = 9, label = AutoCamera // input[3]: defaulting = 0, visible = 0, type = 5, value = 35.0 // input[4]: defaulting = 0, visible = 0, type = 1, value = 512 // input[5]: defaulting = 0, visible = 0, type = 5, value = 1.0 // input[9]: defaulting = 0, visible = 0, type = 32, value = "white" // main_AutoCamera_1_out_1 = AutoCamera( main_Color_1_out_1, main_AutoCamera_1_in_2, main_AutoCamera_1_in_3, main_AutoCamera_1_in_4, main_AutoCamera_1_in_5, main_AutoCamera_1_in_6, main_AutoCamera_1_in_7, main_AutoCamera_1_in_8, main_AutoCamera_1_in_9 ) [instance: 1, cache: 1]; // // node Render[1]: x = 174, y = 347, inputs = 3, label = Render // main_Render_1_out_1 = Render( main_Color_1_out_1, main_AutoCamera_1_out_1, main_Render_1_in_3 ) [instance: 1, cache: 1]; // // node Display[1]: x = 142, y = 463, inputs = 8, label = Display // depth: value = 24 // window: position = (0.0000,0.0000), size = 0.5137x0.7214 // main_Display_1_out_1[cache: 2] = Display( main_Render_1_out_1, main_Display_1_in_2, main_Display_1_in_3, main_Display_1_in_4, main_Display_1_in_5, main_Display_1_in_6, main_Display_1_in_7, main_Display_1_in_8 ) [instance: 1, cache: 1]; // network: end of macro body } main_Import_1_in_1 = "stm2d.general"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Colormap_1_in_1 = { [0.0 0.0] [1.0 0.0] }; main_Colormap_1_in_2 = { [0.0 0.0] [1.0 0.0] }; main_Colormap_1_in_3 = { [0.0 0.0] [1.0 1.0] }; main_Colormap_1_in_4 = { [0.0 1.0] [1.0 1.0] }; main_Colormap_1_in_5 = "Colormap_1"; main_Colormap_1_in_7 = NULL; main_Colormap_1_in_8 = NULL; main_Colormap_1_in_9 = NULL; main_Colormap_1_in_10 = NULL; main_Colormap_1_in_11 = NULL; main_Colormap_1_in_12 = { 0.0043241107 0.045520809 }; main_Colormap_1_in_13 = NULL; main_Colormap_1_in_14 = NULL; main_Colormap_1_in_15 = NULL; main_Colormap_1_in_16 = NULL; main_Colormap_1_in_17 = 0.0043241107; main_Colormap_1_in_18 = 0.045520809; main_Colormap_1_in_19 = NULL; main_Colormap_1_out_1 = NULL; main_Color_1_in_3 = NULL; main_Color_1_in_4 = NULL; main_Color_1_in_5 = NULL; main_Color_1_out_1 = NULL; main_AutoCamera_1_in_2 = NULL; main_AutoCamera_1_in_3 = 35.0; main_AutoCamera_1_in_4 = 512; main_AutoCamera_1_in_5 = 1.0; main_AutoCamera_1_in_6 = NULL; main_AutoCamera_1_in_7 = NULL; main_AutoCamera_1_in_8 = NULL; main_AutoCamera_1_in_9 = "white"; main_AutoCamera_1_out_1 = NULL; main_Render_1_in_3 = NULL; main_Render_1_out_1 = NULL; main_Display_1_in_2 = NULL; main_Display_1_in_3 = "X24,,"; main_Display_1_in_4 = NULL; main_Display_1_in_5 = NULL; main_Display_1_in_6 = NULL; main_Display_1_in_7 = NULL; main_Display_1_in_8 = NULL; Executive("product version 4 3 2"); $sync main(); elk-10.4.5/examples/miscellaneous/PaxHeaders/Al-exp[iq.r]0000644000000000000000000000013214760372377020266 xustar0030 mtime=1740764415.917367456 30 atime=1740764415.916367451 30 ctime=1740764415.917367456 elk-10.4.5/examples/miscellaneous/Al-exp[iq.r]/0000755002504400250440000000000014760372377023065 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/miscellaneous/Al-exp[iq.r]/PaxHeaders/elk.in0000644000000000000000000000013214760372377021446 xustar0030 mtime=1740764415.918367461 30 atime=1740764415.917367456 30 ctime=1740764415.918367461 elk-10.4.5/examples/miscellaneous/Al-exp[iq.r]/elk.in0000644002504400250440000000136614760372377024176 0ustar00dewhurstdewhurst00000000000000 ! Computes < i,k+q | exp(iq.r) | j,k > matrix elements. The q-vector is ! stored in vecql and the outputted k-points are selected with kstlist. ! Note that q should be chosen commensurate with the k-point grid. tasks 0 130 ! write out useful variables to VARIABLES.OUT wrtvars .true. ! high-quality calculation highq .true. ! q-vector vecql 0.0 0.0 0.125 ! list of k-points kstlist 1 2 3 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.8267 ! this is the relative path to the species files sppath '../../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 ngridk 8 8 8 elk-10.4.5/examples/PaxHeaders/structural-optimisation0000644000000000000000000000013214760372377020140 xustar0030 mtime=1740764415.926367503 30 atime=1740764415.918367461 30 ctime=1740764415.926367503 elk-10.4.5/examples/structural-optimisation/0000755002504400250440000000000014760372377022737 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structural-optimisation/PaxHeaders/Si-atom-opt0000644000000000000000000000013214760372377022251 xustar0030 mtime=1740764415.920367472 30 atime=1740764415.919367466 30 ctime=1740764415.920367472 elk-10.4.5/examples/structural-optimisation/Si-atom-opt/0000755002504400250440000000000014760372377025050 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structural-optimisation/Si-atom-opt/PaxHeaders/elk.in0000644000000000000000000000013214760372377023431 xustar0030 mtime=1740764415.921367477 30 atime=1740764415.920367472 30 ctime=1740764415.921367477 elk-10.4.5/examples/structural-optimisation/Si-atom-opt/elk.in0000644002504400250440000000107714760372377026160 0ustar00dewhurstdewhurst00000000000000 ! Silicon geometry optimisation example. The equilibrium atomic positions are ! found using tasks=2. Updated positions are written to GEOMETRY_OPT.OUT for ! each optimisation step. tasks 2 ! use Broyden mixing of the potential mixtype 3 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.27 0.27 0.27 ngridk 2 2 2 vkloff 0.5 0.5 0.5 elk-10.4.5/examples/structural-optimisation/PaxHeaders/BaTiO3-lattice-opt0000644000000000000000000000013214760372377023404 xustar0030 mtime=1740764415.922367482 30 atime=1740764415.921367477 30 ctime=1740764415.922367482 elk-10.4.5/examples/structural-optimisation/BaTiO3-lattice-opt/0000755002504400250440000000000014760372377026203 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structural-optimisation/BaTiO3-lattice-opt/PaxHeaders/elk.in0000644000000000000000000000013214760372377024564 xustar0030 mtime=1740764415.923367487 30 atime=1740764415.923367487 30 ctime=1740764415.923367487 elk-10.4.5/examples/structural-optimisation/BaTiO3-lattice-opt/elk.in0000644002504400250440000000136614760372377027314 0ustar00dewhurstdewhurst00000000000000 ! Example taken from the Elk forum demonstrating the lattice optimisation of ! BaTiO3 using the PBEsol functional. With thanks to David Tompsett. ! See: http://sourceforge.net/p/elk/discussion/897820/thread/db2127bd/#24b6 tasks 2 latvopt 1 epspot 1.e-7 epsstress 1.e-3 mixtype 3 xctype 22 isgkmax -2 lmaxapw 8 rgkmax 8.0 gmaxvr 18.0 ngridk 10 10 10 avec 7.576 0.0 0.0 0.0 7.576 0.0 0.0 0.0 7.576 sppath '../../../species/' atoms 3 : nspecies 'Ba.in' : spfname 1 : natoms; atpos below 0.0 0.0 0.0 'Ti.in' 1 0.5 0.5 0.5 'O.in' 3 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 elk-10.4.5/examples/structural-optimisation/PaxHeaders/Ge-lattice-opt0000644000000000000000000000013214760372377022716 xustar0030 mtime=1740764415.924367492 30 atime=1740764415.924367492 30 ctime=1740764415.924367492 elk-10.4.5/examples/structural-optimisation/Ge-lattice-opt/0000755002504400250440000000000014760372377025515 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structural-optimisation/Ge-lattice-opt/PaxHeaders/elk.in0000644000000000000000000000013214760372377024076 xustar0030 mtime=1740764415.925367498 30 atime=1740764415.925367498 30 ctime=1740764415.925367498 elk-10.4.5/examples/structural-optimisation/Ge-lattice-opt/elk.in0000644002504400250440000000273214760372377026624 0ustar00dewhurstdewhurst00000000000000 ! Unit cell optimisation for Ge with the PBE functional. This is performed with ! geometric optimisation in which the lattice vectors are changed. ! Setting 'latvopt' to 1 performs full unconstrained optimisation of the lattice ! vectors. Setting it to 2 results in an iso-volumetric optimisation. In both ! cases, the atomic positions are also optimised. To constrain the atomic ! positions, set the nuclear mass to be a negative number in the species file. ! As the calculation progresses, you can plot the files TOTENERGY_OPT.OUT and ! STRESSMAX.OUT to see the change in the total energy and stress tensor. The ! modulus of the maximum force on the atoms is written to FORCEMAX.OUT. ! The updated unit cell geometry is written to GEOMETRY_OPT.OUT. The last entry ! in this file contains the final lattice parameters and atomic positions. tasks 2 ! unconstrained optimisation of the lattice vectors latvopt 1 ! no atomic position optimisation atpopt 0 mixtype 3 ! switch on high-quality parameters for accurate stress tensors highq .true. ! switch off automatic determination of the k-point grid autokpt .false. ngridk 4 4 4 ! PBE exchange-correlation functional xctype 20 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 5.3451 sppath '../../../species/' atoms 1 : nspecies 'Ge.in' : spfname 2 : natoms; atposl below 0.0 0.0 0.0 0.25 0.25 0.25 elk-10.4.5/examples/structural-optimisation/PaxHeaders/MgB2-lattice-opt0000644000000000000000000000013214760372377023112 xustar0030 mtime=1740764415.926367503 30 atime=1740764415.926367503 30 ctime=1740764415.926367503 elk-10.4.5/examples/structural-optimisation/MgB2-lattice-opt/0000755002504400250440000000000014760372377025711 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/examples/structural-optimisation/MgB2-lattice-opt/PaxHeaders/elk.in0000644000000000000000000000013214760372377024272 xustar0030 mtime=1740764415.927367508 30 atime=1740764415.927367508 30 ctime=1740764415.927367508 elk-10.4.5/examples/structural-optimisation/MgB2-lattice-opt/elk.in0000644002504400250440000000336214760372377027020 0ustar00dewhurstdewhurst00000000000000 ! Automatic determination of the c/a ratio of MgB2. This is performed with ! geometric optimisation which involves changing of the lattice vectors whilst ! maintaining the unit cell volume. ! Setting 'latvopt' to 1 performs full unconstrained optimisation of the lattice ! vectors. Setting it to 2 results in an optimisation over all strain tensors ! except isotropic scaling. In both cases, the atomic positions are also ! optimised. To constrain the atomic positions, set 'atpopt' to 0 or change the ! nuclear mass to be a negative number in a particular species file. In the case ! of MgB2, the atomic positions remain fixed because of symmetry. ! As the calculation progresses, you can plot the files TOTENERGY_OPT.OUT and ! STRESSMAX.OUT to see the change in the total energy and stress tensor. The ! modulus of the maximum force on the atoms is written to FORCEMAX.OUT. ! The updated unit cell geometry is written to GEOMETRY_OPT.OUT. The last entry ! in this file contains the final lattice parameters and atomic positions. tasks 2 ! lattice vector optimisation while maintaining the unit cell volume latvopt 2 ! no atomic position optimisation atpopt 0 ! high-quality calculation for precise total energies highq .true. ! speed the calculation up with Broyden mixing mixtype 3 avec 5.8316944 0.0 0.0 -2.9158472 5.050395498 0.0 0.0 0.0 6.659394380 ! decrease the unit cell volume to increase the pressure scale 0.9 sppath '../../../species/' atoms 2 : nspecies 'Mg.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'B.in' 2 0.33333333 0.66666667 0.5 0.66666667 0.33333333 0.5 elk-10.4.5/PaxHeaders/tests0000644000000000000000000000013214760372400012522 xustar0030 mtime=1740764416.496370462 30 atime=1740764415.940367575 30 ctime=1740764416.496370462 elk-10.4.5/tests/0000755002504400250440000000000014760372400015321 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/PaxHeaders/test0000644000000000000000000000013214760372377013516 xustar0030 mtime=1740764415.941367581 30 atime=1740764415.941367581 30 ctime=1740764415.941367581 elk-10.4.5/tests/test0000755002504400250440000000064414760372377016247 0ustar00dewhurstdewhurst00000000000000#! /bin/sh # Test suite script for the Elk Code for i in test_* do cd $i echo echo "Running test in directory $i..." \rm -f *.OUT gmon.out fort.* OMP_NUM_THREADS=8 OMP_STACKSIZE=20M ../../src/elk > test.log NERROR=`grep -c Error test.log` if test $NERROR -gt 0 then echo " Failed! See test.log and output files" else echo " Passed" \rm -f *.OUT test.log fort.* gmon.out fi cd .. done elk-10.4.5/tests/PaxHeaders/test_0310000644000000000000000000000013214760372377014101 xustar0030 mtime=1740764415.956367659 30 atime=1740764415.942367586 30 ctime=1740764415.956367659 elk-10.4.5/tests/test_031/0000755002504400250440000000000014760372377016700 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_031/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372377016060 xustar0030 mtime=1740764415.944367596 30 atime=1740764415.944367596 30 ctime=1740764415.944367596 elk-10.4.5/tests/test_031/TEST_705.OUT_0000644002504400250440000000010114760372377020572 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 8 elk-10.4.5/tests/test_031/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372377016055 xustar0030 mtime=1740764415.946367607 30 atime=1740764415.945367601 30 ctime=1740764415.946367607 elk-10.4.5/tests/test_031/TEST_900.OUT_0000644002504400250440000000007014760372377020574 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 3383 elk-10.4.5/tests/test_031/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372377016056 xustar0030 mtime=1740764415.947367612 30 atime=1740764415.947367612 30 ctime=1740764415.947367612 elk-10.4.5/tests/test_031/TEST_910.OUT_0000644002504400250440000000160414760372377020601 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 27 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.271443785498 5 0.271443785498 6 -0.271443785498 7 0.542887570996 8 0.542887570996 9 -0.542887570996 10 0.542887570996 11 0.219392771266E-16 12 -0.219392771266E-16 13 0.814331356494 14 0.271443785498 15 -0.271443785498 16 1.08577514199 17 0.438785542532E-16 18 -0.438785542532E-16 19 -0.219392771266E-16 20 0.542887570996 21 0.219392771266E-16 22 0.271443785498 23 0.814331356494 24 -0.271443785498 25 0.542887570996 26 0.542887570996 27 -0.335718741046E-16 elk-10.4.5/tests/test_031/PaxHeaders/elk.in0000644000000000000000000000013214760372377015261 xustar0030 mtime=1740764415.948367617 30 atime=1740764415.948367617 30 ctime=1740764415.948367617 elk-10.4.5/tests/test_031/elk.in0000644002504400250440000000115714760372377020007 0ustar00dewhurstdewhurst00000000000000 tasks 0 478 500 test .true. epspot 1.e-8 nxlo 1 swidth 0.01 deltaph 0.02 rgkmax 7.0 gmaxvr 12.0 lmaxi 2 lmaxo 7 lmaxapw 8 lorbcnd .false. nxoapwlo 1 nempty 8 ngridk 3 3 3 wplot 200 100 0 0.0 4.0 tstime 50.0 dtimes 0.5 avec 3.85788 3.85788 0.0 3.85788 0.0 3.85788 0.0 3.85788 3.85788 sppath '../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'H.in' 1 0.5 0.5 0.5 elk-10.4.5/tests/test_031/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372377016051 xustar0030 mtime=1740764415.950367627 30 atime=1740764415.949367622 30 ctime=1740764415.950367627 elk-10.4.5/tests/test_031/TEST_500.OUT_0000644002504400250440000000013514760372377020572 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.491824272854E-02 elk-10.4.5/tests/test_031/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372377016052 xustar0030 mtime=1740764415.951367633 30 atime=1740764415.951367633 30 ctime=1740764415.951367633 elk-10.4.5/tests/test_031/TEST_510.OUT_0000644002504400250440000000014514760372377020574 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.209925858338 elk-10.4.5/tests/test_031/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372377016050 xustar0030 mtime=1740764415.953367643 30 atime=1740764415.952367638 30 ctime=1740764415.953367643 elk-10.4.5/tests/test_031/TEST_400.OUT_0000644002504400250440000000014114760372377020566 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 4.00200364157 elk-10.4.5/tests/test_031/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372377016044 xustar0030 mtime=1740764415.954367648 30 atime=1740764415.954367648 30 ctime=1740764415.954367648 elk-10.4.5/tests/test_031/TEST_000.OUT_0000644002504400250440000000012614760372377020565 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -7.87264580092 elk-10.4.5/tests/test_031/PaxHeaders/TEST_460.OUT_0000644000000000000000000000013214760372377016056 xustar0030 mtime=1740764415.955367653 30 atime=1740764415.955367653 30 ctime=1740764415.955367653 elk-10.4.5/tests/test_031/TEST_460.OUT_0000644002504400250440000000024714760372377020603 0ustar00dewhurstdewhurst00000000000000'total current of last time step' 2 3 0.500000000000E-03 1 0.144234585205E-01 2 0.173472347598E-17 3 -0.173472347598E-17 elk-10.4.5/tests/test_031/PaxHeaders/TEST_478.OUT_0000644000000000000000000000013214760372377016067 xustar0030 mtime=1740764415.957367664 30 atime=1740764415.957367664 30 ctime=1740764415.957367664 elk-10.4.5/tests/test_031/TEST_478.OUT_0000644002504400250440000002466214760372377020623 0ustar00dewhurstdewhurst00000000000000'dynamical Born effective charge' 3 200 0.100000000000E-01 1 1.31978213696 0.00000000000 2 1.26166505230 0.100621561097 3 1.14573382800 0.101076678251 4 1.08808302780 0.331963443137E-02 5 1.14338040467 -0.890510323179E-01 6 1.24467381982 -0.761505147698E-01 7 1.26590498046 0.301443957036E-01 8 1.15148441837 0.104944017963 9 0.987490773405 0.255746009274E-01 10 0.938306965399 -0.201214834408 11 1.09832755230 -0.423673484561 12 1.39368389918 -0.466097609236 13 1.63066822642 -0.283503688058 14 1.65611095527 -0.903740988907E-02 15 1.48944046876 0.155042806542 16 1.30581223486 0.110678416337 17 1.28102807189 -0.525132157396E-01 18 1.43483978701 -0.140727064641 19 1.61409602962 -0.339813656238E-01 20 1.63338007097 0.201169076908 21 1.44808983102 0.368066966376 22 1.20276185812 0.317840230738 23 1.10730212185 0.896231686072E-01 24 1.24879881429 -0.115543060342 25 1.50738930976 -0.108427991377 26 1.65486312715 0.119066192067 27 1.55278561355 0.380272565820 28 1.27693341326 0.451390864412 29 1.05754793899 0.264964805645 30 1.08543979967 -0.286619136495E-01 31 1.35063309688 -0.185082683352 32 1.65082078925 -0.677138286835E-01 33 1.75895541579 0.244253481034 34 1.60407067051 0.528942829486 35 1.31413789264 0.605937118411 36 1.09454152814 0.471149579085 37 1.05682092676 0.274181894928 38 1.14612374240 0.172216067144 39 1.21865384504 0.197756883762 40 1.18537776967 0.253352583907 41 1.08726322521 0.224088136805 42 1.04061014006 0.936398186539E-01 43 1.11475139972 -0.443403856740E-01 44 1.26277991376 -0.828150435534E-01 45 1.36882651283 -0.740088097333E-02 46 1.36153754990 0.909005090400E-01 47 1.28191710057 0.105850370731 48 1.24076783708 0.193702414387E-01 49 1.30878710799 -0.823301967546E-01 50 1.44680587353 -0.945997307880E-01 51 1.54379049792 0.196071520770E-02 52 1.52547104304 0.121003761710 53 1.42790430716 0.153455509045 54 1.36385055924 0.738788048266E-01 55 1.41342193092 -0.334267422297E-01 56 1.54456667622 -0.554902871512E-01 57 1.64177341054 0.380024263416E-01 58 1.61781039628 0.161096025823 59 1.50205020418 0.190838057730 60 1.41871495939 0.861862605544E-01 61 1.47220633787 -0.670809577154E-01 62 1.64655338076 -0.131164847943 63 1.81540112999 -0.430737029324E-01 64 1.85589917146 0.125455952355 65 1.76100227809 0.232712383727 66 1.64456789196 0.196921182687 67 1.63406789093 0.694347256873E-01 68 1.75234010043 -0.176487766223E-01 69 1.90058917260 0.210945387932E-01 70 1.95803781819 0.144501251376 71 1.90097129594 0.229397690613 72 1.82442535162 0.195655947886 73 1.84441844366 0.878412924496E-01 74 1.97732536582 0.303934809784E-01 75 2.11897094136 0.982927199052E-01 76 2.14964692751 0.233049301275 77 2.06327154979 0.294531701000 78 1.98676388319 0.204781953113 79 2.05879784135 0.403595092913E-01 80 2.28135102784 -0.306468264608E-01 81 2.49918742401 0.805375191429E-01 82 2.54809853088 0.272041636311 83 2.44115335624 0.329049706807 84 2.40109660285 0.143138997012 85 2.67322273685 -0.129397963597 86 3.26583925611 -0.147185880153 87 3.86509117445 0.328797387174 88 4.04273769596 1.18050940146 89 3.61190708342 1.96019645462 90 2.82245730035 2.21966240350 91 2.19421350803 1.88064325483 92 2.09731792226 1.31319373675 93 2.43707855524 1.01977216241 94 2.74534358817 1.17778006409 95 2.63580498260 1.45595209034 96 2.23222431909 1.31457543236 97 2.14990184771 0.570531178560 98 2.96970260827 -0.276040240724 99 4.61141116179 -0.315260023045 100 6.17688699381 1.03199050351 101 6.50470650739 3.38888022979 102 5.08462437871 5.49160855134 103 2.60986714532 6.02050615933 104 0.645505612641 4.62329200178 105 0.555665638217 2.32448591923 106 2.45166033839 0.919573537803 107 4.98229423378 1.72162658519 108 6.19540455924 4.56463204208 109 4.88971846902 7.82696850891 110 1.47882204379 9.49860432856 111 -2.27039360897 8.53515763469 112 -4.43339370306 5.52502204451 113 -4.18354614239 2.21200534426 114 -2.21682599090 0.264450542724 115 -0.101923436631 0.210168485676 116 0.891805999521 1.27613293057 117 0.600312775800 2.15399023706 118 -0.132781908788 2.03293892116 119 -0.272736583555 1.11284102298 120 0.569785132554 0.285699599226 121 1.91325374332 0.335598301974 122 2.88063054328 1.32937055462 123 2.91784738514 2.63911121582 124 2.17019941828 3.49349562109 125 1.27529431421 3.55928123127 126 0.819218807552 3.10097959209 127 0.929888074564 2.66357562815 128 1.29992581359 2.60825283761 129 1.54101732031 2.89548182834 130 1.51812021359 3.24386546185 131 1.38555153898 3.45970802203 132 1.34353500806 3.61754376264 133 1.37585243108 3.94430368145 134 1.21876392989 4.53864038382 135 0.586520061923 5.19355307178 136 -0.546679357801 5.48557295169 137 -1.84656283285 5.06207971373 138 -2.78106956203 3.90429310009 139 -2.92408745215 2.37866523214 140 -2.19576099313 1.05569846109 141 -0.905414928504 0.424156607144 142 0.400518066928 0.661830013536 143 1.19103371919 1.55954460030 144 1.19361377049 2.61427194817 145 0.537384975766 3.25744292727 146 -0.276355432457 3.14693605220 147 -0.611333110656 2.39858191728 148 -0.771258909040E-01 1.59954195694 149 1.14564049432 1.51202894673 150 2.28985451724 2.56748268528 151 2.41250606075 4.46000513775 152 1.04734305155 6.18143802464 153 -1.33860184936 6.59311056970 154 -3.48684448950 5.22342233915 155 -4.10833618153 2.72383468399 156 -2.79572398619 0.567015864060 157 -0.412624780842 0.927556022057E-01 158 1.41295971472 1.53704619384 159 1.41656792380 3.78306777379 160 -0.345446659436 5.10285596612 161 -2.45515262964 4.42033167242 162 -3.11902510805 2.17984082938 163 -1.51279615512 0.131010118703 164 1.50352681450 0.117194585614 165 3.87180665994 2.71289993562 166 3.72187667017 6.70806390969 167 0.679774522954 9.84252189792 168 -3.83995283429 10.2850817967 169 -7.56058712604 7.81138440844 170 -8.81297037587 3.86841108663 171 -7.51054315344 0.534737641952 172 -4.99829253002 -0.833472717556 173 -2.98522154839 -0.317135155934 174 -2.39767008105 0.904989083428 175 -2.95553422558 1.57158836617 176 -3.65694674871 1.21629001744 177 -3.67475842389 0.305162954564 178 -2.93968773937 -0.336015640535 179 -2.03149276120 -0.249795238918 180 -1.58575214330 0.353852806579 181 -1.76527211809 0.885365147780 182 -2.20600269075 0.920455196462 183 -2.40217250956 0.518552730541 184 -2.14366606370 0.909925276964E-01 185 -1.63510974791 0.873018356722E-03 186 -1.24852425881 0.273259715271 187 -1.17962220538 0.644081169788 188 -1.32151714398 0.850165405729 189 -1.43397990558 0.864010162689 190 -1.40958035624 0.865155901835 191 -1.37081109184 1.00720528232 192 -1.51622134466 1.22790436788 193 -1.88096131871 1.29300787209 194 -2.25540160234 1.03054597255 195 -2.34986386185 0.526644760662 196 -2.05683032250 0.883830474696E-01 197 -1.56617849983 -0.359507324741E-02 198 -1.22053829815 0.266484152055 199 -1.23356739675 0.634785761265 200 -1.51819157194 0.782183011563 elk-10.4.5/tests/PaxHeaders/test_0330000644000000000000000000000013214760372377014103 xustar0030 mtime=1740764415.966367711 30 atime=1740764415.958367669 30 ctime=1740764415.966367711 elk-10.4.5/tests/test_033/0000755002504400250440000000000014760372377016702 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_033/PaxHeaders/elk.in0000644000000000000000000000013214760372377015263 xustar0030 mtime=1740764415.959367674 30 atime=1740764415.959367674 30 ctime=1740764415.959367674 elk-10.4.5/tests/test_033/elk.in0000644002504400250440000000165514760372377020014 0ustar00dewhurstdewhurst00000000000000 ! Test of the piezoelectric tensor of hexagonal boron nitride. tasks 0 380 500 test .true. ngridk 4 4 4 avec 2.371605000 4.107740355 0.000000000 4.743210000 0.000000000 0.000000000 0.000000000 0.000000000 12.64227000 sppath '../../species/' atoms 2 : nspecies 'B.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.25000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.75000000 0.00000000 0.00000000 0.00000000 'N.in' : spfname 2 : natoms; atposl, bfcmt below 0.66666667 0.66666667 0.75000000 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.25000000 0.00000000 0.00000000 0.00000000 elk-10.4.5/tests/test_033/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372377016062 xustar0030 mtime=1740764415.960367679 30 atime=1740764415.960367679 30 ctime=1740764415.960367679 elk-10.4.5/tests/test_033/TEST_705.OUT_0000644002504400250440000000010114760372377020574 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests/test_033/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372377016057 xustar0030 mtime=1740764415.961367684 30 atime=1740764415.961367684 30 ctime=1740764415.961367684 elk-10.4.5/tests/test_033/TEST_900.OUT_0000644002504400250440000000007014760372377020576 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7159 elk-10.4.5/tests/test_033/PaxHeaders/TEST_910.OUT_0000644000000000000000000000012714760372377016064 xustar0029 mtime=1740764415.96236769 29 atime=1740764415.96236769 29 ctime=1740764415.96236769 elk-10.4.5/tests/test_033/TEST_910.OUT_0000644002504400250440000000652314760372377020610 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 108 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.00000000000 5 0.382147504865 6 0.00000000000 7 0.00000000000 8 0.764295009731 9 0.00000000000 10 0.330949447167 11 0.573221257298 12 0.00000000000 13 0.00000000000 14 0.00000000000 15 0.310681460208E-01 16 0.00000000000 17 0.382147504865 18 0.310681460208E-01 19 0.00000000000 20 0.764295009731 21 0.310681460208E-01 22 0.330949447167 23 0.573221257298 24 0.310681460208E-01 25 0.00000000000 26 0.00000000000 27 0.621362920417E-01 28 0.00000000000 29 0.382147504865 30 0.621362920417E-01 31 0.00000000000 32 0.764295009731 33 0.621362920417E-01 34 0.330949447167 35 0.573221257298 36 0.621362920417E-01 37 0.00000000000 38 0.00000000000 39 0.932044380625E-01 40 0.00000000000 41 0.382147504865 42 0.932044380625E-01 43 0.00000000000 44 0.764295009731 45 0.932044380625E-01 46 0.330949447167 47 0.573221257298 48 0.932044380625E-01 49 0.00000000000 50 0.00000000000 51 0.124272584083 52 0.00000000000 53 0.382147504865 54 0.124272584083 55 0.00000000000 56 0.764295009731 57 0.124272584083 58 0.330949447167 59 0.573221257298 60 0.124272584083 61 0.00000000000 62 0.00000000000 63 0.155340730104 64 0.00000000000 65 0.382147504865 66 0.155340730104 67 0.00000000000 68 0.764295009731 69 0.155340730104 70 0.330949447167 71 0.573221257298 72 0.155340730104 73 0.00000000000 74 0.00000000000 75 0.186408876125 76 0.00000000000 77 0.382147504865 78 0.186408876125 79 0.00000000000 80 0.764295009731 81 0.186408876125 82 0.330949447167 83 0.573221257298 84 0.186408876125 85 0.00000000000 86 0.00000000000 87 0.217477022146 88 0.00000000000 89 0.382147504865 90 0.217477022146 91 0.00000000000 92 0.764295009731 93 0.217477022146 94 0.330949447167 95 0.573221257298 96 0.217477022146 97 0.00000000000 98 0.00000000000 99 0.248545168167 100 0.00000000000 101 0.382147504865 102 0.248545168167 103 0.00000000000 104 0.764295009731 105 0.248545168167 106 0.330949447167 107 0.573221257298 108 0.248545168167 elk-10.4.5/tests/test_033/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372377016053 xustar0030 mtime=1740764415.963367695 30 atime=1740764415.963367695 30 ctime=1740764415.963367695 elk-10.4.5/tests/test_033/TEST_500.OUT_0000644002504400250440000000013514760372377020574 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.100000246516E-06 elk-10.4.5/tests/test_033/PaxHeaders/TEST_510.OUT_0000644000000000000000000000012414760372377016055 xustar0028 mtime=1740764415.9643677 28 atime=1740764415.9643677 28 ctime=1740764415.9643677 elk-10.4.5/tests/test_033/TEST_510.OUT_0000644002504400250440000000014514760372377020576 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.166157054774 elk-10.4.5/tests/test_033/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372377016052 xustar0030 mtime=1740764415.965367705 30 atime=1740764415.965367705 30 ctime=1740764415.965367705 elk-10.4.5/tests/test_033/TEST_400.OUT_0000644002504400250440000000014114760372377020570 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 23.9897070322 elk-10.4.5/tests/test_033/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372377016046 xustar0030 mtime=1740764415.966367711 30 atime=1740764415.966367711 30 ctime=1740764415.966367711 elk-10.4.5/tests/test_033/TEST_000.OUT_0000644002504400250440000000012614760372377020567 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -158.224926668 elk-10.4.5/tests/test_033/PaxHeaders/TEST_380.OUT_0000644000000000000000000000013214760372377016061 xustar0030 mtime=1740764415.967367716 30 atime=1740764415.967367716 30 ctime=1740764415.967367716 elk-10.4.5/tests/test_033/TEST_380.OUT_0000644002504400250440000000037114760372377020604 0ustar00dewhurstdewhurst00000000000000'Piezoelectric tensor' 2 6 0.500000000000E-04 1 0.575281407079E-04 2 -0.270756464108E-06 3 -0.479712460756E-09 4 0.116951016576E-03 5 -0.414406230432E-06 6 -0.129853424807E-07 elk-10.4.5/tests/PaxHeaders/test.sh0000644000000000000000000000013214760372377014127 xustar0030 mtime=1740764415.968367721 30 atime=1740764415.968367721 30 ctime=1740764415.968367721 elk-10.4.5/tests/test.sh0000755002504400250440000000064514760372377016661 0ustar00dewhurstdewhurst00000000000000#! /bin/sh # Test suite script for the Elk Code for i in test_* do cd $i echo echo "Running test in directory $i..." \rm -f *.OUT gmon.out fort.* OMP_NUM_THREADS=8 OMP_STACKSIZE=128M ../../src/elk > test.log NERROR=`grep -c Error test.log` if test $NERROR -gt 0 then echo " Failed! See test.log and output files" else echo " Passed" \rm -f *.OUT test.log fort.* gmon.out fi cd .. done elk-10.4.5/tests/PaxHeaders/test-mpi.sh0000644000000000000000000000013214760372377014712 xustar0030 mtime=1740764415.969367726 30 atime=1740764415.969367726 30 ctime=1740764415.969367726 elk-10.4.5/tests/test-mpi.sh0000755002504400250440000000066114760372377017442 0ustar00dewhurstdewhurst00000000000000#! /bin/sh # Test suite script for the Elk Code for i in test_* do cd $i echo echo "Running test in directory $i..." \rm -f *.OUT gmon.out fort.* OMP_NUM_THREADS=2 OMP_STACKSIZE=128M mpirun -n 4 ../../src/elk > test.log NERROR=`grep -c Error test.log` if test $NERROR -gt 0 then echo " Failed! See test.log and output files" else echo " Passed" \rm -f *.OUT test.log fort.* gmon.out fi cd .. done elk-10.4.5/tests/PaxHeaders/test_0040000644000000000000000000000013214760372377014101 xustar0030 mtime=1740764415.986367814 30 atime=1740764415.970367731 30 ctime=1740764415.986367814 elk-10.4.5/tests/test_004/0000755002504400250440000000000014760372377016700 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_004/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372377016051 xustar0030 mtime=1740764415.972367742 30 atime=1740764415.971367736 30 ctime=1740764415.972367742 elk-10.4.5/tests/test_004/TEST_500.OUT_0000644002504400250440000000013514760372377020572 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.200004127584E-07 elk-10.4.5/tests/test_004/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372377016052 xustar0030 mtime=1740764415.973367747 30 atime=1740764415.973367747 30 ctime=1740764415.973367747 elk-10.4.5/tests/test_004/TEST_510.OUT_0000644002504400250440000000014514760372377020574 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.324578525664 elk-10.4.5/tests/test_004/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372377016060 xustar0030 mtime=1740764415.974367752 30 atime=1740764415.974367752 30 ctime=1740764415.974367752 elk-10.4.5/tests/test_004/TEST_705.OUT_0000644002504400250440000000010114760372377020572 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_004/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372377016055 xustar0030 mtime=1740764415.976367762 30 atime=1740764415.975367757 30 ctime=1740764415.976367762 elk-10.4.5/tests/test_004/TEST_900.OUT_0000644002504400250440000000007014760372377020574 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 3215 elk-10.4.5/tests/test_004/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372377016056 xustar0030 mtime=1740764415.977367767 30 atime=1740764415.977367767 30 ctime=1740764415.977367767 elk-10.4.5/tests/test_004/TEST_910.OUT_0000644002504400250440000000144714760372377020606 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.206465308646 5 0.206465308646 6 -0.206465308646 7 0.412930617293 8 0.412930617293 9 -0.412930617293 10 0.412930617293 11 0.00000000000 12 0.00000000000 13 0.619395925939 14 0.206465308646 15 -0.206465308646 16 0.825861234586 17 0.412930617293 18 -0.412930617293 19 0.825861234586 20 0.00000000000 21 0.00000000000 22 0.825861234586 23 0.412930617293 24 0.00000000000 elk-10.4.5/tests/test_004/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372377016050 xustar0030 mtime=1740764415.979367778 30 atime=1740764415.978367773 30 ctime=1740764415.979367778 elk-10.4.5/tests/test_004/TEST_400.OUT_0000644002504400250440000000014114760372377020566 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 12.0280724994 elk-10.4.5/tests/test_004/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372377016044 xustar0030 mtime=1740764415.980367783 30 atime=1740764415.980367783 30 ctime=1740764415.980367783 elk-10.4.5/tests/test_004/TEST_000.OUT_0000644002504400250440000000012614760372377020565 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -106.907483122 elk-10.4.5/tests/test_004/PaxHeaders/TEST_121.OUT_0000644000000000000000000000013214760372377016050 xustar0030 mtime=1740764415.982367794 30 atime=1740764415.981367788 30 ctime=1740764415.982367794 elk-10.4.5/tests/test_004/TEST_121.OUT_0000644002504400250440000012273714760372377020606 0ustar00dewhurstdewhurst00000000000000'optical conductivity' 3 800 0.100000000000E-01 1 0.325403612400E-03 0.00000000000 2 0.325409120510E-03 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-0.267321301946E-05 0.549621539368E-04 783 0.403614540932E-03 -0.107240313723E-01 784 0.408402470549E-03 -0.109291757477E-01 785 -0.122764095396E-05 0.144458695005E-04 786 -0.300518883726E-05 0.633899397643E-04 787 -0.121793619270E-05 0.144466015227E-04 788 0.408945736081E-03 -0.109475675199E-01 789 -0.270526409459E-05 0.559704466969E-04 790 -0.301615101810E-05 0.633891419232E-04 791 -0.271601350490E-05 0.559696217593E-04 792 0.406540718047E-03 -0.108758777771E-01 793 0.411400958513E-03 -0.110828297251E-01 794 -0.126320208349E-05 0.149101424917E-04 795 -0.305188339659E-05 0.645266194550E-04 796 -0.125322013413E-05 0.149108906010E-04 797 0.411942717425E-03 -0.111014250084E-01 798 -0.274887533326E-05 0.569941062902E-04 799 -0.306314747464E-05 0.645258057304E-04 800 -0.275993720133E-05 0.569932626818E-04 elk-10.4.5/tests/PaxHeaders/test_0080000644000000000000000000000013214760372400014070 xustar0030 mtime=1740764416.001367892 30 atime=1740764415.988367825 30 ctime=1740764416.001367892 elk-10.4.5/tests/test_008/0000755002504400250440000000000014760372400016667 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_008/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013114760372377016063 xustar0030 mtime=1740764415.990367835 29 atime=1740764415.98936783 30 ctime=1740764415.990367835 elk-10.4.5/tests/test_008/TEST_705.OUT_0000644002504400250440000000010114760372377020576 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 96 elk-10.4.5/tests/test_008/PaxHeaders/TEST_900.OUT_0000644000000000000000000000012714760372377016065 xustar0029 mtime=1740764415.99136784 29 atime=1740764415.99136784 29 ctime=1740764415.99136784 elk-10.4.5/tests/test_008/TEST_900.OUT_0000644002504400250440000000007014760372377020600 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 8385 elk-10.4.5/tests/test_008/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372377016062 xustar0030 mtime=1740764415.993367851 30 atime=1740764415.992367845 30 ctime=1740764415.993367851 elk-10.4.5/tests/test_008/TEST_910.OUT_0000644002504400250440000000174114760372377020607 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 30 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.237999443454 5 0.00000000000 6 0.00000000000 7 0.475998886908 8 0.00000000000 9 0.00000000000 10 0.237999443454 11 0.237999443454 12 0.00000000000 13 0.475998886908 14 0.237999443454 15 0.00000000000 16 0.475998886908 17 0.475998886908 18 0.00000000000 19 0.237999443454 20 0.237999443454 21 0.237999443454 22 0.475998886908 23 0.237999443454 24 0.237999443454 25 0.475998886908 26 0.475998886908 27 0.237999443454 28 0.475998886908 29 0.475998886908 30 0.475998886908 elk-10.4.5/tests/test_008/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372377016055 xustar0030 mtime=1740764415.994367856 30 atime=1740764415.994367856 30 ctime=1740764415.994367856 elk-10.4.5/tests/test_008/TEST_500.OUT_0000644002504400250440000000013514760372377020576 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 238.639961788 elk-10.4.5/tests/test_008/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372377016056 xustar0030 mtime=1740764415.996367866 30 atime=1740764415.995367861 30 ctime=1740764415.996367866 elk-10.4.5/tests/test_008/TEST_510.OUT_0000644002504400250440000000014514760372377020600 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.141901361310E-02 elk-10.4.5/tests/test_008/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372377016061 xustar0030 mtime=1740764415.997367871 30 atime=1740764415.997367871 30 ctime=1740764415.997367871 elk-10.4.5/tests/test_008/TEST_450.OUT_0000644002504400250440000000014014760372377020576 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.706561445737E-17 elk-10.4.5/tests/test_008/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372377016054 xustar0030 mtime=1740764415.998367877 30 atime=1740764415.998367877 30 ctime=1740764415.998367877 elk-10.4.5/tests/test_008/TEST_400.OUT_0000644002504400250440000000014114760372377020572 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 51.9943490079 elk-10.4.5/tests/test_008/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.000367887 30 atime=1740764415.999367882 30 ctime=1740764416.000367887 elk-10.4.5/tests/test_008/TEST_000.OUT_0000644002504400250440000000012614760372400020554 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -2540.92551659 elk-10.4.5/tests/test_008/PaxHeaders/elk.in0000644000000000000000000000013214760372400015250 xustar0030 mtime=1740764416.001367892 30 atime=1740764416.001367892 30 ctime=1740764416.001367892 elk-10.4.5/tests/test_008/elk.in0000644002504400250440000000114314760372400017771 0ustar00dewhurstdewhurst00000000000000 ! Antiferromagnetic bcc iron example with fixed spin moment in muffin-tin. tasks 0 500 test .true. mixtype 1 fsmtype 2 mommtfix 1 1 0.0 0.0 1.0 : is, ia, mommtfix 1 2 0.0 0.0 -1.0 : is, ia, mommtfix swidth 0.01 rgkmax 6.0 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale 6.6 sppath '../../species/' atoms 1 : nspecies 'Fe.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.001 : atposl, bfcmt 0.5 0.5 0.5 0.0 0.0 -0.001 ngridk 4 4 4 elk-10.4.5/tests/PaxHeaders/test_0120000644000000000000000000000013014760372400014061 xustar0029 mtime=1740764416.01636797 30 atime=1740764416.002367897 29 ctime=1740764416.01636797 elk-10.4.5/tests/test_012/0000755002504400250440000000000014760372400016662 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_012/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.004367908 30 atime=1740764416.003367902 30 ctime=1740764416.004367908 elk-10.4.5/tests/test_012/TEST_500.OUT_0000644002504400250440000000013514760372400020554 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 126.871476344 elk-10.4.5/tests/test_012/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.005367913 30 atime=1740764416.005367913 30 ctime=1740764416.005367913 elk-10.4.5/tests/test_012/TEST_510.OUT_0000644002504400250440000000014514760372400020556 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.361959504352E-01 elk-10.4.5/tests/test_012/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.006367918 30 atime=1740764416.006367918 30 ctime=1740764416.006367918 elk-10.4.5/tests/test_012/TEST_705.OUT_0000644002504400250440000000010114760372400020554 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_012/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.008367929 30 atime=1740764416.007367923 30 ctime=1740764416.008367929 elk-10.4.5/tests/test_012/TEST_900.OUT_0000644002504400250440000000007014760372400020556 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 3287 elk-10.4.5/tests/test_012/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.009367934 30 atime=1740764416.009367934 30 ctime=1740764416.009367934 elk-10.4.5/tests/test_012/TEST_910.OUT_0000644002504400250440000000144714760372400020570 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.205241634672 5 0.205241634672 6 -0.205241634672 7 0.410483269343 8 0.410483269343 9 -0.410483269343 10 0.410483269343 11 0.00000000000 12 0.00000000000 13 0.615724904015 14 0.205241634672 15 -0.205241634672 16 0.820966538686 17 0.410483269343 18 -0.410483269343 19 0.820966538686 20 0.00000000000 21 0.00000000000 22 0.820966538686 23 0.410483269343 24 0.00000000000 elk-10.4.5/tests/test_012/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.011367944 30 atime=1740764416.011367944 30 ctime=1740764416.011367944 elk-10.4.5/tests/test_012/TEST_400.OUT_0000644002504400250440000000014114760372400020550 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 25.9808139623 elk-10.4.5/tests/test_012/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016026 xustar0030 mtime=1740764416.012367949 30 atime=1740764416.012367949 30 ctime=1740764416.012367949 elk-10.4.5/tests/test_012/TEST_000.OUT_0000644002504400250440000000012614760372400020547 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -483.830347500 elk-10.4.5/tests/test_012/PaxHeaders/elk.in0000644000000000000000000000013014760372400015241 xustar0029 mtime=1740764416.01436796 30 atime=1740764416.013367954 29 ctime=1740764416.01436796 elk-10.4.5/tests/test_012/elk.in0000644002504400250440000000126014760372400017764 0ustar00dewhurstdewhurst00000000000000 ! Phonon and electron-phonon coupling test for Nb. tasks 0 200 220 240 245 250 500 test .true. mixtype 3 wplot 50 100 2 0.0 1.0 ngridq 2 2 2 radkpt 20.0 ngridk 4 4 4 rgkmax 6.0 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.8267 sppath '../../species/' atoms 1 : nspecies 'Al.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt plot1d 9 400 0.5 0.5 0.5 0.25 0.25 0.25 0.0 0.0 0.0 -0.5 0.5 0.5 -0.5 0.5 0.0 -0.75 0.25 0.25 -0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.0 elk-10.4.5/tests/test_012/PaxHeaders/TEST_750.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.015367965 30 atime=1740764416.015367965 30 ctime=1740764416.015367965 elk-10.4.5/tests/test_012/TEST_750.OUT_0000644002504400250440000000036114760372400020564 0ustar00dewhurstdewhurst00000000000000'total forces' 2 6 0.100000000000E-02 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.00000000000 5 0.00000000000 6 0.00000000000 elk-10.4.5/tests/test_012/PaxHeaders/TEST_251.OUT_0000644000000000000000000000013114760372400016035 xustar0030 mtime=1740764416.017367975 29 atime=1740764416.01636797 30 ctime=1740764416.017367975 elk-10.4.5/tests/test_012/TEST_251.OUT_0000644002504400250440000000016314760372400020560 0ustar00dewhurstdewhurst00000000000000'electron-phonon coupling constant, lambda' 2 1 0.500000000000E-01 1 8.59630816551 elk-10.4.5/tests/PaxHeaders/test_0160000644000000000000000000000013214760372400014067 xustar0030 mtime=1740764416.036368074 30 atime=1740764416.017367975 30 ctime=1740764416.036368074 elk-10.4.5/tests/test_016/0000755002504400250440000000000014760372400016666 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_016/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.019367985 30 atime=1740764416.019367985 30 ctime=1740764416.019367985 elk-10.4.5/tests/test_016/TEST_500.OUT_0000644002504400250440000000013514760372400020560 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 33.3315450333 elk-10.4.5/tests/test_016/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.021367996 30 atime=1740764416.020367991 30 ctime=1740764416.021367996 elk-10.4.5/tests/test_016/TEST_705.OUT_0000644002504400250440000000010114760372400020560 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 6 elk-10.4.5/tests/test_016/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.022368001 30 atime=1740764416.022368001 30 ctime=1740764416.022368001 elk-10.4.5/tests/test_016/TEST_900.OUT_0000644002504400250440000000007014760372400020562 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7991 elk-10.4.5/tests/test_016/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.024368012 30 atime=1740764416.023368006 30 ctime=1740764416.024368012 elk-10.4.5/tests/test_016/TEST_910.OUT_0000644002504400250440000000144714760372400020574 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.265292393961 2 0.113696740269 3 0.378989134229E-01 4 -0.378989134229E-01 5 0.416888047652 6 0.341090220806 7 0.568483701344 8 -0.189494567115 9 0.341090220806 10 0.265292393961 11 0.113696740269 12 0.644281528190 13 0.568483701344 14 0.416888047652 15 -0.265292393961 16 0.265292393961 17 0.720079355036 18 0.378989134229E-01 19 0.871675008728 20 0.113696740269 21 0.378989134229E-01 22 0.568483701344 23 0.416888047652 24 0.341090220806 elk-10.4.5/tests/test_016/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.025368017 30 atime=1740764416.025368017 30 ctime=1740764416.025368017 elk-10.4.5/tests/test_016/TEST_510.OUT_0000644002504400250440000000014514760372400020562 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.395945171992E-02 elk-10.4.5/tests/test_016/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.027368027 30 atime=1740764416.027368027 30 ctime=1740764416.027368027 elk-10.4.5/tests/test_016/TEST_400.OUT_0000644002504400250440000000014114760372400020554 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 107.996846282 elk-10.4.5/tests/test_016/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.028368032 30 atime=1740764416.028368032 30 ctime=1740764416.028368032 elk-10.4.5/tests/test_016/TEST_450.OUT_0000644002504400250440000000014014760372400020560 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 2.34982807694 elk-10.4.5/tests/test_016/PaxHeaders/TEST_800.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.030368043 30 atime=1740764416.029368037 30 ctime=1740764416.030368043 elk-10.4.5/tests/test_016/TEST_800.OUT_0000644002504400250440000000014414760372400020563 0ustar00dewhurstdewhurst00000000000000'DFT+U energy for each atom' 2 1 0.100000000000E-03 1 0.160574972472 elk-10.4.5/tests/test_016/PaxHeaders/TEST_810.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.032368053 30 atime=1740764416.031368048 30 ctime=1740764416.032368053 elk-10.4.5/tests/test_016/TEST_810.OUT_0000644002504400250440000000017314760372400020566 0ustar00dewhurstdewhurst00000000000000'U and J parameters' 2 2 0.100000000000E-03 1 0.146997200004 2 0.226184138612E-01 elk-10.4.5/tests/test_016/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.033368058 30 atime=1740764416.033368058 30 ctime=1740764416.033368058 elk-10.4.5/tests/test_016/TEST_000.OUT_0000644002504400250440000000012614760372400020553 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -28467.3225982 elk-10.4.5/tests/test_016/PaxHeaders/TEST_820.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.035368069 30 atime=1740764416.035368069 30 ctime=1740764416.035368069 elk-10.4.5/tests/test_016/TEST_820.OUT_0000644002504400250440000000210014760372400020557 0ustar00dewhurstdewhurst00000000000000'Coupled tensor moments' 2 33 0.500000000000E-03 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.00000000000 5 0.00000000000 6 0.00000000000 7 0.00000000000 8 0.00000000000 9 0.00000000000 10 0.442218952700E-02 11 -0.732824144097E-02 12 -0.189807256078E-03 13 0.936288510969E-02 14 0.858124505280E-02 15 -0.769452091945E-02 16 -0.207352727886E-03 17 -0.109294856922E-01 18 -0.369506643500E-02 19 0.771640152187E-02 20 0.390089214875E-03 21 0.936288510969E-02 22 0.219707701647E-01 23 0.684774538860E-02 24 0.127942530000E-04 25 0.00000000000 26 0.00000000000 27 0.00000000000 28 0.00000000000 29 0.00000000000 30 0.00000000000 31 0.00000000000 32 0.00000000000 33 0.00000000000 elk-10.4.5/tests/test_016/PaxHeaders/elk.in0000644000000000000000000000013214760372400015247 xustar0030 mtime=1740764416.036368074 30 atime=1740764416.036368074 30 ctime=1740764416.036368074 elk-10.4.5/tests/test_016/elk.in0000644002504400250440000000134214760372400017771 0ustar00dewhurstdewhurst00000000000000 ! DFT+U test tasks 0 400 500 test .true. maxscl 10 mixtype 1 swidth 0.01 dft+u 1 5 : dftu,inpdftu 1 3 0.1469972 : is, l, U fixed spinpol .true. spinorb .true. scale 10.36175041 avec 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 atoms 2 : nspecies 'U.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 'S.in' : spfname 1 : natoms 0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt bfieldc -2.0 -2.0 -2.0 reducebf 0.5 sppath '../../species/' ngridk 2 2 2 vkloff 0.25 0.5 0.625 elk-10.4.5/tests/PaxHeaders/test_0200000644000000000000000000000013214760372400014062 xustar0030 mtime=1740764416.051368152 30 atime=1740764416.037368079 30 ctime=1740764416.051368152 elk-10.4.5/tests/test_020/0000755002504400250440000000000014760372400016661 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_020/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.039368089 30 atime=1740764416.038368084 30 ctime=1740764416.039368089 elk-10.4.5/tests/test_020/TEST_500.OUT_0000644002504400250440000000013514760372400020553 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.941507641711E-03 elk-10.4.5/tests/test_020/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.040368095 30 atime=1740764416.040368095 30 ctime=1740764416.040368095 elk-10.4.5/tests/test_020/TEST_510.OUT_0000644002504400250440000000014514760372400020555 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.329783733606 elk-10.4.5/tests/test_020/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013014760372400016037 xustar0030 mtime=1740764416.042368105 28 atime=1740764416.0413681 30 ctime=1740764416.042368105 elk-10.4.5/tests/test_020/TEST_705.OUT_0000644002504400250440000000010114760372400020553 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_020/PaxHeaders/TEST_900.OUT_0000644000000000000000000000012714760372400016042 xustar0029 mtime=1740764416.04336811 29 atime=1740764416.04336811 29 ctime=1740764416.04336811 elk-10.4.5/tests/test_020/TEST_900.OUT_0000644002504400250440000000007014760372400020555 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 3215 elk-10.4.5/tests/test_020/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.044368115 30 atime=1740764416.044368115 30 ctime=1740764416.044368115 elk-10.4.5/tests/test_020/TEST_910.OUT_0000644002504400250440000000144714760372400020567 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.206465308646 5 0.206465308646 6 -0.206465308646 7 0.412930617293 8 0.412930617293 9 -0.412930617293 10 0.412930617293 11 0.00000000000 12 0.00000000000 13 0.619395925939 14 0.206465308646 15 -0.206465308646 16 0.825861234586 17 0.412930617293 18 -0.412930617293 19 0.825861234586 20 0.00000000000 21 0.00000000000 22 0.825861234586 23 0.412930617293 24 0.00000000000 elk-10.4.5/tests/test_020/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.046368126 30 atime=1740764416.045368121 30 ctime=1740764416.046368126 elk-10.4.5/tests/test_020/TEST_400.OUT_0000644002504400250440000000014114760372400020547 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 12.0272611634 elk-10.4.5/tests/test_020/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016025 xustar0030 mtime=1740764416.047368131 30 atime=1740764416.047368131 30 ctime=1740764416.047368131 elk-10.4.5/tests/test_020/TEST_000.OUT_0000644002504400250440000000012614760372400020546 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -106.987146352 elk-10.4.5/tests/test_020/PaxHeaders/elk.in0000644000000000000000000000013214760372400015242 xustar0030 mtime=1740764416.048368136 30 atime=1740764416.048368136 30 ctime=1740764416.048368136 elk-10.4.5/tests/test_020/elk.in0000644002504400250440000000054414760372400017767 0ustar00dewhurstdewhurst00000000000000 tasks 0 600 610 500 test .true. xctype 30 gmaxrf 3.0 tempk 5000.0 nempty 6 wplot 200 100 0 -0.1 0.3 avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../species/' atoms 2 'Li.in' 1 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 ngridk 4 4 4 ngridq 2 2 2 elk-10.4.5/tests/test_020/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.050368146 30 atime=1740764416.049368141 30 ctime=1740764416.050368146 elk-10.4.5/tests/test_020/TEST_700.OUT_0000644002504400250440000000026414760372400020560 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 3 0.100000000000E-07 1 216.963990922 2 28.1249542511 3 19.7640709318 elk-10.4.5/tests/test_020/PaxHeaders/TEST_610.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.051368152 30 atime=1740764416.051368152 30 ctime=1740764416.051368152 elk-10.4.5/tests/test_020/TEST_610.OUT_0000644002504400250440000001417514760372400020566 0ustar00dewhurstdewhurst00000000000000'total GW spectral function' 2 200 0.500000000000E-01 1 0.582909682290 2 0.575934830850 3 0.569183643190 4 0.562648241073 5 0.556321094336 6 0.550194879645 7 0.544262527213 8 0.538525985289 9 0.532952747456 10 0.527565375891 11 0.522347608707 12 0.517294098286 13 0.512400215777 14 0.507661301852 15 0.503072770638 16 0.498630199810 17 0.494329285729 18 0.490165818860 19 0.486135953955 20 0.482235960935 21 0.478462009416 22 0.474810856703 23 0.471279894739 24 0.467865646778 25 0.464565075262 26 0.461375561051 27 0.458294371104 28 0.455318880625 29 0.452446585326 30 0.449674915858 31 0.447000847116 32 0.444423534782 33 0.441939162354 34 0.439547291402 35 0.437246051243 36 0.435032073034 37 0.432904817959 38 0.430863773858 39 0.428919306439 40 0.427025703816 41 0.425230214344 42 0.423517592156 43 0.421884362851 44 0.420327299113 45 0.418845524313 46 0.417437841015 47 0.416103236441 48 0.414840860416 49 0.413649998887 50 0.412529753923 51 0.411477541257 52 0.410493647315 53 0.409572708946 54 0.408736466211 55 0.407970728627 56 0.407274053087 57 0.406618600745 58 0.406041598613 59 0.405530044220 60 0.405081673473 61 0.404700060080 62 0.404395085221 63 0.404117698396 64 0.403940915458 65 0.403824693916 66 0.403765158721 67 0.403769878597 68 0.403841888325 69 0.403981018694 70 0.404180422077 71 0.404445603953 72 0.404779184859 73 0.405172811159 74 0.405632680150 75 0.406159609584 76 0.406751786352 77 0.407414530825 78 0.408147569792 79 0.408946897705 80 0.409815574961 81 0.410754394784 82 0.411764048815 83 0.412846179752 84 0.414001156975 85 0.415230280632 86 0.416534784766 87 0.417915855795 88 0.419374702474 89 0.420912679432 90 0.422532009366 91 0.424233928461 92 0.426021310304 93 0.427893277177 94 0.429854237836 95 0.431905120649 96 0.434050352251 97 0.436287274037 98 0.438623097966 99 0.441059185881 100 0.443598230257 101 0.446243239842 102 0.448997377870 103 0.451863853228 104 0.454845019541 105 0.457938836979 106 0.461176571590 107 0.464535228554 108 0.468025520006 109 0.471653366549 110 0.475423048630 111 0.479337653409 112 0.483410515673 113 0.487661994633 114 0.492078580836 115 0.496670066142 116 0.501446001746 117 0.506415923650 118 0.511589675169 119 0.516977669132 120 0.522591121560 121 0.528442226631 122 0.534544030089 123 0.540910755145 124 0.547557877535 125 0.554502270225 126 0.561762481459 127 0.569359251164 128 0.577316394669 129 0.585661688599 130 0.594426441814 131 0.603643454864 132 0.613346429582 133 0.623572330269 134 0.634363884139 135 0.645770716338 136 0.657849993116 137 0.670667351896 138 0.684298276542 139 0.698829856399 140 0.714362930092 141 0.731014845112 142 0.748923282045 143 0.768251037904 144 0.789191506268 145 0.811975617154 146 0.836880547434 147 0.864240338648 148 0.894464896966 149 0.928036766077 150 0.965542741895 151 1.00768182565 152 1.05526871355 153 1.10921443133 154 1.17045799543 155 1.23980450425 156 1.31760402201 157 1.40320377783 158 1.49418586195 159 1.58562224211 160 1.67002555175 161 1.73896157857 162 1.78634920883 163 1.81170764543 164 1.82070604166 165 1.82252330945 166 1.82630969912 167 1.83903632241 168 1.86515995289 169 1.90732071297 170 1.96720068910 171 2.04622254383 172 2.14602309029 173 2.26876197599 174 2.41733597008 175 2.59554492317 176 2.80822636364 177 3.06131919226 178 3.36180267305 179 3.71736247693 180 4.13523760839 181 4.62025942751 182 5.17099200395 183 5.77395649011 184 6.39709293935 185 6.98677714084 186 7.47565073060 187 7.80512583190 188 7.95249892020 189 7.94069874740 190 7.81985026818 191 7.63597216196 192 7.41145334829 193 7.14786946514 194 6.84390692576 195 6.51116671668 196 6.17618390044 197 5.87081530864 198 5.62195855356 199 5.44737256190 200 5.35666163775 elk-10.4.5/tests/PaxHeaders/test_0350000644000000000000000000000013014760372400014066 xustar0029 mtime=1740764416.06636823 30 atime=1740764416.052368157 29 ctime=1740764416.06636823 elk-10.4.5/tests/test_035/0000755002504400250440000000000014760372400016667 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_035/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.054368167 30 atime=1740764416.054368167 30 ctime=1740764416.054368167 elk-10.4.5/tests/test_035/TEST_705.OUT_0000644002504400250440000000010114760372400020561 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 6 elk-10.4.5/tests/test_035/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.056368178 30 atime=1740764416.056368178 30 ctime=1740764416.056368178 elk-10.4.5/tests/test_035/TEST_900.OUT_0000644002504400250440000000007014760372400020563 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 330827 elk-10.4.5/tests/test_035/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.058368188 30 atime=1740764416.058368188 30 ctime=1740764416.058368188 elk-10.4.5/tests/test_035/TEST_910.OUT_0000644002504400250440000000037114760372400020570 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 6 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.506538463806 5 -0.292450118433 6 0.00000000000 elk-10.4.5/tests/test_035/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.059368193 30 atime=1740764416.059368193 30 ctime=1740764416.059368193 elk-10.4.5/tests/test_035/TEST_500.OUT_0000644002504400250440000000013514760372400020561 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 125.246550484 elk-10.4.5/tests/test_035/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.061368204 30 atime=1740764416.061368204 30 ctime=1740764416.061368204 elk-10.4.5/tests/test_035/TEST_510.OUT_0000644002504400250440000000014514760372400020563 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.765132214825E-02 elk-10.4.5/tests/test_035/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.062368209 30 atime=1740764416.062368209 30 ctime=1740764416.062368209 elk-10.4.5/tests/test_035/TEST_400.OUT_0000644002504400250440000000014114760372400020555 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 283.954062028 elk-10.4.5/tests/test_035/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.064368219 30 atime=1740764416.064368219 30 ctime=1740764416.064368219 elk-10.4.5/tests/test_035/TEST_450.OUT_0000644002504400250440000000014014760372400020561 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.198856466556E-21 elk-10.4.5/tests/test_035/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.065368224 30 atime=1740764416.065368224 30 ctime=1740764416.065368224 elk-10.4.5/tests/test_035/TEST_000.OUT_0000644002504400250440000000012614760372400020554 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -41880.6041899 elk-10.4.5/tests/test_035/PaxHeaders/elk.in0000644000000000000000000000013114760372400015247 xustar0030 mtime=1740764416.067368235 29 atime=1740764416.06636823 30 ctime=1740764416.067368235 elk-10.4.5/tests/test_035/elk.in0000644002504400250440000000121614760372400017772 0ustar00dewhurstdewhurst00000000000000 ! Electric field applied to WeS2 bilayers. tasks 0 500 test .true. maxscl 4 efieldc 0.0 0.0 0.04 dmaxefc 15.0 gmaxvr 20.0 spinorb .true. nempty 4 xctype 21 ngridk 2 2 1 swidth 0.01 avec 0.5 -0.866025403784 0.0 0.5 0.866025403784 0.0 0.0 0.0 3.0 scale 6.20208114106 scale3 3.94881170018 sppath '../../species/' atoms 2 'W.in' 2 -0.333333333333 0.333333333333 0.417 0.333333333333 -0.333333333333 0.583 'Se.in' 4 0.333333333333 -0.333333333333 0.3740 0.333333333333 -0.333333333333 0.4600 -0.333333333333 0.333333333333 0.5400 -0.333333333333 0.333333333333 0.6260 elk-10.4.5/tests/PaxHeaders/test_0240000644000000000000000000000013214760372400014066 xustar0030 mtime=1740764416.079368297 30 atime=1740764416.067368235 30 ctime=1740764416.079368297 elk-10.4.5/tests/test_024/0000755002504400250440000000000014760372400016665 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_024/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.069368245 30 atime=1740764416.069368245 30 ctime=1740764416.069368245 elk-10.4.5/tests/test_024/TEST_705.OUT_0000644002504400250440000000010114760372400020557 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 2 elk-10.4.5/tests/test_024/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013114760372400016041 xustar0030 mtime=1740764416.071368256 29 atime=1740764416.07036825 30 ctime=1740764416.071368256 elk-10.4.5/tests/test_024/TEST_900.OUT_0000644002504400250440000000007014760372400020561 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 22257 elk-10.4.5/tests/test_024/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.072368261 30 atime=1740764416.072368261 30 ctime=1740764416.072368261 elk-10.4.5/tests/test_024/TEST_910.OUT_0000644002504400250440000000052614760372400020570 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 9 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.338173181022 5 -0.195244417682 6 0.00000000000 7 0.676346362044 8 0.00000000000 9 0.00000000000 elk-10.4.5/tests/test_024/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.073368266 30 atime=1740764416.073368266 30 ctime=1740764416.073368266 elk-10.4.5/tests/test_024/TEST_500.OUT_0000644002504400250440000000013514760372400020557 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.999995317730E-07 elk-10.4.5/tests/test_024/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.075368276 30 atime=1740764416.075368276 30 ctime=1740764416.075368276 elk-10.4.5/tests/test_024/TEST_510.OUT_0000644002504400250440000000014514760372400020561 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.211710284491 elk-10.4.5/tests/test_024/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.076368281 30 atime=1740764416.076368281 30 ctime=1740764416.076368281 elk-10.4.5/tests/test_024/TEST_400.OUT_0000644002504400250440000000014114760372400020553 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 89.9177345808 elk-10.4.5/tests/test_024/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.078368292 30 atime=1740764416.077368287 30 ctime=1740764416.078368292 elk-10.4.5/tests/test_024/TEST_000.OUT_0000644002504400250440000000012614760372400020552 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1316.38414694 elk-10.4.5/tests/test_024/PaxHeaders/elk.in0000644000000000000000000000013214760372400015246 xustar0030 mtime=1740764416.079368297 30 atime=1740764416.079368297 30 ctime=1740764416.079368297 elk-10.4.5/tests/test_024/elk.in0000644002504400250440000000077114760372400017775 0ustar00dewhurstdewhurst00000000000000 tasks 0 500 test .true. rgkmax 6.0 lmaxi 3 ngridk 2 2 1 avec 4.644946479927 -8.045281629256 0.0 4.644946479927 8.045281629256 0.0 0.0 0.0 10.21472485866 sppath '../../species/' atoms 2 'Si.in' 3 0.4650 0.0000 0.0000 0.0000 0.4650 0.666666667 0.5350 0.5350 0.333333333 'O.in' 6 0.415 0.272 0.1200 0.728 0.143 0.786666667 0.857 0.585 0.453333333 0.272 0.415 0.546666667 0.143 0.728 0.8800 0.585 0.857 0.213333333 elk-10.4.5/tests/PaxHeaders/test_0260000644000000000000000000000013214760372400014070 xustar0030 mtime=1740764416.096368385 30 atime=1740764416.080368302 30 ctime=1740764416.096368385 elk-10.4.5/tests/test_026/0000755002504400250440000000000014760372400016667 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_026/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.082368313 30 atime=1740764416.081368308 30 ctime=1740764416.082368313 elk-10.4.5/tests/test_026/TEST_705.OUT_0000644002504400250440000000010114760372400020561 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_026/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.083368318 30 atime=1740764416.083368318 30 ctime=1740764416.083368318 elk-10.4.5/tests/test_026/TEST_910.OUT_0000644002504400250440000000531014760372400020566 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 87 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.118211644100 5 0.118211644100 6 -0.118211644100 7 0.236423288199 8 0.236423288199 9 -0.236423288199 10 0.354634932299 11 0.354634932299 12 -0.354634932299 13 0.472846576398 14 0.472846576398 15 -0.472846576398 16 0.236423288199 17 0.00000000000 18 0.00000000000 19 0.354634932299 20 0.118211644100 21 -0.118211644100 22 0.472846576398 23 0.236423288199 24 -0.236423288199 25 0.591058220498 26 0.354634932299 27 -0.354634932299 28 0.709269864597 29 0.472846576398 30 -0.472846576398 31 0.827481508697 32 0.591058220498 33 -0.591058220498 34 0.945693152796 35 0.709269864597 36 -0.709269864597 37 0.472846576398 38 0.00000000000 39 0.00000000000 40 0.591058220498 41 0.118211644100 42 -0.118211644100 43 0.709269864597 44 0.236423288199 45 -0.236423288199 46 0.827481508697 47 0.354634932299 48 -0.354634932299 49 0.945693152796 50 0.472846576398 51 -0.472846576398 52 0.709269864597 53 0.138777878078E-16 54 -0.138777878078E-16 55 0.827481508697 56 0.118211644100 57 -0.118211644100 58 0.945693152796 59 0.236423288199 60 -0.236423288199 61 0.945693152796 62 0.00000000000 63 0.00000000000 64 0.472846576398 65 0.236423288199 66 0.00000000000 67 0.591058220498 68 0.354634932299 69 -0.118211644100 70 0.709269864597 71 0.472846576398 72 -0.236423288199 73 0.709269864597 74 0.236423288199 75 -0.138777878078E-16 76 0.827481508697 77 0.354634932299 78 -0.118211644100 79 0.945693152796 80 0.472846576398 81 -0.236423288199 82 0.945693152796 83 0.236423288199 84 0.00000000000 85 0.945693152796 86 0.472846576398 87 0.00000000000 elk-10.4.5/tests/test_026/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.085368328 30 atime=1740764416.084368323 30 ctime=1740764416.085368328 elk-10.4.5/tests/test_026/TEST_900.OUT_0000644002504400250440000000007014760372400020563 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2109 elk-10.4.5/tests/test_026/PaxHeaders/elk.in0000644000000000000000000000013214760372400015250 xustar0030 mtime=1740764416.087368339 30 atime=1740764416.086368333 30 ctime=1740764416.087368339 elk-10.4.5/tests/test_026/elk.in0000644002504400250440000000104414760372400017771 0ustar00dewhurstdewhurst00000000000000 ! Twice-integrated electron momentum density (EMD) plot for ferromagnetic Ni. tasks 0 170 171 500 test .true. plot1d 2 10 0.0 0.0 0.0 1.0 1.0 0.0 hkmax 4.d0 ngridk 8 8 8 spinpol .true. bfieldc 0.0 0.0 -0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.322 sppath '../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/tests/test_026/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.088368344 30 atime=1740764416.088368344 30 ctime=1740764416.088368344 elk-10.4.5/tests/test_026/TEST_500.OUT_0000644002504400250440000000013514760372400020561 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 50.8033632728 elk-10.4.5/tests/test_026/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.090368354 30 atime=1740764416.089368349 30 ctime=1740764416.090368354 elk-10.4.5/tests/test_026/TEST_510.OUT_0000644002504400250440000000014514760372400020563 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.137839249992E-02 elk-10.4.5/tests/test_026/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.091368359 30 atime=1740764416.091368359 30 ctime=1740764416.091368359 elk-10.4.5/tests/test_026/TEST_400.OUT_0000644002504400250440000000014114760372400020555 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9938370153 elk-10.4.5/tests/test_026/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.092368364 30 atime=1740764416.092368364 30 ctime=1740764416.092368364 elk-10.4.5/tests/test_026/TEST_450.OUT_0000644002504400250440000000014014760372400020561 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.698965619499 elk-10.4.5/tests/test_026/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013114760372400016032 xustar0030 mtime=1740764416.094368375 29 atime=1740764416.09336837 30 ctime=1740764416.094368375 elk-10.4.5/tests/test_026/TEST_000.OUT_0000644002504400250440000000012614760372400020554 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1518.39245095 elk-10.4.5/tests/test_026/PaxHeaders/TEST_170.OUT_0000644000000000000000000000012714760372400016047 xustar0029 mtime=1740764416.09536838 29 atime=1740764416.09536838 29 ctime=1740764416.09536838 elk-10.4.5/tests/test_026/TEST_170.OUT_0000644002504400250440000000516014760372400020567 0ustar00dewhurstdewhurst00000000000000'electron momentum density' 2 84 0.100000000000E-03 1 0.628155170671 2 0.152156351464 3 0.628155021851 4 0.398370959525 5 0.152153829910 6 0.398370971532 7 0.228536924300 8 0.628154952782 9 0.228536045552 10 0.228538259757 11 0.113953026581 12 0.228534907398 13 0.628154966217 14 0.398370973146 15 0.182033960394 16 0.597159137212E-01 17 0.182033951302 18 0.426971989280E-01 19 0.228534671222 20 0.946583282280E-01 21 0.228538194588 22 0.597162888335E-01 23 0.956073886349E-01 24 0.152155583392 25 0.398370966643 26 0.946598631075E-01 27 0.152154411820 28 0.597167268250E-01 29 0.152153885456 30 0.392638083965E-01 31 0.496020904169E-01 32 0.113953028758 33 0.781273860438E-01 34 0.946580621175E-01 35 0.496018552070E-01 36 0.388402125260E-01 37 0.388410107780E-01 38 0.113953037023 39 0.228536948132 40 0.152156158564 41 0.956073897551E-01 42 0.956073870362E-01 43 0.182033952548 44 0.392637319573E-01 45 0.182033968610 46 0.946600424804E-01 47 0.228536108439 48 0.597154369373E-01 49 0.781273874355E-01 50 0.152154510267 51 0.496021393310E-01 52 0.496017234577E-01 53 0.152155746474 54 0.946582973646E-01 55 0.946597812104E-01 56 0.392641175952E-01 57 0.781273842938E-01 58 0.113953037410 59 0.392634352915E-01 60 0.946580651393E-01 61 0.426972087394E-01 62 0.388409887954E-01 63 0.496017637544E-01 64 0.496020689407E-01 65 0.426972046295E-01 66 0.388402169765E-01 67 0.597154431408E-01 68 0.946600827706E-01 69 0.597167532137E-01 70 0.392641085724E-01 71 0.388409800773E-01 72 0.426972064101E-01 73 0.388402220464E-01 74 0.392634186009E-01 75 0.781273846383E-01 76 0.597158392373E-01 77 0.597163176808E-01 78 0.956073808833E-01 79 0.388402307728E-01 80 0.496021727375E-01 81 0.496017408126E-01 82 0.388410024728E-01 83 0.392638011511E-01 84 0.392637391406E-01 elk-10.4.5/tests/test_026/PaxHeaders/TEST_171.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.096368385 30 atime=1740764416.096368385 30 ctime=1740764416.096368385 elk-10.4.5/tests/test_026/TEST_171.OUT_0000644002504400250440000000573114760372400020574 0ustar00dewhurstdewhurst00000000000000'integrated EMD' 2 96 0.100000000000E-03 1 0.220450269116E-01 2 0.632823047433E-01 3 0.101418152398 4 0.134024696810 5 0.165793447182 6 0.196798836483 7 0.228647564411 8 0.259312844632 9 0.286260464751 10 0.310402733824 11 0.336895555688 12 0.366555414859 13 0.399440493043 14 0.433417283410 15 0.470218051925 16 0.516556764073 17 0.571068974808 18 0.631663876765 19 0.698729922263 20 0.775592159099 21 0.859946602105 22 0.946926873306 23 1.03539613714 24 1.11971048839 25 1.20491953316 26 1.29394283330 27 1.38907939193 28 1.48575780583 29 1.57748276467 30 1.64724966190 31 1.71426866860 32 1.78646053604 33 1.87576614529 34 1.97764219580 35 2.07410466001 36 2.16699910175 37 2.28049751950 38 2.47844718766 39 2.74661606370 40 3.05487252871 41 3.32859154284 42 3.58952271542 43 3.82725387094 44 3.97780899922 45 4.09759776056 46 4.18996596139 47 4.27143882572 48 4.35529135657 49 4.35529135510 50 4.27143874371 51 4.18996533530 52 4.09759635261 53 3.97780763016 54 3.82725353469 55 3.58952277911 56 3.32859170431 57 3.05487287301 58 2.74661621339 59 2.47844727112 60 2.28049752029 61 2.16699914612 62 2.07410462223 63 1.97764223999 64 1.87576624847 65 1.78646061639 66 1.71426832482 67 1.64724946661 68 1.57748273203 69 1.48575834992 70 1.38908218456 71 1.29394830609 72 1.20492232539 73 1.11971132907 74 1.03539668156 75 0.946927728867 76 0.859947211441 77 0.775592148309 78 0.698729847373 79 0.631663764299 80 0.571068906676 81 0.516556725778 82 0.470218049446 83 0.433417289027 84 0.399440502493 85 0.366555434554 86 0.336895575218 87 0.310402764064 88 0.286260366117 89 0.259312532262 90 0.228647253789 91 0.196798700559 92 0.165793300254 93 0.134024375431 94 0.101417833504 95 0.632821641983E-01 96 0.220449994093E-01 elk-10.4.5/tests/PaxHeaders/test_0300000644000000000000000000000013214760372400014063 xustar0030 mtime=1740764416.112368468 30 atime=1740764416.097368391 30 ctime=1740764416.112368468 elk-10.4.5/tests/test_030/0000755002504400250440000000000014760372400016662 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_030/PaxHeaders/elk.in0000644000000000000000000000013214760372400015243 xustar0030 mtime=1740764416.099368401 30 atime=1740764416.099368401 30 ctime=1740764416.099368401 elk-10.4.5/tests/test_030/elk.in0000644002504400250440000000120614760372400017764 0ustar00dewhurstdewhurst00000000000000 ! Spin-unpolarised TDDFT+U time evolution test tasks 0 450 460 500 test .true. dft+u 1 1 1 2 0.183 0.034911967 tshift .false. rgkmax 8.0 gmaxvr 14.0 epspot 1.e-7 epsengy 1.e-6 ngridk 4 4 4 nempty 8 tstime 40.0 dtimes 0.2 pulse 1 0.0 0.0 250.0 0.03 0.0 0.0 20.0 10.0 ntswrite 0 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 8.1787 sppath '../../species/' atoms 2 : nspecies 'Ti.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'C.in' 1 0.5 0.5 0.5 elk-10.4.5/tests/test_030/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.100368406 30 atime=1740764416.100368406 30 ctime=1740764416.100368406 elk-10.4.5/tests/test_030/TEST_705.OUT_0000644002504400250440000000010114760372400020554 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 8 elk-10.4.5/tests/test_030/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.101368411 30 atime=1740764416.101368411 30 ctime=1740764416.101368411 elk-10.4.5/tests/test_030/TEST_900.OUT_0000644002504400250440000000007014760372400020556 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 6375 elk-10.4.5/tests/test_030/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.103368422 30 atime=1740764416.103368422 30 ctime=1740764416.103368422 elk-10.4.5/tests/test_030/TEST_910.OUT_0000644002504400250440000000331114760372400020560 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 54 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.192059413696 5 0.192059413696 6 -0.192059413696 7 0.384118827392 8 0.384118827392 9 -0.384118827392 10 0.576178241088 11 0.576178241088 12 -0.576178241088 13 0.384118827392 14 0.00000000000 15 0.00000000000 16 0.576178241088 17 0.192059413696 18 -0.192059413696 19 0.768237654784 20 0.384118827392 21 -0.384118827392 22 0.576178241088 23 -0.192059413696 24 0.192059413696 25 0.768237654784 26 0.00000000000 27 0.00000000000 28 0.768237654784 29 -0.384118827392 30 0.384118827392 31 0.00000000000 32 0.00000000000 33 0.384118827392 34 0.384118827392 35 0.384118827392 36 0.00000000000 37 0.576178241088 38 0.576178241088 39 -0.192059413696 40 0.768237654784 41 0.384118827392 42 0.00000000000 43 0.768237654784 44 -0.277555756156E-16 45 0.384118827392 46 0.00000000000 47 0.00000000000 48 0.768237654784 49 0.576178241088 50 0.576178241088 51 0.192059413696 52 0.277555756156E-16 53 -0.277555756156E-16 54 1.15235648218 elk-10.4.5/tests/test_030/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.104368427 30 atime=1740764416.104368427 30 ctime=1740764416.104368427 elk-10.4.5/tests/test_030/TEST_500.OUT_0000644002504400250440000000013514760372400020554 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 76.4634790714 elk-10.4.5/tests/test_030/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.106368437 30 atime=1740764416.105368432 30 ctime=1740764416.106368437 elk-10.4.5/tests/test_030/TEST_510.OUT_0000644002504400250440000000014514760372400020556 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.197229682365E-02 elk-10.4.5/tests/test_030/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.107368442 30 atime=1740764416.107368442 30 ctime=1740764416.107368442 elk-10.4.5/tests/test_030/TEST_400.OUT_0000644002504400250440000000014114760372400020550 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 28.0028595737 elk-10.4.5/tests/test_030/PaxHeaders/TEST_800.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.108368448 30 atime=1740764416.108368448 30 ctime=1740764416.108368448 elk-10.4.5/tests/test_030/TEST_800.OUT_0000644002504400250440000000014414760372400020557 0ustar00dewhurstdewhurst00000000000000'DFT+U energy for each atom' 2 1 0.100000000000E-03 1 0.160999134471E-01 elk-10.4.5/tests/test_030/PaxHeaders/TEST_810.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.110368458 30 atime=1740764416.109368453 30 ctime=1740764416.110368458 elk-10.4.5/tests/test_030/TEST_810.OUT_0000644002504400250440000000017314760372400020562 0ustar00dewhurstdewhurst00000000000000'U and J parameters' 2 2 0.100000000000E-03 1 0.183000000000 2 0.349119670000E-01 elk-10.4.5/tests/test_030/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016026 xustar0030 mtime=1740764416.111368463 30 atime=1740764416.111368463 30 ctime=1740764416.111368463 elk-10.4.5/tests/test_030/TEST_000.OUT_0000644002504400250440000000012614760372400020547 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -885.858321873 elk-10.4.5/tests/test_030/PaxHeaders/TEST_460.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.112368468 30 atime=1740764416.112368468 30 ctime=1740764416.112368468 elk-10.4.5/tests/test_030/TEST_460.OUT_0000644002504400250440000000024714760372400020565 0ustar00dewhurstdewhurst00000000000000'total current of last time step' 2 3 0.500000000000E-03 1 0.00000000000 2 0.346944695195E-17 3 -0.723109079575E-01 elk-10.4.5/tests/PaxHeaders/test_0320000644000000000000000000000013214760372400014065 xustar0030 mtime=1740764416.127368546 30 atime=1740764416.113368474 30 ctime=1740764416.127368546 elk-10.4.5/tests/test_032/0000755002504400250440000000000014760372400016664 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_032/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.114368479 30 atime=1740764416.114368479 30 ctime=1740764416.114368479 elk-10.4.5/tests/test_032/TEST_910.OUT_0000644002504400250440000000544514760372400020574 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 90 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.461998919646 5 0.00000000000 6 0.00000000000 7 0.923997839291 8 0.00000000000 9 0.00000000000 10 -0.230999459823 11 0.230999459823 12 0.00000000000 13 0.230999459823 14 0.230999459823 15 0.00000000000 16 0.692998379468 17 0.230999459823 18 0.00000000000 19 1.15499729911 20 0.230999459823 21 0.00000000000 22 -0.461998919646 23 0.461998919646 24 0.00000000000 25 0.00000000000 26 0.461998919646 27 0.00000000000 28 0.461998919646 29 0.461998919646 30 0.00000000000 31 0.00000000000 32 0.00000000000 33 0.224399475256 34 0.461998919646 35 0.00000000000 36 0.224399475256 37 0.923997839291 38 0.00000000000 39 0.224399475256 40 -0.230999459823 41 0.230999459823 42 0.224399475256 43 0.230999459823 44 0.230999459823 45 0.224399475256 46 0.692998379468 47 0.230999459823 48 0.224399475256 49 1.15499729911 50 0.230999459823 51 0.224399475256 52 -0.461998919646 53 0.461998919646 54 0.224399475256 55 0.00000000000 56 0.461998919646 57 0.224399475256 58 0.461998919646 59 0.461998919646 60 0.224399475256 61 0.00000000000 62 0.00000000000 63 0.448798950513 64 0.461998919646 65 0.00000000000 66 0.448798950513 67 0.923997839291 68 0.00000000000 69 0.448798950513 70 -0.230999459823 71 0.230999459823 72 0.448798950513 73 0.230999459823 74 0.230999459823 75 0.448798950513 76 0.692998379468 77 0.230999459823 78 0.448798950513 79 1.15499729911 80 0.230999459823 81 0.448798950513 82 -0.461998919646 83 0.461998919646 84 0.448798950513 85 0.00000000000 86 0.461998919646 87 0.448798950513 88 0.461998919646 89 0.461998919646 90 0.448798950513 elk-10.4.5/tests/test_032/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.116368489 30 atime=1740764416.116368489 30 ctime=1740764416.116368489 elk-10.4.5/tests/test_032/TEST_705.OUT_0000644002504400250440000000010114760372400020556 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 4 elk-10.4.5/tests/test_032/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.117368494 30 atime=1740764416.117368494 30 ctime=1740764416.117368494 elk-10.4.5/tests/test_032/TEST_900.OUT_0000644002504400250440000000007014760372400020560 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 4735 elk-10.4.5/tests/test_032/PaxHeaders/elk.in0000644000000000000000000000013214760372400015245 xustar0030 mtime=1740764416.118368499 30 atime=1740764416.118368499 30 ctime=1740764416.118368499 elk-10.4.5/tests/test_032/elk.in0000644002504400250440000000122614760372400017770 0ustar00dewhurstdewhurst00000000000000 ! Test of the magnetic anisotropy energy (MAE) for Fe_(1-x)Co_x where x = 1/2 ! and the unit cell is tetragonal of L1_0 type. tasks 28 500 test .true. npmae 3 ! very tight convergence required epspot 1.e-8 epsengy 1.e-6 rgkmax 8.0 ngridk 4 4 4 swidth 0.01 mixtype 3 ! artificial strained lattice avec 0.5 0.5 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale1 6.8 scale2 6.8 scale3 7.0 sppath '../../species/' atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'Co.in' 1 0.0 0.5 0.5 elk-10.4.5/tests/test_032/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013014760372400016033 xustar0029 mtime=1740764416.12036851 30 atime=1740764416.119368505 29 ctime=1740764416.12036851 elk-10.4.5/tests/test_032/TEST_500.OUT_0000644002504400250440000000013514760372400020556 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 94.7398990826 elk-10.4.5/tests/test_032/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.121368515 30 atime=1740764416.121368515 30 ctime=1740764416.121368515 elk-10.4.5/tests/test_032/TEST_510.OUT_0000644002504400250440000000014514760372400020560 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.355300949165E-03 elk-10.4.5/tests/test_032/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013114760372400016033 xustar0030 mtime=1740764416.123368525 29 atime=1740764416.12236852 30 ctime=1740764416.123368525 elk-10.4.5/tests/test_032/TEST_400.OUT_0000644002504400250440000000014114760372400020552 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 52.9928739545 elk-10.4.5/tests/test_032/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.124368531 30 atime=1740764416.124368531 30 ctime=1740764416.124368531 elk-10.4.5/tests/test_032/TEST_450.OUT_0000644002504400250440000000014014760372400020556 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 3.19534904622 elk-10.4.5/tests/test_032/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016030 xustar0030 mtime=1740764416.125368536 30 atime=1740764416.125368536 30 ctime=1740764416.125368536 elk-10.4.5/tests/test_032/TEST_000.OUT_0000644002504400250440000000012614760372400020551 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -2661.73430088 elk-10.4.5/tests/test_032/PaxHeaders/TEST_028.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.128368551 30 atime=1740764416.127368546 30 ctime=1740764416.128368551 elk-10.4.5/tests/test_032/TEST_028.OUT_0000644002504400250440000000014414760372400020563 0ustar00dewhurstdewhurst00000000000000'magnetic anisotropy energy' 2 1 0.100000000000E-04 1 0.155955176524E-04 elk-10.4.5/tests/PaxHeaders/test_0220000644000000000000000000000013014760372400014062 xustar0029 mtime=1740764416.14536864 30 atime=1740764416.128368551 29 ctime=1740764416.14536864 elk-10.4.5/tests/test_022/0000755002504400250440000000000014760372400016663 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_022/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.131368567 30 atime=1740764416.130368562 30 ctime=1740764416.131368567 elk-10.4.5/tests/test_022/TEST_910.OUT_0000644002504400250440000001052214760372400020563 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 141 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.943421217294E-01 5 0.943421217294E-01 6 -0.943421217294E-01 7 0.188684243459 8 0.188684243459 9 -0.188684243459 10 0.283026365188 11 0.283026365188 12 -0.283026365188 13 0.377368486918 14 0.377368486918 15 -0.377368486918 16 0.471710608647 17 0.471710608647 18 -0.471710608647 19 0.188684243459 20 -0.308963289789E-17 21 0.308963289789E-17 22 0.283026365188 23 0.943421217294E-01 24 -0.943421217294E-01 25 0.377368486918 26 0.188684243459 27 -0.188684243459 28 0.471710608647 29 0.283026365188 30 -0.283026365188 31 0.566052730377 32 0.377368486918 33 -0.377368486918 34 0.660394852106 35 0.471710608647 36 -0.471710608647 37 0.754736973835 38 0.566052730377 39 -0.566052730377 40 0.849079095565 41 0.660394852106 42 -0.660394852106 43 0.943421217294 44 0.754736973835 45 -0.754736973835 46 0.377368486918 47 -0.617926579578E-17 48 0.617926579578E-17 49 0.471710608647 50 0.943421217294E-01 51 -0.943421217294E-01 52 0.566052730377 53 0.188684243459 54 -0.188684243459 55 0.660394852106 56 0.283026365188 57 -0.283026365188 58 0.754736973835 59 0.377368486918 60 -0.377368486918 61 0.849079095565 62 0.471710608647 63 -0.471710608647 64 0.943421217294 65 0.566052730377 66 -0.566052730377 67 0.566052730377 68 -0.215763098199E-16 69 0.215763098199E-16 70 0.660394852106 71 0.943421217294E-01 72 -0.943421217294E-01 73 0.754736973835 74 0.188684243459 75 -0.188684243459 76 0.849079095565 77 0.283026365188 78 -0.283026365188 79 0.943421217294 80 0.377368486918 81 -0.377368486918 82 0.754736973835 83 -0.123585315916E-16 84 0.123585315916E-16 85 0.849079095565 86 0.943421217294E-01 87 -0.943421217294E-01 88 0.943421217294 89 0.188684243459 90 -0.188684243459 91 0.943421217294 92 0.00000000000 93 0.00000000000 94 0.377368486918 95 0.188684243459 96 0.385437305256E-16 97 0.471710608647 98 0.283026365188 99 -0.943421217294E-01 100 0.566052730377 101 0.377368486918 102 -0.188684243459 103 0.660394852106 104 0.471710608647 105 -0.283026365188 106 0.566052730377 107 0.188684243459 108 -0.308963289789E-17 109 0.660394852106 110 0.283026365188 111 -0.943421217294E-01 112 0.754736973835 113 0.377368486918 114 -0.188684243459 115 0.849079095565 116 0.471710608647 117 -0.283026365188 118 0.943421217294 119 0.566052730377 120 -0.377368486918 121 0.754736973835 122 0.188684243459 123 0.385437305256E-16 124 0.849079095565 125 0.283026365188 126 -0.943421217294E-01 127 0.943421217294 128 0.377368486918 129 -0.188684243459 130 0.943421217294 131 0.188684243459 132 0.246659427177E-16 133 0.754736973835 134 0.377368486918 135 0.770874610511E-16 136 0.849079095565 137 0.471710608647 138 -0.943421217294E-01 139 0.943421217294 140 0.377368486918 141 0.493318854355E-16 elk-10.4.5/tests/test_022/PaxHeaders/elk.in0000644000000000000000000000013214760372400015244 xustar0030 mtime=1740764416.132368572 30 atime=1740764416.132368572 30 ctime=1740764416.132368572 elk-10.4.5/tests/test_022/elk.in0000644002504400250440000000110514760372400017763 0ustar00dewhurstdewhurst00000000000000 ! Magnetic response of fcc nickel. tasks 0 330 500 test .true. nempty 10 lorbcnd .true. emaxrf 1.5 gmaxrf 2.0 wplot 60 100 1 0 0.020 ! q-vector of response function vecql 0.1 0.3 0.0 ngridk 10 10 10 spinpol .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/tests/test_022/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.134368583 30 atime=1740764416.134368583 30 ctime=1740764416.134368583 elk-10.4.5/tests/test_022/TEST_900.OUT_0000644002504400250440000000007014760372400020557 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2109 elk-10.4.5/tests/test_022/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.135368588 30 atime=1740764416.135368588 30 ctime=1740764416.135368588 elk-10.4.5/tests/test_022/TEST_705.OUT_0000644002504400250440000000010114760372400020555 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_022/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.137368598 30 atime=1740764416.137368598 30 ctime=1740764416.137368598 elk-10.4.5/tests/test_022/TEST_500.OUT_0000644002504400250440000000013514760372400020555 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 52.6836013959 elk-10.4.5/tests/test_022/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.138368603 30 atime=1740764416.138368603 30 ctime=1740764416.138368603 elk-10.4.5/tests/test_022/TEST_510.OUT_0000644002504400250440000000014514760372400020557 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.728570714356E-03 elk-10.4.5/tests/test_022/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.140368614 30 atime=1740764416.140368614 30 ctime=1740764416.140368614 elk-10.4.5/tests/test_022/TEST_450.OUT_0000644002504400250440000000014014760372400020555 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.721296730178 elk-10.4.5/tests/test_022/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.141368619 30 atime=1740764416.141368619 30 ctime=1740764416.141368619 elk-10.4.5/tests/test_022/TEST_400.OUT_0000644002504400250440000000014114760372400020551 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9937749054 elk-10.4.5/tests/test_022/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016027 xustar0030 mtime=1740764416.143368629 30 atime=1740764416.143368629 30 ctime=1740764416.143368629 elk-10.4.5/tests/test_022/TEST_000.OUT_0000644002504400250440000000012614760372400020550 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1518.39247900 elk-10.4.5/tests/test_022/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.144368635 30 atime=1740764416.144368635 30 ctime=1740764416.144368635 elk-10.4.5/tests/test_022/TEST_700.OUT_0000644002504400250440000000301014760372400020552 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 47 0.100000000000E-07 1 4156.52649632 2 538.808845910 3 122.281077681 4 53.2067305730 5 29.7036699563 6 18.9436528129 7 378.633726982 8 131.915119909 9 59.6996144004 10 33.1294509551 11 20.8866383293 12 24.1480573225 13 39.8247961001 14 76.6221168207 15 191.109192697 16 89.6935829837 17 52.8305196423 18 32.3142045935 19 21.1792161666 20 18.7172333061 21 28.0029635091 22 44.9516730037 23 39.4977235641 24 27.8283415094 25 19.6878350783 26 14.3061427077 27 19.7706217330 28 22.1479831303 29 17.0639418646 30 13.1063464662 31 14.1544228910 32 70.5026233452 33 40.4627055245 34 25.3002738051 35 17.0626173734 36 35.3392864088 37 23.9798340158 38 16.8448151671 39 18.9724996792 40 27.4485942715 41 20.7913378523 42 15.5388968693 43 14.2001311974 44 13.5917268552 45 17.6443345168 46 13.2018441244 47 12.1733944017 elk-10.4.5/tests/test_022/PaxHeaders/TEST_330.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.146368645 30 atime=1740764416.146368645 30 ctime=1740764416.146368645 elk-10.4.5/tests/test_022/TEST_330.OUT_0000644002504400250440000000626314760372400020566 0ustar00dewhurstdewhurst00000000000000'transverse response function' 3 60 0.100000000000E-01 1 0.996546582729 -0.469388694572E-01 2 0.983360886684 -0.497213355301E-01 3 0.971145689018 -0.523130685144E-01 4 0.959223811526 -0.539769907133E-01 5 0.946472779146 -0.552483285985E-01 6 0.932968235610 -0.573207422963E-01 7 0.919440500734 -0.606717907483E-01 8 0.906415604440 -0.655730738181E-01 9 0.895141244431 -0.724924268045E-01 10 0.887940620711 -0.801858427513E-01 11 0.884864249647 -0.846967072698E-01 12 0.881810652586 -0.844472125450E-01 13 0.876982688786 -0.820205192277E-01 14 0.871194489868 -0.777077410002E-01 15 0.862736302716 -0.711698550615E-01 16 0.850467392585 -0.647966772048E-01 17 0.835671867992 -0.604340362460E-01 18 0.819716080986 -0.583219116117E-01 19 0.803266364951 -0.582728979075E-01 20 0.786643921942 -0.602678712270E-01 21 0.770206226906 -0.645610055969E-01 22 0.754731920821 -0.715777790212E-01 23 0.741858447196 -0.813857999151E-01 24 0.733774817432 -0.922264366470E-01 25 0.730222875799 -0.100056457663 26 0.727209738637 -0.103095360546 27 0.721975498127 -0.103019450362 28 0.712960498343 -0.101691124552 29 0.699606928687 -0.102593325697 30 0.684502284175 -0.108768170997 31 0.671119288863 -0.120750431159 32 0.662658015587 -0.137863029463 33 0.662689088431 -0.157635935837 34 0.673277619861 -0.175162283233 35 0.694337826878 -0.183273818086 36 0.717424656914 -0.173003383457 37 0.726959474163 -0.148573385443 38 0.720107959579 -0.124499281404 39 0.704004265803 -0.108188529024 40 0.684869946964 -0.100278273020 41 0.666514152351 -0.995629815852E-01 42 0.651912860249 -0.104182575495 43 0.643027800842 -0.110579645932 44 0.638459346090 -0.114548950791 45 0.634289281782 -0.115223246058 46 0.629011799653 -0.114929320432 47 0.623540831710 -0.114396546693 48 0.617570874917 -0.113388944275 49 0.611228138157 -0.112809544799 50 0.605599343400 -0.111892010646 51 0.599058513388 -0.109459319999 52 0.590229254695 -0.107554270806 53 0.580693699714 -0.107782272857 54 0.571978695219 -0.109487301833 55 0.563943883014 -0.111732525523 56 0.556457387275 -0.115137993034 57 0.551429070043 -0.119342656856 58 0.548595229537 -0.121121941254 59 0.544138096803 -0.120212085890 60 0.537106917367 -0.120057110256 elk-10.4.5/tests/PaxHeaders/test_0340000644000000000000000000000013214760372400014067 xustar0030 mtime=1740764416.161368723 30 atime=1740764416.146368645 30 ctime=1740764416.161368723 elk-10.4.5/tests/test_034/0000755002504400250440000000000014760372400016666 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_034/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.148368655 30 atime=1740764416.148368655 30 ctime=1740764416.148368655 elk-10.4.5/tests/test_034/TEST_910.OUT_0000644002504400250440000000144714760372400020574 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.207338480306 2 0.207338480306 3 0.103669240153 4 0.622015440917 5 0.207338480306 6 0.103669240153 7 0.207338480306 8 0.622015440917 9 0.103669240153 10 0.622015440917 11 0.622015440917 12 0.103669240153 13 0.207338480306 14 0.207338480306 15 0.311007720458 16 0.622015440917 17 0.207338480306 18 0.311007720458 19 0.207338480306 20 0.622015440917 21 0.311007720458 22 0.622015440917 23 0.622015440917 24 0.311007720458 elk-10.4.5/tests/test_034/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013114760372400016035 xustar0030 mtime=1740764416.150368666 29 atime=1740764416.14936866 30 ctime=1740764416.150368666 elk-10.4.5/tests/test_034/TEST_400.OUT_0000644002504400250440000000014114760372400020554 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 102.042622835 elk-10.4.5/tests/test_034/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.151368671 30 atime=1740764416.151368671 30 ctime=1740764416.151368671 elk-10.4.5/tests/test_034/TEST_510.OUT_0000644002504400250440000000014514760372400020562 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.125643767900 elk-10.4.5/tests/test_034/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.153368681 30 atime=1740764416.153368681 30 ctime=1740764416.153368681 elk-10.4.5/tests/test_034/TEST_500.OUT_0000644002504400250440000000013514760372400020560 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.100017339673E-06 elk-10.4.5/tests/test_034/PaxHeaders/elk.in0000644000000000000000000000013214760372400015247 xustar0030 mtime=1740764416.154368687 30 atime=1740764416.154368687 30 ctime=1740764416.154368687 elk-10.4.5/tests/test_034/elk.in0000644002504400250440000000103014760372400017763 0ustar00dewhurstdewhurst00000000000000 ! Test of the magnetoelectric tensor for BaTiO3. tasks 0 390 500 test .true. spinorb .true. lowq .true. nkspolar 2 stable .true. ngridk 2 2 2 avec 7.576 0.0 0.0 0.0 7.576 0.0 0.0 0.0 7.576 sppath '../../species/' atoms 3 : nspecies 'Ba.in' : spfname 1 : natoms; atpos below 0.0 0.0 0.0 'Ti.in' 1 0.5 0.5 0.5 'O.in' 3 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 elk-10.4.5/tests/test_034/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.156368697 30 atime=1740764416.156368697 30 ctime=1740764416.156368697 elk-10.4.5/tests/test_034/TEST_705.OUT_0000644002504400250440000000010114760372400020560 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 6 elk-10.4.5/tests/test_034/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.157368702 30 atime=1740764416.157368702 30 ctime=1740764416.157368702 elk-10.4.5/tests/test_034/TEST_900.OUT_0000644002504400250440000000007014760372400020562 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 101505 elk-10.4.5/tests/test_034/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.159368712 30 atime=1740764416.159368712 30 ctime=1740764416.159368712 elk-10.4.5/tests/test_034/TEST_450.OUT_0000644002504400250440000000014014760372400020560 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.295327099338E-04 elk-10.4.5/tests/test_034/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.161368723 30 atime=1740764416.160368718 30 ctime=1740764416.161368723 elk-10.4.5/tests/test_034/TEST_000.OUT_0000644002504400250440000000012614760372400020553 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -9209.85126082 elk-10.4.5/tests/test_034/PaxHeaders/TEST_390.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.162368728 30 atime=1740764416.162368728 30 ctime=1740764416.162368728 elk-10.4.5/tests/test_034/TEST_390.OUT_0000644002504400250440000000053014760372400020566 0ustar00dewhurstdewhurst00000000000000'Magnetoelectric tensor' 2 9 0.100000000000E-04 1 -0.221653792248E-09 2 0.514687165265E-09 3 -0.125943109524E-09 4 0.440606588424E-06 5 0.105737197875E-06 6 -0.137001484255E-05 7 -0.174813610976E-05 8 0.135076348127E-05 9 -0.887779973779E-06 elk-10.4.5/tests/PaxHeaders/test_0010000644000000000000000000000013214760372400014061 xustar0030 mtime=1740764416.176368801 30 atime=1740764416.163368733 30 ctime=1740764416.176368801 elk-10.4.5/tests/test_001/0000755002504400250440000000000014760372400016660 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_001/PaxHeaders/elk.in0000644000000000000000000000013214760372400015241 xustar0030 mtime=1740764416.165368743 30 atime=1740764416.164368738 30 ctime=1740764416.165368743 elk-10.4.5/tests/test_001/elk.in0000644002504400250440000000220714760372400017764 0ustar00dewhurstdewhurst00000000000000 tasks 0 1 115 500 test .true. lmaxi 2 stype 1 swidth 0.01 mixtype 3 ! small cut-off for testing purposes rgkmax 6.0 avec 7.2246 0.0 0.0 0.0 7.3442 0.0 0.0 0.0 22.0733 sppath '../../species/' atoms 4 : nspecies 'Y.in' : spfname 1 : natoms 0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt 'Ba.in' 2 : natoms 0.5 0.5 0.1843 0.0 0.0 0.0 : atposl, bfcmt 0.5 0.5 0.8157 0.0 0.0 0.0 'Cu.in' 3 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 0.0 0.0 0.3556 0.0 0.0 0.0 0.0 0.0 0.6444 0.0 0.0 0.0 'O.in' 7 : natoms 0.0 0.5 0.0 0.0 0.0 0.0 : atposl, bfcmt 0.5 0.0 0.3773 0.0 0.0 0.0 0.5 0.0 0.6227 0.0 0.0 0.0 0.0 0.5 0.3789 0.0 0.0 0.0 0.0 0.5 0.6211 0.0 0.0 0.0 0.0 0.0 0.1584 0.0 0.0 0.0 0.0 0.0 0.8416 0.0 0.0 0.0 ngridk 2 2 1 vkloff 0.25 0.5 0.5 elk-10.4.5/tests/test_001/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.166368749 30 atime=1740764416.166368749 30 ctime=1740764416.166368749 elk-10.4.5/tests/test_001/TEST_500.OUT_0000644002504400250440000000013514760372400020552 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 52.3601989274 elk-10.4.5/tests/test_001/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.168368759 30 atime=1740764416.167368754 30 ctime=1740764416.168368759 elk-10.4.5/tests/test_001/TEST_510.OUT_0000644002504400250440000000014514760372400020554 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.166129827104E-01 elk-10.4.5/tests/test_001/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016030 xustar0030 mtime=1740764416.169368764 30 atime=1740764416.169368764 30 ctime=1740764416.169368764 elk-10.4.5/tests/test_001/TEST_400.OUT_0000644002504400250440000000014114760372400020546 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 294.002057290 elk-10.4.5/tests/test_001/PaxHeaders/TEST_115.OUT_0000644000000000000000000000013114760372400016032 xustar0030 mtime=1740764416.171368775 29 atime=1740764416.17036877 30 ctime=1740764416.171368775 elk-10.4.5/tests/test_001/TEST_115.OUT_0000644002504400250440000000053114760372400020554 0ustar00dewhurstdewhurst00000000000000'electric field gradient' 2 9 0.100000000000E-02 1 0.621406342540 2 -0.305017278721E-16 3 0.214754716136E-15 4 -0.305017278721E-16 5 0.829792943404 6 -0.527453117460E-17 7 0.214754716136E-15 8 -0.527453117460E-17 9 -1.45119928594 elk-10.4.5/tests/test_001/PaxHeaders/TEST_910.OUT_0000644000000000000000000000012714760372400016042 xustar0029 mtime=1740764416.17236878 29 atime=1740764416.17236878 29 ctime=1740764416.17236878 elk-10.4.5/tests/test_001/TEST_910.OUT_0000644002504400250440000000037114760372400020561 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 6 0.100000000000E-07 1 0.108711646790 2 0.213882564036 3 0.142325463505 4 0.543558233949 5 0.213882564036 6 0.142325463505 elk-10.4.5/tests/test_001/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013014760372400016036 xustar0029 mtime=1740764416.17436879 30 atime=1740764416.173368785 29 ctime=1740764416.17436879 elk-10.4.5/tests/test_001/TEST_705.OUT_0000644002504400250440000000010114760372400020552 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 8 elk-10.4.5/tests/test_001/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.175368795 30 atime=1740764416.175368795 30 ctime=1740764416.175368795 elk-10.4.5/tests/test_001/TEST_900.OUT_0000644002504400250440000000007014760372400020554 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 34171 elk-10.4.5/tests/test_001/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016024 xustar0030 mtime=1740764416.177368806 30 atime=1740764416.176368801 30 ctime=1740764416.177368806 elk-10.4.5/tests/test_001/TEST_000.OUT_0000644002504400250440000000012614760372400020545 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -25129.2531293 elk-10.4.5/tests/PaxHeaders/test_0050000644000000000000000000000013214760372400014065 xustar0030 mtime=1740764416.191368878 30 atime=1740764416.177368806 30 ctime=1740764416.191368878 elk-10.4.5/tests/test_005/0000755002504400250440000000000014760372400016664 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_005/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.179368816 30 atime=1740764416.179368816 30 ctime=1740764416.179368816 elk-10.4.5/tests/test_005/TEST_500.OUT_0000644002504400250440000000013514760372400020556 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 33.7741953661 elk-10.4.5/tests/test_005/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.181368827 30 atime=1740764416.180368822 30 ctime=1740764416.181368827 elk-10.4.5/tests/test_005/TEST_510.OUT_0000644002504400250440000000014514760372400020560 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.374628641092E-02 elk-10.4.5/tests/test_005/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.182368832 30 atime=1740764416.182368832 30 ctime=1740764416.182368832 elk-10.4.5/tests/test_005/TEST_450.OUT_0000644002504400250440000000014014760372400020556 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 2.46739673163 elk-10.4.5/tests/test_005/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016030 xustar0030 mtime=1740764416.184368842 30 atime=1740764416.183368837 30 ctime=1740764416.184368842 elk-10.4.5/tests/test_005/TEST_000.OUT_0000644002504400250440000000012614760372400020551 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1270.45909789 elk-10.4.5/tests/test_005/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.185368847 30 atime=1740764416.185368847 30 ctime=1740764416.185368847 elk-10.4.5/tests/test_005/TEST_900.OUT_0000644002504400250440000000007014760372400020560 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2229 elk-10.4.5/tests/test_005/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.187368858 30 atime=1740764416.186368853 30 ctime=1740764416.187368858 elk-10.4.5/tests/test_005/TEST_910.OUT_0000644002504400250440000000144714760372400020572 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.581776417331E-01 2 0.174532925199 3 0.407243492132 4 0.523598775598 5 0.639954059065 6 -0.581776417331E-01 7 0.523598775598 8 -0.290888208666 9 0.872664625997 10 0.989019909463 11 0.174532925199 12 0.407243492132 13 -0.407243492132 14 0.639954059065 15 0.872664625997 16 0.581776417331E-01 17 1.10537519293 18 0.407243492132 19 0.581776417331E-01 20 0.174532925199 21 1.33808575986 22 0.523598775598 23 0.639954059065 24 0.872664625997 elk-10.4.5/tests/test_005/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.188368863 30 atime=1740764416.188368863 30 ctime=1740764416.188368863 elk-10.4.5/tests/test_005/TEST_705.OUT_0000644002504400250440000000010114760372400020556 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 8 elk-10.4.5/tests/test_005/PaxHeaders/elk.in0000644000000000000000000000013214760372400015245 xustar0030 mtime=1740764416.190368873 30 atime=1740764416.189368868 30 ctime=1740764416.190368873 elk-10.4.5/tests/test_005/elk.in0000644002504400250440000000076514760372400017777 0ustar00dewhurstdewhurst00000000000000 ! Spin-spiral state for Gamma-Fe. tasks 0 500 test .true. maxscl 5 spinsprl .true. vqlss 0.1 0.1 0.0 rgkmax 6.5 bfieldc 0.05 0.0 0.0 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.375 sppath '../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 2 2 2 vkloff 0.25 0.5 0.625 elk-10.4.5/tests/test_005/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.191368878 30 atime=1740764416.191368878 30 ctime=1740764416.191368878 elk-10.4.5/tests/test_005/TEST_400.OUT_0000644002504400250440000000014114760372400020552 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 25.9973375637 elk-10.4.5/tests/PaxHeaders/test_0090000644000000000000000000000013214760372400014071 xustar0030 mtime=1740764416.210368977 30 atime=1740764416.192368884 30 ctime=1740764416.210368977 elk-10.4.5/tests/test_009/0000755002504400250440000000000014760372400016670 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_009/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.194368894 30 atime=1740764416.194368894 30 ctime=1740764416.194368894 elk-10.4.5/tests/test_009/TEST_500.OUT_0000644002504400250440000000013514760372400020562 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 166.666666711 elk-10.4.5/tests/test_009/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.195368899 30 atime=1740764416.195368899 30 ctime=1740764416.195368899 elk-10.4.5/tests/test_009/TEST_510.OUT_0000644002504400250440000000014514760372400020564 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.498291826050E-01 elk-10.4.5/tests/test_009/PaxHeaders/TEST_400.OUT_0000644000000000000000000000012714760372400016044 xustar0029 mtime=1740764416.19736891 29 atime=1740764416.19736891 29 ctime=1740764416.19736891 elk-10.4.5/tests/test_009/TEST_400.OUT_0000644002504400250440000000014114760372400020556 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 12.5000282803 elk-10.4.5/tests/test_009/PaxHeaders/TEST_140.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.198368915 30 atime=1740764416.198368915 30 ctime=1740764416.198368915 elk-10.4.5/tests/test_009/TEST_140.OUT_0000644002504400250440000000311414760372400020562 0ustar00dewhurstdewhurst00000000000000'ELNES cross-section' 2 50 0.100000000000E-01 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.00000000000 5 0.00000000000 6 0.00000000000 7 0.00000000000 8 0.00000000000 9 0.00000000000 10 0.120289528230E-10 11 0.296678873827E-09 12 0.312310120618E-08 13 0.157528904291E-07 14 0.578462728750E-07 15 0.172516227785E-06 16 0.465409218327E-06 17 0.133178424925E-05 18 0.356302197444E-05 19 0.753696705771E-05 20 0.121406563624E-04 21 0.147954889546E-04 22 0.136902723154E-04 23 0.959995769906E-05 24 0.504763917046E-05 25 0.203418514710E-05 26 0.659554811099E-06 27 0.217918163021E-06 28 0.578511844554E-07 29 0.201185000169E-07 30 0.288347753262E-06 31 0.226048969549E-05 32 0.134350959857E-04 33 0.854959754671E-04 34 0.221336429109E-03 35 0.403201190278E-03 36 0.481566817964E-03 37 0.449003792312E-03 38 0.326969165316E-03 39 0.269013439633E-03 40 0.288821752802E-03 41 0.383842348062E-03 42 0.514181241119E-03 43 0.681445199687E-03 44 0.871272284250E-03 45 0.104265859253E-02 46 0.116975800382E-02 47 0.123478831614E-02 48 0.121466105038E-02 49 0.106502867120E-02 50 0.809368848070E-03 elk-10.4.5/tests/test_009/PaxHeaders/elk.in0000644000000000000000000000013214760372400015251 xustar0030 mtime=1740764416.200368925 30 atime=1740764416.200368925 30 ctime=1740764416.200368925 elk-10.4.5/tests/test_009/elk.in0000644002504400250440000000064614760372400020001 0ustar00dewhurstdewhurst00000000000000 ! Electron loss near-edge spectroscopy (ELNES) for boron nitride. tasks 0 140 500 test .true. xctype 5 maxscl 6 rgkmax 6.0 lradstp 2 spinorb .true. vecql 0.0 0.0 0.5 wplot 50 100 3 18.5 19.0 emaxelnes -10.0 ngridk 2 2 2 avec 3.4204 3.4204 0.0000 3.4204 0.0000 3.4204 0.0000 3.4204 3.4204 atoms 2 'B.in' 1 0.00 0.00 0.00 0.0 0.0 0.0 'N+.in' 1 0.25 0.25 0.25 0.0 0.0 0.0 elk-10.4.5/tests/test_009/PaxHeaders/TEST_705.OUT_0000644000000000000000000000012714760372400016054 xustar0029 mtime=1740764416.20136893 29 atime=1740764416.20136893 29 ctime=1740764416.20136893 elk-10.4.5/tests/test_009/TEST_705.OUT_0000644002504400250440000000010114760372400020562 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests/test_009/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.203368941 30 atime=1740764416.203368941 30 ctime=1740764416.203368941 elk-10.4.5/tests/test_009/TEST_900.OUT_0000644002504400250440000000007014760372400020564 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2277 elk-10.4.5/tests/test_009/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.205368951 30 atime=1740764416.204368946 30 ctime=1740764416.205368951 elk-10.4.5/tests/test_009/TEST_910.OUT_0000644002504400250440000000052614760372400020573 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 9 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.459243458892 5 0.459243458892 6 -0.459243458892 7 0.918486917784 8 0.00000000000 9 0.00000000000 elk-10.4.5/tests/test_009/PaxHeaders/B.in0000644000000000000000000000013214760372400014657 xustar0030 mtime=1740764416.206368956 30 atime=1740764416.205368951 30 ctime=1740764416.206368956 elk-10.4.5/tests/test_009/B.in0000644002504400250440000000172214760372400017403 0ustar00dewhurstdewhurst00000000000000 'B' : spsymb 'boron' : spname -5.00000 : spzn 19707.24740 : spmass 0.894427E-06 1.8000 43.3288 300 : sprmin, rmt, sprmax, nrmt 3 : spnst 1 0 1 2.00000 T : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F elk-10.4.5/tests/test_009/PaxHeaders/N+.in0000644000000000000000000000013214760372400014746 xustar0030 mtime=1740764416.207368962 30 atime=1740764416.207368962 30 ctime=1740764416.207368962 elk-10.4.5/tests/test_009/N+.in0000644002504400250440000000253414760372400017474 0ustar00dewhurstdewhurst00000000000000 'N+' : spsymb 'nitrogen with pseudo core-hole' : spname -8.00000 : spzn 25532.72506 : spmass 0.755929E-06 1.4500 26.9237 300 : sprmin, rmt, sprmax, nrmt 4 : spnst 1 0 1 2.00000 F : spn, spl, spk, spocc, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 2 1 2 2.50000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F -0.6020 0 T 0 3 0.1500 0 F 0.1500 1 F -20.0000 0 T elk-10.4.5/tests/test_009/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.209368972 30 atime=1740764416.208368967 30 ctime=1740764416.209368972 elk-10.4.5/tests/test_009/TEST_450.OUT_0000644002504400250440000000014014760372400020562 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.633514019660E-26 elk-10.4.5/tests/test_009/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.210368977 30 atime=1740764416.210368977 30 ctime=1740764416.210368977 elk-10.4.5/tests/test_009/TEST_000.OUT_0000644002504400250440000000012614760372400020555 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -99.8934310927 elk-10.4.5/tests/PaxHeaders/test_0130000644000000000000000000000013014760372400014062 xustar0029 mtime=1740764416.22636906 30 atime=1740764416.211368982 29 ctime=1740764416.22636906 elk-10.4.5/tests/test_013/0000755002504400250440000000000014760372400016663 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_013/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.213368993 30 atime=1740764416.213368993 30 ctime=1740764416.213368993 elk-10.4.5/tests/test_013/TEST_500.OUT_0000644002504400250440000000013514760372400020555 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 118.113569977 elk-10.4.5/tests/test_013/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.214368998 30 atime=1740764416.214368998 30 ctime=1740764416.214368998 elk-10.4.5/tests/test_013/TEST_510.OUT_0000644002504400250440000000014514760372400020557 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.289339626228E-03 elk-10.4.5/tests/test_013/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016027 xustar0030 mtime=1740764416.216369008 30 atime=1740764416.216369008 30 ctime=1740764416.216369008 elk-10.4.5/tests/test_013/TEST_000.OUT_0000644002504400250440000000012614760372400020550 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1515.99704046 elk-10.4.5/tests/test_013/PaxHeaders/TEST_750.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.217369013 30 atime=1740764416.217369013 30 ctime=1740764416.217369013 elk-10.4.5/tests/test_013/TEST_750.OUT_0000644002504400250440000000036114760372400020565 0ustar00dewhurstdewhurst00000000000000'total forces' 2 6 0.100000000000E-02 1 -0.172266237082E-01 2 -0.392224330095E-01 3 0.301463431074E-01 4 0.172266237082E-01 5 0.392224330095E-01 6 -0.301463431074E-01 elk-10.4.5/tests/test_013/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.219369024 30 atime=1740764416.219369024 30 ctime=1740764416.219369024 elk-10.4.5/tests/test_013/TEST_900.OUT_0000644002504400250440000000007014760372400020557 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 4945 elk-10.4.5/tests/test_013/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.220369029 30 atime=1740764416.220369029 30 ctime=1740764416.220369029 elk-10.4.5/tests/test_013/TEST_910.OUT_0000644002504400250440000001357714760372400020600 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 192 0.100000000000E-07 1 0.714517979801E-01 2 0.142903595960 3 0.178629494950 4 0.357258989901 5 0.142903595960 6 0.178629494950 7 0.643066181821 8 0.142903595960 9 0.178629494950 10 0.928873373742 11 0.142903595960 12 0.178629494950 13 0.714517979801E-01 14 0.428710787881 15 0.178629494950 16 0.357258989901 17 0.428710787881 18 0.178629494950 19 0.643066181821 20 0.428710787881 21 0.178629494950 22 0.928873373742 23 0.428710787881 24 0.178629494950 25 0.714517979801E-01 26 0.714517979801 27 0.178629494950 28 0.357258989901 29 0.714517979801 30 0.178629494950 31 0.643066181821 32 0.714517979801 33 0.178629494950 34 0.928873373742 35 0.714517979801 36 0.178629494950 37 0.714517979801E-01 38 1.00032517172 39 0.178629494950 40 0.357258989901 41 1.00032517172 42 0.178629494950 43 0.643066181821 44 1.00032517172 45 0.178629494950 46 0.928873373742 47 1.00032517172 48 0.178629494950 49 0.714517979801E-01 50 0.142903595960 51 0.464436686871 52 0.357258989901 53 0.142903595960 54 0.464436686871 55 0.643066181821 56 0.142903595960 57 0.464436686871 58 0.928873373742 59 0.142903595960 60 0.464436686871 61 0.714517979801E-01 62 0.428710787881 63 0.464436686871 64 0.357258989901 65 0.428710787881 66 0.464436686871 67 0.643066181821 68 0.428710787881 69 0.464436686871 70 0.928873373742 71 0.428710787881 72 0.464436686871 73 0.714517979801E-01 74 0.714517979801 75 0.464436686871 76 0.357258989901 77 0.714517979801 78 0.464436686871 79 0.643066181821 80 0.714517979801 81 0.464436686871 82 0.928873373742 83 0.714517979801 84 0.464436686871 85 0.714517979801E-01 86 1.00032517172 87 0.464436686871 88 0.357258989901 89 1.00032517172 90 0.464436686871 91 0.643066181821 92 1.00032517172 93 0.464436686871 94 0.928873373742 95 1.00032517172 96 0.464436686871 97 0.714517979801E-01 98 0.142903595960 99 0.750243878791 100 0.357258989901 101 0.142903595960 102 0.750243878791 103 0.643066181821 104 0.142903595960 105 0.750243878791 106 0.928873373742 107 0.142903595960 108 0.750243878791 109 0.714517979801E-01 110 0.428710787881 111 0.750243878791 112 0.357258989901 113 0.428710787881 114 0.750243878791 115 0.643066181821 116 0.428710787881 117 0.750243878791 118 0.928873373742 119 0.428710787881 120 0.750243878791 121 0.714517979801E-01 122 0.714517979801 123 0.750243878791 124 0.357258989901 125 0.714517979801 126 0.750243878791 127 0.643066181821 128 0.714517979801 129 0.750243878791 130 0.928873373742 131 0.714517979801 132 0.750243878791 133 0.714517979801E-01 134 1.00032517172 135 0.750243878791 136 0.357258989901 137 1.00032517172 138 0.750243878791 139 0.643066181821 140 1.00032517172 141 0.750243878791 142 0.928873373742 143 1.00032517172 144 0.750243878791 145 0.714517979801E-01 146 0.142903595960 147 1.03605107071 148 0.357258989901 149 0.142903595960 150 1.03605107071 151 0.643066181821 152 0.142903595960 153 1.03605107071 154 0.928873373742 155 0.142903595960 156 1.03605107071 157 0.714517979801E-01 158 0.428710787881 159 1.03605107071 160 0.357258989901 161 0.428710787881 162 1.03605107071 163 0.643066181821 164 0.428710787881 165 1.03605107071 166 0.928873373742 167 0.428710787881 168 1.03605107071 169 0.714517979801E-01 170 0.714517979801 171 1.03605107071 172 0.357258989901 173 0.714517979801 174 1.03605107071 175 0.643066181821 176 0.714517979801 177 1.03605107071 178 0.928873373742 179 0.714517979801 180 1.03605107071 181 0.714517979801E-01 182 1.00032517172 183 1.03605107071 184 0.357258989901 185 1.00032517172 186 1.03605107071 187 0.643066181821 188 1.00032517172 189 1.03605107071 190 0.928873373742 191 1.00032517172 192 1.03605107071 elk-10.4.5/tests/test_013/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.222369039 30 atime=1740764416.221369034 30 ctime=1740764416.222369039 elk-10.4.5/tests/test_013/TEST_705.OUT_0000644002504400250440000000010114760372400020555 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 1 elk-10.4.5/tests/test_013/PaxHeaders/elk.in0000644000000000000000000000013214760372400015244 xustar0030 mtime=1740764416.223369045 30 atime=1740764416.223369045 30 ctime=1740764416.223369045 elk-10.4.5/tests/test_013/elk.in0000644002504400250440000000125014760372400017764 0ustar00dewhurstdewhurst00000000000000 ! Force test with spin-orbit coupling, removal of the source term from B_xc and ! application of a constanst A-field tasks 0 500 test .true. spinorb .true. nosource .true. tforce .true. bfieldc 0.0 0.0 0.1 afieldc 0.0 0.5 0.0 rgkmax 6.0 maxscl 4 scale 5.496 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.1 0.2 0.3 : atposl, bfcmt 'Al.in' 1 0.51 0.52 0.485 0.4 0.4 -0.4 : atposl, bfcmt sppath '../../species/' ngridk 4 4 4 vkloff 0.25 0.5 0.625 elk-10.4.5/tests/test_013/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.225369055 30 atime=1740764416.225369055 30 ctime=1740764416.225369055 elk-10.4.5/tests/test_013/TEST_400.OUT_0000644002504400250440000000014114760372400020551 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 38.9880893684 elk-10.4.5/tests/test_013/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013114760372400016037 xustar0030 mtime=1740764416.227369065 29 atime=1740764416.22636906 30 ctime=1740764416.227369065 elk-10.4.5/tests/test_013/TEST_450.OUT_0000644002504400250440000000014014760372400020555 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 1.39977894328 elk-10.4.5/tests/PaxHeaders/test_0170000644000000000000000000000013214760372400014070 xustar0030 mtime=1740764416.242369143 30 atime=1740764416.227369065 30 ctime=1740764416.242369143 elk-10.4.5/tests/test_017/0000755002504400250440000000000014760372400016667 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_017/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.229369076 30 atime=1740764416.229369076 30 ctime=1740764416.229369076 elk-10.4.5/tests/test_017/TEST_510.OUT_0000644002504400250440000000014514760372400020563 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.117164643003 elk-10.4.5/tests/test_017/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.231369086 30 atime=1740764416.230369081 30 ctime=1740764416.231369086 elk-10.4.5/tests/test_017/TEST_400.OUT_0000644002504400250440000000014114760372400020555 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 63.9848896140 elk-10.4.5/tests/test_017/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.232369091 30 atime=1740764416.232369091 30 ctime=1740764416.232369091 elk-10.4.5/tests/test_017/TEST_000.OUT_0000644002504400250440000000012614760372400020554 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -4199.45149218 elk-10.4.5/tests/test_017/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.234369102 30 atime=1740764416.233369097 30 ctime=1740764416.234369102 elk-10.4.5/tests/test_017/TEST_700.OUT_0000644002504400250440000000022514760372400020563 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 2 0.100000000000E-07 1 159.645293857 2 40.1466806379 elk-10.4.5/tests/test_017/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.235369107 30 atime=1740764416.235369107 30 ctime=1740764416.235369107 elk-10.4.5/tests/test_017/TEST_500.OUT_0000644002504400250440000000013514760372400020561 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.999998971547E-07 elk-10.4.5/tests/test_017/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.237369117 30 atime=1740764416.236369112 30 ctime=1740764416.237369117 elk-10.4.5/tests/test_017/TEST_705.OUT_0000644002504400250440000000010114760372400020561 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests/test_017/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.238369123 30 atime=1740764416.238369123 30 ctime=1740764416.238369123 elk-10.4.5/tests/test_017/TEST_900.OUT_0000644002504400250440000000007014760372400020563 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 725 elk-10.4.5/tests/test_017/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.239369128 30 atime=1740764416.239369128 30 ctime=1740764416.239369128 elk-10.4.5/tests/test_017/TEST_910.OUT_0000644002504400250440000000037114760372400020570 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 6 0.100000000000E-07 1 -0.138777878078E-16 2 0.146981971254 3 0.587927885017 4 0.293963942509 5 0.440945913763 6 0.293963942509 elk-10.4.5/tests/test_017/PaxHeaders/elk.in0000644000000000000000000000013214760372400015250 xustar0030 mtime=1740764416.241369138 30 atime=1740764416.241369138 30 ctime=1740764416.241369138 elk-10.4.5/tests/test_017/elk.in0000644002504400250440000000120314760372400017766 0ustar00dewhurstdewhurst00000000000000 ! RDMFT test tasks 0 300 500 test .true. rdmmaxscl 1 maxitn 2 maxitc 2 mixtype 3 rgkmax 6.0 lmaxo 5 gmaxvr 0.0 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms 0.00 0.00 0.00 0.0 0.0 0.0 : atposl, bfcmt 'As.in' : spfname 1 : natoms 0.25 0.25 0.25 0.0 0.0 0.0 : atposl, bfcmt ngridk 2 1 1 vkloff 0.25 0.5 0.625 elk-10.4.5/tests/test_017/PaxHeaders/TEST_300.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.242369143 30 atime=1740764416.242369143 30 ctime=1740764416.242369143 elk-10.4.5/tests/test_017/TEST_300.OUT_0000644002504400250440000000013414760372400020556 0ustar00dewhurstdewhurst00000000000000'RDMFT total energy' 2 1 0.100000000000E-05 1 -4060.82279826 elk-10.4.5/tests/PaxHeaders/test_0210000644000000000000000000000013214760372400014063 xustar0030 mtime=1740764416.259369232 30 atime=1740764416.243369149 30 ctime=1740764416.259369232 elk-10.4.5/tests/test_021/0000755002504400250440000000000014760372400016662 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_021/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.245369159 30 atime=1740764416.245369159 30 ctime=1740764416.245369159 elk-10.4.5/tests/test_021/TEST_500.OUT_0000644002504400250440000000013514760372400020554 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.365793651076E-04 elk-10.4.5/tests/test_021/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.246369164 30 atime=1740764416.246369164 30 ctime=1740764416.246369164 elk-10.4.5/tests/test_021/TEST_450.OUT_0000644002504400250440000000014014760372400020554 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.693198081977E-16 elk-10.4.5/tests/test_021/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.248369174 30 atime=1740764416.247369169 30 ctime=1740764416.248369174 elk-10.4.5/tests/test_021/TEST_400.OUT_0000644002504400250440000000014114760372400020550 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 66.0189750533 elk-10.4.5/tests/test_021/PaxHeaders/TEST_000.OUT_0000644000000000000000000000012714760372400016032 xustar0029 mtime=1740764416.24936918 29 atime=1740764416.24936918 29 ctime=1740764416.24936918 elk-10.4.5/tests/test_021/TEST_000.OUT_0000644002504400250440000000012614760372400020547 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -2462.70026985 elk-10.4.5/tests/test_021/PaxHeaders/TEST_195.OUT_0000644000000000000000000000013014760372400016043 xustar0029 mtime=1740764416.25136919 30 atime=1740764416.250369185 29 ctime=1740764416.25136919 elk-10.4.5/tests/test_021/TEST_195.OUT_0000644002504400250440000000477714760372400020606 0ustar00dewhurstdewhurst00000000000000'density structure factors' 3 47 0.100000000000E-04 1 0.222781435226 -0.288303848015E-18 2 0.275947231403E-16 0.102348685083E-15 3 -0.506932163264E-17 0.208166817117E-16 4 0.897769032078E-01 0.179761282930E-15 5 0.897007564361E-01 0.148884615673E-16 6 0.159095649605 -0.189412159156E-15 7 -0.217555148603E-16 -0.693889390391E-16 8 -0.803571194502E-16 0.324393290008E-15 9 0.402728212860E-16 -0.147451495458E-15 10 0.129015052827 -0.131732028480E-15 11 0.128978021158 0.363481123266E-16 12 0.190592701754E-16 -0.711236625150E-16 13 0.923165871091E-17 0.693889390391E-16 14 0.709477838588E-01 -0.132433091800E-15 15 0.709436682284E-01 0.311862496922E-16 16 0.709341194781E-01 0.272267135348E-15 17 0.110367568138 0.576170151187E-16 18 0.110427112569 0.252030486131E-15 19 0.943224724296E-16 0.407660016855E-15 20 -0.125505925391E-16 0.520417042793E-16 21 -0.565330168915E-16 -0.249800180541E-15 22 0.258921408092E-16 -0.111022302463E-15 23 0.980833921479E-01 0.102734580623E-15 24 -0.807625121423E-16 0.355618312575E-15 25 -0.103278844883E-16 -0.451028103754E-16 26 0.150945699839E-16 0.624500451352E-16 27 0.582951561791E-01 0.465504255394E-15 28 0.583608600456E-01 -0.232816091661E-16 29 0.583174116078E-01 0.219818227508E-15 30 0.886390759947E-01 -0.205550181629E-15 31 0.886603902903E-01 -0.464633383033E-16 32 0.170513153040E-16 0.780625564190E-16 33 -0.367537051981E-16 0.168268177170E-15 34 0.464966642391E-16 -0.215105711021E-15 35 0.816397392796E-01 -0.867322029777E-16 36 0.816176091826E-01 0.172838833810E-15 37 0.816032005399E-01 0.237036623691E-16 38 0.101649118793E-16 0.468375338514E-16 39 -0.127235447801E-16 -0.650521303491E-16 40 -0.328036396782E-17 0.121430643318E-16 41 0.598728883313E-16 0.282759926584E-15 42 -0.582743244212E-16 0.274953670942E-15 43 0.502377047143E-01 -0.383348682868E-15 44 0.505039332526E-01 0.301604483136E-15 45 0.505015238094E-01 -0.896360812226E-16 46 0.504649590427E-01 -0.171868265855E-15 47 0.502809215401E-01 -0.895666004056E-16 elk-10.4.5/tests/test_021/PaxHeaders/TEST_196.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.252369195 30 atime=1740764416.252369195 30 ctime=1740764416.252369195 elk-10.4.5/tests/test_021/TEST_196.OUT_0000644002504400250440000000500014760372400020563 0ustar00dewhurstdewhurst00000000000000'magnetic structure factors' 3 47 0.100000000000E-03 1 0.135904426328E-18 -0.202494071489E-20 2 0.268159964927E-01 -0.172068404356E-16 3 0.204349345403E-01 -0.302652923664E-17 4 0.350792368951E-17 -0.270711729942E-16 5 0.336549781728E-17 -0.219042720160E-17 6 0.164455761410E-17 0.259530895039E-16 7 0.158944920583E-01 0.920826585740E-17 8 0.125662730505E-01 -0.383681025898E-16 9 0.123650479793E-01 0.167215653446E-16 10 0.682169896539E-18 0.137287100091E-16 11 0.187713671917E-17 -0.403874123213E-17 12 0.101549503643E-01 0.709920455157E-17 13 0.837999099794E-02 -0.622128615149E-17 14 0.898753946780E-19 0.114044516018E-16 15 0.723109180755E-18 -0.244792521756E-17 16 0.227728015438E-18 -0.239269866940E-16 17 0.345161020088E-18 -0.464512868274E-17 18 0.101727615462E-17 -0.208641155568E-16 19 0.692621733376E-02 -0.320218641740E-16 20 0.648561561908E-02 -0.356052643719E-17 21 0.542642827954E-02 0.168583252278E-16 22 0.583535764106E-02 0.726594729332E-17 23 0.294293056676E-18 -0.603765084803E-17 24 0.450096351715E-02 -0.207454206439E-16 25 0.391282037037E-02 0.214329068495E-17 26 0.406517488830E-02 -0.301083268109E-17 27 0.578742343604E-18 -0.238795528490E-16 28 0.381950246485E-19 0.119431645563E-17 29 0.279318215393E-18 -0.111334010587E-16 30 0.705417268560E-19 0.958841296292E-17 31 0.463830821465E-18 0.222939071717E-17 32 0.328095439904E-02 -0.307658086308E-17 33 0.329522359794E-02 -0.780837557873E-17 34 0.277976811521E-02 0.824896249156E-17 35 -0.311839220145E-18 0.308319992801E-17 36 -0.262730777207E-18 -0.622738622821E-17 37 0.147151314082E-19 -0.775882179685E-18 38 0.234877499049E-02 -0.167570599454E-17 39 0.221389888562E-02 0.203353787075E-17 40 0.239281394554E-02 -0.505647809693E-18 41 0.198786317440E-02 -0.807072836359E-17 42 0.179403081393E-02 -0.810423170004E-17 43 0.774667133588E-18 0.112621500667E-16 44 0.149125215939E-18 -0.860246661231E-17 45 0.150913074071E-18 0.266984784975E-17 46 0.826607613844E-18 0.464174055095E-17 47 0.359263470565E-18 0.278673839647E-17 elk-10.4.5/tests/test_021/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.254369206 30 atime=1740764416.253369201 30 ctime=1740764416.254369206 elk-10.4.5/tests/test_021/TEST_705.OUT_0000644002504400250440000000010114760372400020554 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests/test_021/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.255369211 30 atime=1740764416.255369211 30 ctime=1740764416.255369211 elk-10.4.5/tests/test_021/TEST_900.OUT_0000644002504400250440000000007014760372400020556 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 8623 elk-10.4.5/tests/test_021/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.257369221 30 atime=1740764416.257369221 30 ctime=1740764416.257369221 elk-10.4.5/tests/test_021/TEST_910.OUT_0000644002504400250440000000237014760372400020564 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 39 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.280567949614 5 -0.935226498715E-01 6 -0.935226498715E-01 7 0.561135899229 8 -0.187045299743 9 -0.187045299743 10 0.187045299743 11 0.187045299743 12 -0.187045299743 13 0.467613249357 14 0.935226498715E-01 15 -0.280567949614 16 0.748181198972 17 0.416333634234E-16 18 -0.374090599486 19 0.374090599486 20 0.374090599486 21 -0.374090599486 22 0.935226498715E-01 23 0.935226498715E-01 24 0.935226498715E-01 25 0.374090599486 26 0.416333634234E-16 27 0.555111512313E-16 28 0.654658549100 29 -0.935226498715E-01 30 -0.935226498715E-01 31 0.280567949614 32 0.280567949614 33 -0.935226498715E-01 34 0.561135899229 35 0.187045299743 36 -0.187045299743 37 0.187045299743 38 0.187045299743 39 0.187045299743 elk-10.4.5/tests/test_021/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.258369226 30 atime=1740764416.258369226 30 ctime=1740764416.258369226 elk-10.4.5/tests/test_021/TEST_510.OUT_0000644002504400250440000000014514760372400020556 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.296223402034E-01 elk-10.4.5/tests/test_021/PaxHeaders/elk.in0000644000000000000000000000013214760372400015243 xustar0030 mtime=1740764416.260369237 30 atime=1740764416.260369237 30 ctime=1740764416.260369237 elk-10.4.5/tests/test_021/elk.in0000644002504400250440000000060314760372400017764 0ustar00dewhurstdewhurst00000000000000 tasks 0 195 196 500 test .true. spinpol .true. scale 8.397946 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 'Mn.in' 2 0.0 0.0 0.0 0.0 0.0 -0.01 0.5 0.5 0.5 0.0 0.0 0.01 'O.in' 2 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 sppath '../../species/' ngridk 4 4 4 hmaxvr 4.0 reduceh .true. elk-10.4.5/tests/PaxHeaders/test_0230000644000000000000000000000013214760372400014065 xustar0030 mtime=1740764416.280369341 30 atime=1740764416.260369237 30 ctime=1740764416.280369341 elk-10.4.5/tests/test_023/0000755002504400250440000000000014760372400016664 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_023/PaxHeaders/elk.in0000644000000000000000000000013214760372400015245 xustar0030 mtime=1740764416.262369247 30 atime=1740764416.262369247 30 ctime=1740764416.262369247 elk-10.4.5/tests/test_023/elk.in0000644002504400250440000000123714760372400017772 0ustar00dewhurstdewhurst00000000000000 ! Time-dependent density functional theory (TDDFT) optical spectrum of lithium ! fluoride. tasks 0 120 121 125 320 500 test .true. spinorb .true. scissor 0.192 xctype 3 ! bootstrap kernel fxctype 210 lmaxi 2 swidth 0.01 gmaxrf 1.0 nempty 10 ngridk 8 8 8 wplot 50 100 0 0.0 1.5 avec 3.80402 3.80402 0.0 3.80402 0.0 3.80402 0.0 3.80402 3.80402 sppath '../../species/' atoms 2 : nspecies 'Li.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'F.in' 1 0.5 0.5 0.5 elk-10.4.5/tests/test_023/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.264369257 30 atime=1740764416.264369257 30 ctime=1740764416.264369257 elk-10.4.5/tests/test_023/TEST_910.OUT_0000644002504400250440000000531014760372400020563 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 87 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.103232654323 5 0.103232654323 6 -0.103232654323 7 0.206465308646 8 0.206465308646 9 -0.206465308646 10 0.309697962970 11 0.309697962970 12 -0.309697962970 13 0.412930617293 14 0.412930617293 15 -0.412930617293 16 0.206465308646 17 0.00000000000 18 0.00000000000 19 0.309697962970 20 0.103232654323 21 -0.103232654323 22 0.412930617293 23 0.206465308646 24 -0.206465308646 25 0.516163271616 26 0.309697962970 27 -0.309697962970 28 0.619395925939 29 0.412930617293 30 -0.412930617293 31 0.722628580263 32 0.516163271616 33 -0.516163271616 34 0.825861234586 35 0.619395925939 36 -0.619395925939 37 0.412930617293 38 0.00000000000 39 0.00000000000 40 0.516163271616 41 0.103232654323 42 -0.103232654323 43 0.619395925939 44 0.206465308646 45 -0.206465308646 46 0.722628580263 47 0.309697962970 48 -0.309697962970 49 0.825861234586 50 0.412930617293 51 -0.412930617293 52 0.619395925939 53 -0.277555756156E-16 54 0.277555756156E-16 55 0.722628580263 56 0.103232654323 57 -0.103232654323 58 0.825861234586 59 0.206465308646 60 -0.206465308646 61 0.825861234586 62 0.00000000000 63 0.00000000000 64 0.412930617293 65 0.206465308646 66 0.00000000000 67 0.516163271616 68 0.309697962970 69 -0.103232654323 70 0.619395925939 71 0.412930617293 72 -0.206465308646 73 0.619395925939 74 0.206465308646 75 0.277555756156E-16 76 0.722628580263 77 0.309697962970 78 -0.103232654323 79 0.825861234586 80 0.412930617293 81 -0.206465308646 82 0.825861234586 83 0.206465308646 84 0.00000000000 85 0.825861234586 86 0.412930617293 87 0.00000000000 elk-10.4.5/tests/test_023/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.265369263 30 atime=1740764416.265369263 30 ctime=1740764416.265369263 elk-10.4.5/tests/test_023/TEST_705.OUT_0000644002504400250440000000010114760372400020556 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_023/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.267369273 30 atime=1740764416.266369268 30 ctime=1740764416.267369273 elk-10.4.5/tests/test_023/TEST_900.OUT_0000644002504400250440000000007014760372400020560 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 3215 elk-10.4.5/tests/test_023/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.268369278 30 atime=1740764416.268369278 30 ctime=1740764416.268369278 elk-10.4.5/tests/test_023/TEST_500.OUT_0000644002504400250440000000013514760372400020556 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.192547358147E-05 elk-10.4.5/tests/test_023/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.270369289 30 atime=1740764416.270369289 30 ctime=1740764416.270369289 elk-10.4.5/tests/test_023/TEST_510.OUT_0000644002504400250440000000014514760372400020560 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.323125842965 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0.429202777965 187 0.00000000000 188 1.00147314858 189 0.429202777965 190 0.545019400590E-01 191 1.00147314858 192 0.429202777965 193 0.00000000000 194 0.00000000000 195 0.572270370619 196 0.545019400590E-01 197 0.00000000000 198 0.572270370619 199 0.00000000000 200 0.143067592655 201 0.572270370619 202 0.545019400590E-01 203 0.143067592655 204 0.572270370619 205 0.00000000000 206 0.286135185310 207 0.572270370619 208 0.545019400590E-01 209 0.286135185310 210 0.572270370619 211 0.00000000000 212 0.429202777965 213 0.572270370619 214 0.545019400590E-01 215 0.429202777965 216 0.572270370619 217 0.00000000000 218 0.572270370619 219 0.572270370619 220 0.545019400590E-01 221 0.572270370619 222 0.572270370619 223 0.00000000000 224 0.715337963274 225 0.572270370619 226 0.545019400590E-01 227 0.715337963274 228 0.572270370619 229 0.00000000000 230 0.858405555929 231 0.572270370619 232 0.545019400590E-01 233 0.858405555929 234 0.572270370619 235 0.00000000000 236 1.00147314858 237 0.572270370619 238 0.545019400590E-01 239 1.00147314858 240 0.572270370619 241 0.00000000000 242 0.00000000000 243 0.715337963274 244 0.545019400590E-01 245 0.00000000000 246 0.715337963274 247 0.00000000000 248 0.143067592655 249 0.715337963274 250 0.545019400590E-01 251 0.143067592655 252 0.715337963274 253 0.00000000000 254 0.286135185310 255 0.715337963274 256 0.545019400590E-01 257 0.286135185310 258 0.715337963274 259 0.00000000000 260 0.429202777965 261 0.715337963274 262 0.545019400590E-01 263 0.429202777965 264 0.715337963274 265 0.00000000000 266 0.572270370619 267 0.715337963274 268 0.545019400590E-01 269 0.572270370619 270 0.715337963274 271 0.00000000000 272 0.715337963274 273 0.715337963274 274 0.545019400590E-01 275 0.715337963274 276 0.715337963274 277 0.00000000000 278 0.858405555929 279 0.715337963274 280 0.545019400590E-01 281 0.858405555929 282 0.715337963274 283 0.00000000000 284 1.00147314858 285 0.715337963274 286 0.545019400590E-01 287 1.00147314858 288 0.715337963274 289 0.00000000000 290 0.00000000000 291 0.858405555929 292 0.545019400590E-01 293 0.00000000000 294 0.858405555929 295 0.00000000000 296 0.143067592655 297 0.858405555929 298 0.545019400590E-01 299 0.143067592655 300 0.858405555929 301 0.00000000000 302 0.286135185310 303 0.858405555929 304 0.545019400590E-01 305 0.286135185310 306 0.858405555929 307 0.00000000000 308 0.429202777965 309 0.858405555929 310 0.545019400590E-01 311 0.429202777965 312 0.858405555929 313 0.00000000000 314 0.572270370619 315 0.858405555929 316 0.545019400590E-01 317 0.572270370619 318 0.858405555929 319 0.00000000000 320 0.715337963274 321 0.858405555929 322 0.545019400590E-01 323 0.715337963274 324 0.858405555929 325 0.00000000000 326 0.858405555929 327 0.858405555929 328 0.545019400590E-01 329 0.858405555929 330 0.858405555929 331 0.00000000000 332 1.00147314858 333 0.858405555929 334 0.545019400590E-01 335 1.00147314858 336 0.858405555929 337 0.00000000000 338 0.00000000000 339 1.00147314858 340 0.545019400590E-01 341 0.00000000000 342 1.00147314858 343 0.00000000000 344 0.143067592655 345 1.00147314858 346 0.545019400590E-01 347 0.143067592655 348 1.00147314858 349 0.00000000000 350 0.286135185310 351 1.00147314858 352 0.545019400590E-01 353 0.286135185310 354 1.00147314858 355 0.00000000000 356 0.429202777965 357 1.00147314858 358 0.545019400590E-01 359 0.429202777965 360 1.00147314858 361 0.00000000000 362 0.572270370619 363 1.00147314858 364 0.545019400590E-01 365 0.572270370619 366 1.00147314858 367 0.00000000000 368 0.715337963274 369 1.00147314858 370 0.545019400590E-01 371 0.715337963274 372 1.00147314858 373 0.00000000000 374 0.858405555929 375 1.00147314858 376 0.545019400590E-01 377 0.858405555929 378 1.00147314858 379 0.00000000000 380 1.00147314858 381 1.00147314858 382 0.545019400590E-01 383 1.00147314858 384 1.00147314858 elk-10.4.5/tests/test_029/PaxHeaders/elk.in0000644000000000000000000000013214760372400015253 xustar0030 mtime=1740764416.285369367 30 atime=1740764416.285369367 30 ctime=1740764416.285369367 elk-10.4.5/tests/test_029/elk.in0000644002504400250440000000073414760372400020001 0ustar00dewhurstdewhurst00000000000000 ! Ultra long-range non-collinear calculation of bcc-Cr. tasks 0 700 500 test .true. maxscl 3 mixtype 1 ngridk 1 8 8 nempty 8 rndbfcu 1.0 spinorb .true. cmagz .true. avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale 5.4897 avecu 21.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scaleu 5.4897 ngridq 3 1 1 sppath '../../species/' atoms 1 'Cr.in' 2 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 elk-10.4.5/tests/test_029/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.287369377 30 atime=1740764416.287369377 30 ctime=1740764416.287369377 elk-10.4.5/tests/test_029/TEST_510.OUT_0000644002504400250440000000014514760372400020566 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.469512532223E-03 elk-10.4.5/tests/test_029/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.288369382 30 atime=1740764416.288369382 30 ctime=1740764416.288369382 elk-10.4.5/tests/test_029/TEST_500.OUT_0000644002504400250440000000013514760372400020564 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 207.657510095 elk-10.4.5/tests/test_029/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016052 xustar0030 mtime=1740764416.290369392 30 atime=1740764416.290369392 30 ctime=1740764416.290369392 elk-10.4.5/tests/test_029/TEST_705.OUT_0000644002504400250440000000010114760372400020564 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 96 elk-10.4.5/tests/test_029/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.292369403 30 atime=1740764416.291369398 30 ctime=1740764416.292369403 elk-10.4.5/tests/test_029/TEST_900.OUT_0000644002504400250440000000007014760372400020566 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 4801 elk-10.4.5/tests/test_029/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.293369408 30 atime=1740764416.293369408 30 ctime=1740764416.293369408 elk-10.4.5/tests/test_029/TEST_450.OUT_0000644002504400250440000000014014760372400020564 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.481670586269E-25 elk-10.4.5/tests/test_029/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.294369413 30 atime=1740764416.294369413 30 ctime=1740764416.294369413 elk-10.4.5/tests/test_029/TEST_400.OUT_0000644002504400250440000000014114760372400020560 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 48.0028171261 elk-10.4.5/tests/test_029/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.296369424 30 atime=1740764416.295369418 30 ctime=1740764416.296369424 elk-10.4.5/tests/test_029/TEST_000.OUT_0000644002504400250440000000012614760372400020557 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -2094.94454058 elk-10.4.5/tests/test_029/PaxHeaders/TEST_730.OUT_0000644000000000000000000000013214760372400016050 xustar0030 mtime=1740764416.297369429 30 atime=1740764416.297369429 30 ctime=1740764416.297369429 elk-10.4.5/tests/test_029/TEST_730.OUT_0000644002504400250440000000037314760372400020575 0ustar00dewhurstdewhurst00000000000000'ULR muffin-tin charges' 2 6 0.500000000000E-04 1 22.8978038747 2 22.8975955518 3 22.8967338497 4 22.8969174215 5 22.8978283313 6 22.8984112622 elk-10.4.5/tests/test_029/PaxHeaders/TEST_770.OUT_0000644000000000000000000000013214760372400016054 xustar0030 mtime=1740764416.299369439 30 atime=1740764416.298369434 30 ctime=1740764416.299369439 elk-10.4.5/tests/test_029/TEST_770.OUT_0000644002504400250440000000037314760372400020601 0ustar00dewhurstdewhurst00000000000000'ULR muffin-tin moments' 2 6 0.200000000000E-01 1 0.499341367672E-02 2 0.742431247504E-02 3 0.433991302415E-01 4 -0.949206731877E-02 5 -0.947469416849E-02 6 0.210023834576E-01 elk-10.4.5/tests/PaxHeaders/test_0250000644000000000000000000000013214760372400014067 xustar0030 mtime=1740764416.314369517 30 atime=1740764416.299369439 30 ctime=1740764416.314369517 elk-10.4.5/tests/test_025/0000755002504400250440000000000014760372400016666 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_025/PaxHeaders/TEST_910.OUT_0000644000000000000000000000012714760372400016050 xustar0029 mtime=1740764416.30136945 29 atime=1740764416.30136945 29 ctime=1740764416.30136945 elk-10.4.5/tests/test_025/TEST_910.OUT_0000644002504400250440000001622514760372400020574 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 234 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.117405848391 5 0.117405848391 6 -0.117405848391 7 0.234811696782 8 0.234811696782 9 -0.234811696782 10 0.352217545173 11 0.352217545173 12 -0.352217545173 13 0.469623393565 14 0.469623393565 15 -0.469623393565 16 0.234811696782 17 0.00000000000 18 0.00000000000 19 0.352217545173 20 0.117405848391 21 -0.117405848391 22 0.469623393565 23 0.234811696782 24 -0.234811696782 25 0.587029241956 26 0.352217545173 27 -0.352217545173 28 0.704435090347 29 0.469623393565 30 -0.469623393565 31 0.821840938738 32 0.587029241956 33 -0.587029241956 34 0.939246787129 35 0.704435090347 36 -0.704435090347 37 0.352217545173 38 -0.117405848391 39 0.117405848391 40 0.469623393565 41 0.00000000000 42 0.00000000000 43 0.587029241956 44 0.117405848391 45 -0.117405848391 46 0.704435090347 47 0.234811696782 48 -0.234811696782 49 0.821840938738 50 0.352217545173 51 -0.352217545173 52 0.939246787129 53 0.469623393565 54 -0.469623393565 55 1.05665263552 56 0.587029241956 57 -0.587029241956 58 0.469623393565 59 -0.234811696782 60 0.234811696782 61 0.587029241956 62 -0.117405848391 63 0.117405848391 64 0.704435090347 65 -0.277555756156E-16 66 0.277555756156E-16 67 0.821840938738 68 0.117405848391 69 -0.117405848391 70 0.939246787129 71 0.234811696782 72 -0.234811696782 73 1.05665263552 74 0.352217545173 75 -0.352217545173 76 1.17405848391 77 0.469623393565 78 -0.469623393565 79 0.587029241956 80 -0.352217545173 81 0.352217545173 82 0.704435090347 83 -0.234811696782 84 0.234811696782 85 0.821840938738 86 -0.117405848391 87 0.117405848391 88 0.939246787129 89 0.00000000000 90 0.00000000000 91 0.00000000000 92 0.00000000000 93 0.234811696782 94 0.234811696782 95 0.234811696782 96 0.00000000000 97 0.352217545173 98 0.352217545173 99 -0.117405848391 100 0.469623393565 101 0.469623393565 102 -0.234811696782 103 0.587029241956 104 0.587029241956 105 -0.352217545173 106 0.704435090347 107 0.704435090347 108 -0.469623393565 109 0.821840938738 110 0.821840938738 111 -0.587029241956 112 0.469623393565 113 0.234811696782 114 0.00000000000 115 0.587029241956 116 0.352217545173 117 -0.117405848391 118 0.704435090347 119 0.469623393565 120 -0.234811696782 121 0.821840938738 122 0.587029241956 123 -0.352217545173 124 0.939246787129 125 0.704435090347 126 -0.469623393565 127 0.469623393565 128 -0.277555756156E-16 129 0.234811696782 130 0.704435090347 131 0.234811696782 132 0.277555756156E-16 133 0.821840938738 134 0.352217545173 135 -0.117405848391 136 0.939246787129 137 0.469623393565 138 -0.234811696782 139 1.05665263552 140 0.587029241956 141 -0.352217545173 142 0.587029241956 143 -0.117405848391 144 0.352217545173 145 0.704435090347 146 0.00000000000 147 0.234811696782 148 0.939246787129 149 0.234811696782 150 0.00000000000 151 1.05665263552 152 0.352217545173 153 -0.117405848391 154 1.17405848391 155 0.469623393565 156 -0.234811696782 157 0.704435090347 158 -0.234811696782 159 0.469623393565 160 0.821840938738 161 -0.117405848391 162 0.352217545173 163 0.939246787129 164 0.277555756156E-16 165 0.234811696782 166 1.17405848391 167 0.234811696782 168 -0.277555756156E-16 169 1.29146433230 170 0.352217545173 171 -0.117405848391 172 0.821840938738 173 -0.352217545173 174 0.587029241956 175 0.939246787129 176 -0.234811696782 177 0.469623393565 178 1.05665263552 179 -0.117405848391 180 0.352217545173 181 1.40887018069 182 0.234811696782 183 0.555111512313E-16 184 0.00000000000 185 0.00000000000 186 0.469623393565 187 0.469623393565 188 0.469623393565 189 0.00000000000 190 0.587029241956 191 0.587029241956 192 -0.117405848391 193 0.704435090347 194 0.704435090347 195 -0.234811696782 196 0.821840938738 197 0.821840938738 198 -0.352217545173 199 0.704435090347 200 0.469623393565 201 0.277555756156E-16 202 0.821840938738 203 0.587029241956 204 -0.117405848391 205 0.939246787129 206 0.704435090347 207 -0.234811696782 208 0.939246787129 209 0.469623393565 210 0.00000000000 211 1.05665263552 212 0.587029241956 213 -0.117405848391 214 1.17405848391 215 0.469623393565 216 -0.277555756156E-16 217 0.939246787129 218 -0.555111512313E-16 219 0.469623393565 220 0.277555756156E-16 221 -0.277555756156E-16 222 0.704435090347 223 0.704435090347 224 0.704435090347 225 0.277555756156E-16 226 0.821840938738 227 0.821840938738 228 -0.117405848391 229 0.939246787129 230 0.704435090347 231 -0.277555756156E-16 232 0.00000000000 233 0.00000000000 234 0.939246787129 elk-10.4.5/tests/test_025/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013014760372400016044 xustar0029 mtime=1740764416.30336946 30 atime=1740764416.302369455 29 ctime=1740764416.30336946 elk-10.4.5/tests/test_025/TEST_705.OUT_0000644002504400250440000000010114760372400020560 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 8 elk-10.4.5/tests/test_025/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.304369465 30 atime=1740764416.304369465 30 ctime=1740764416.304369465 elk-10.4.5/tests/test_025/TEST_900.OUT_0000644002504400250440000000007014760372400020562 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2133 elk-10.4.5/tests/test_025/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013114760372400016036 xustar0030 mtime=1740764416.306369476 29 atime=1740764416.30536947 30 ctime=1740764416.306369476 elk-10.4.5/tests/test_025/TEST_500.OUT_0000644002504400250440000000013514760372400020560 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 54.5619544198 elk-10.4.5/tests/test_025/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.307369481 30 atime=1740764416.307369481 30 ctime=1740764416.307369481 elk-10.4.5/tests/test_025/TEST_510.OUT_0000644002504400250440000000014514760372400020562 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.762033126646E-03 elk-10.4.5/tests/test_025/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.309369491 30 atime=1740764416.308369486 30 ctime=1740764416.309369491 elk-10.4.5/tests/test_025/TEST_400.OUT_0000644002504400250440000000014114760372400020554 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 26.9957183181 elk-10.4.5/tests/test_025/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.310369496 30 atime=1740764416.310369496 30 ctime=1740764416.310369496 elk-10.4.5/tests/test_025/TEST_450.OUT_0000644002504400250440000000014014760372400020560 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 1.69601886368 elk-10.4.5/tests/test_025/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.311369502 30 atime=1740764416.311369502 30 ctime=1740764416.311369502 elk-10.4.5/tests/test_025/TEST_000.OUT_0000644002504400250440000000012614760372400020553 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1391.14530870 elk-10.4.5/tests/test_025/PaxHeaders/TEST_110.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.313369512 30 atime=1740764416.313369512 30 ctime=1740764416.313369512 elk-10.4.5/tests/test_025/TEST_110.OUT_0000644002504400250440000000022714760372400020557 0ustar00dewhurstdewhurst00000000000000'hyperfine field' 2 3 0.100000000000E-03 1 -0.382019699518E-20 2 0.313898214383E-20 3 0.103262732605E-03 elk-10.4.5/tests/test_025/PaxHeaders/elk.in0000644000000000000000000000013214760372400015247 xustar0030 mtime=1740764416.314369517 30 atime=1740764416.314369517 30 ctime=1740764416.314369517 elk-10.4.5/tests/test_025/elk.in0000644002504400250440000000111014760372400017762 0ustar00dewhurstdewhurst00000000000000 ! Mossbauer hyperfine field for fcc Co including spin and orbital dipole terms. tasks 0 110 500 test .true. tbdip .true. tjr .true. spinorb .true. spincore .true. lorbcnd .true. bfieldc 0.0 0.0 0.01 nempty 10 ! large number of k-points required ngridk 8 8 8 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.3448 sppath '../../species/' atoms 1 : nspecies 'Co.in' : spfname 1 : natoms; atposl, bfcmt below 0.0 0.0 0.0 elk-10.4.5/tests/PaxHeaders/test_0020000644000000000000000000000013214760372400014062 xustar0030 mtime=1740764416.329369595 30 atime=1740764416.315369522 30 ctime=1740764416.329369595 elk-10.4.5/tests/test_002/0000755002504400250440000000000014760372400016661 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_002/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.317369533 30 atime=1740764416.317369533 30 ctime=1740764416.317369533 elk-10.4.5/tests/test_002/TEST_400.OUT_0000644002504400250440000000014114760372400020547 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 25.9972160121 elk-10.4.5/tests/test_002/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.318369538 30 atime=1740764416.318369538 30 ctime=1740764416.318369538 elk-10.4.5/tests/test_002/TEST_450.OUT_0000644002504400250440000000014014760372400020553 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 2.73307850655 elk-10.4.5/tests/test_002/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.320369548 30 atime=1740764416.320369548 30 ctime=1740764416.320369548 elk-10.4.5/tests/test_002/TEST_900.OUT_0000644002504400250440000000007014760372400020555 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2315 elk-10.4.5/tests/test_002/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.321369553 30 atime=1740764416.321369553 30 ctime=1740764416.321369553 elk-10.4.5/tests/test_002/TEST_705.OUT_0000644002504400250440000000010114760372400020553 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_002/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.323369564 30 atime=1740764416.323369564 30 ctime=1740764416.323369564 elk-10.4.5/tests/test_002/TEST_910.OUT_0000644002504400250440000000144714760372400020567 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.290028863884 5 0.290028863884 6 -0.652074116947E-17 7 0.580057727768 8 0.580057727768 9 -0.130414823389E-16 10 0.580057727768 11 0.290028863884 12 0.290028863884 13 0.580057727768 14 0.580057727768 15 0.580057727768 16 1.16011545554 17 1.16011545554 18 0.580057727768 19 1.16011545554 20 0.870086591652 21 0.870086591652 22 1.16011545554 23 1.16011545554 24 1.16011545554 elk-10.4.5/tests/test_002/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.325369574 30 atime=1740764416.324369569 30 ctime=1740764416.325369574 elk-10.4.5/tests/test_002/TEST_500.OUT_0000644002504400250440000000013514760372400020553 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 26.7580916812 elk-10.4.5/tests/test_002/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.326369579 30 atime=1740764416.326369579 30 ctime=1740764416.326369579 elk-10.4.5/tests/test_002/TEST_510.OUT_0000644002504400250440000000014514760372400020555 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.435372735325E-02 elk-10.4.5/tests/test_002/PaxHeaders/elk.in0000644000000000000000000000013014760372400015240 xustar0029 mtime=1740764416.32836959 30 atime=1740764416.327369585 29 ctime=1740764416.32836959 elk-10.4.5/tests/test_002/elk.in0000644002504400250440000000064214760372400017766 0ustar00dewhurstdewhurst00000000000000 tasks 0 500 test .true. maxscl 5 rgkmax 6.5 spinpol .true. bfieldc 0.0 0.0 0.5 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 2.708 sppath '../../species/' atoms 1 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 elk-10.4.5/tests/test_002/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016025 xustar0030 mtime=1740764416.329369595 30 atime=1740764416.329369595 30 ctime=1740764416.329369595 elk-10.4.5/tests/test_002/TEST_000.OUT_0000644002504400250440000000012614760372400020546 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1270.54587554 elk-10.4.5/tests/PaxHeaders/test_0060000644000000000000000000000012614760372400014071 xustar0029 mtime=1740764416.35336972 28 atime=1740764416.3303696 29 ctime=1740764416.35336972 elk-10.4.5/tests/test_006/0000755002504400250440000000000014760372400016665 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_006/PaxHeaders/elk.in0000644000000000000000000000013214760372400015246 xustar0030 mtime=1740764416.332369611 30 atime=1740764416.332369611 30 ctime=1740764416.332369611 elk-10.4.5/tests/test_006/elk.in0000644002504400250440000000143414760372400017772 0ustar00dewhurstdewhurst00000000000000 ! GaAs using the Perdew-Burke-Ernzerhof GGA functional and spin-orbit coupling. tasks 0 10 25 120 121 125 180 185 186 187 500 test .true. bsefull .true. swidth 0.01 optcomp 1 2 2 wplot 50 100 4 0.0 0.5 rgkmax 6.0 xctype 20 mixtype 1 epspot 1.e-6 spinorb .true. avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms 0.00 0.00 0.00 0.0 0.0 0.0 : atposl, bfcmt 'As.in' : spfname 1 : natoms 0.25 0.25 0.25 0.0 0.0 0.0 : atposl, bfcmt ngridk 4 4 4 vkloff 0.25 0.5 0.625 elk-10.4.5/tests/test_006/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.334369621 30 atime=1740764416.333369616 30 ctime=1740764416.334369621 elk-10.4.5/tests/test_006/TEST_705.OUT_0000644002504400250440000000010114760372400020557 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests/test_006/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.335369626 30 atime=1740764416.335369626 30 ctime=1740764416.335369626 elk-10.4.5/tests/test_006/TEST_900.OUT_0000644002504400250440000000007014760372400020561 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 8873 elk-10.4.5/tests/test_006/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.337369636 30 atime=1740764416.336369631 30 ctime=1740764416.337369636 elk-10.4.5/tests/test_006/TEST_910.OUT_0000644002504400250440000001357714760372400020602 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 192 0.100000000000E-07 1 0.183727464068E-01 2 0.551182392204E-01 3 0.128609224848 4 0.165354717661 5 0.202100210475 6 -0.183727464068E-01 7 0.312336688915 8 0.349082181729 9 -0.165354717661 10 0.459318660170 11 0.496064152983 12 -0.312336688915 13 0.165354717661 14 -0.918637320339E-01 15 0.275591196102 16 0.312336688915 17 0.551182392204E-01 18 0.128609224848 19 0.459318660170 20 0.202100210475 21 -0.183727464068E-01 22 0.606300631424 23 0.349082181729 24 -0.165354717661 25 0.312336688915 26 -0.238845703288 27 0.422573167356 28 0.459318660170 29 -0.918637320339E-01 30 0.275591196102 31 0.606300631424 32 0.551182392204E-01 33 0.128609224848 34 0.753282602678 35 0.202100210475 36 -0.183727464068E-01 37 0.459318660170 38 -0.385827674543 39 0.569555138610 40 0.606300631424 41 -0.238845703288 42 0.422573167356 43 0.753282602678 44 -0.918637320339E-01 45 0.275591196102 46 0.900264573933 47 0.551182392204E-01 48 0.128609224848 49 -0.128609224848 50 0.202100210475 51 0.275591196102 52 0.183727464068E-01 53 0.349082181729 54 0.128609224848 55 0.165354717661 56 0.496064152983 57 -0.183727464068E-01 58 0.312336688915 59 0.643046124238 60 -0.165354717661 61 0.183727464068E-01 62 0.551182392204E-01 63 0.422573167356 64 0.165354717661 65 0.202100210475 66 0.275591196102 67 0.312336688915 68 0.349082181729 69 0.128609224848 70 0.459318660170 71 0.496064152983 72 -0.183727464068E-01 73 0.165354717661 74 -0.918637320339E-01 75 0.569555138610 76 0.312336688915 77 0.551182392204E-01 78 0.422573167356 79 0.459318660170 80 0.202100210475 81 0.275591196102 82 0.606300631424 83 0.349082181729 84 0.128609224848 85 0.312336688915 86 -0.238845703288 87 0.716537109865 88 0.459318660170 89 -0.918637320339E-01 90 0.569555138610 91 0.606300631424 92 0.551182392204E-01 93 0.422573167356 94 0.753282602678 95 0.202100210475 96 0.275591196102 97 -0.275591196102 98 0.349082181729 99 0.422573167356 100 -0.128609224848 101 0.496064152983 102 0.275591196102 103 0.183727464068E-01 104 0.643046124238 105 0.128609224848 106 0.165354717661 107 0.790028095492 108 -0.183727464068E-01 109 -0.128609224848 110 0.202100210475 111 0.569555138610 112 0.183727464068E-01 113 0.349082181729 114 0.422573167356 115 0.165354717661 116 0.496064152983 117 0.275591196102 118 0.312336688915 119 0.643046124238 120 0.128609224848 121 0.183727464068E-01 122 0.551182392204E-01 123 0.716537109865 124 0.165354717661 125 0.202100210475 126 0.569555138610 127 0.312336688915 128 0.349082181729 129 0.422573167356 130 0.459318660170 131 0.496064152983 132 0.275591196102 133 0.165354717661 134 -0.918637320339E-01 135 0.863519081119 136 0.312336688915 137 0.551182392204E-01 138 0.716537109865 139 0.459318660170 140 0.202100210475 141 0.569555138610 142 0.606300631424 143 0.349082181729 144 0.422573167356 145 -0.422573167356 146 0.496064152983 147 0.569555138610 148 -0.275591196102 149 0.643046124238 150 0.422573167356 151 -0.128609224848 152 0.790028095492 153 0.275591196102 154 0.183727464068E-01 155 0.937010066746 156 0.128609224848 157 -0.275591196102 158 0.349082181729 159 0.716537109865 160 -0.128609224848 161 0.496064152983 162 0.569555138610 163 0.183727464068E-01 164 0.643046124238 165 0.422573167356 166 0.165354717661 167 0.790028095492 168 0.275591196102 169 -0.128609224848 170 0.202100210475 171 0.863519081119 172 0.183727464068E-01 173 0.349082181729 174 0.716537109865 175 0.165354717661 176 0.496064152983 177 0.569555138610 178 0.312336688915 179 0.643046124238 180 0.422573167356 181 0.183727464068E-01 182 0.551182392204E-01 183 1.01050105237 184 0.165354717661 185 0.202100210475 186 0.863519081119 187 0.312336688915 188 0.349082181729 189 0.716537109865 190 0.459318660170 191 0.496064152983 192 0.569555138610 elk-10.4.5/tests/test_006/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.338369642 30 atime=1740764416.338369642 30 ctime=1740764416.338369642 elk-10.4.5/tests/test_006/TEST_500.OUT_0000644002504400250440000000013514760372400020557 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 1.09529457376 elk-10.4.5/tests/test_006/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.340369652 30 atime=1740764416.339369647 30 ctime=1740764416.340369652 elk-10.4.5/tests/test_006/TEST_510.OUT_0000644002504400250440000000014514760372400020561 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.687763727531E-01 elk-10.4.5/tests/test_006/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.341369657 30 atime=1740764416.341369657 30 ctime=1740764416.341369657 elk-10.4.5/tests/test_006/TEST_400.OUT_0000644002504400250440000000014114760372400020553 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 63.9851369308 elk-10.4.5/tests/test_006/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.343369668 30 atime=1740764416.342369663 30 ctime=1740764416.343369668 elk-10.4.5/tests/test_006/TEST_450.OUT_0000644002504400250440000000014014760372400020557 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.330214627253E-20 elk-10.4.5/tests/test_006/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.344369673 30 atime=1740764416.344369673 30 ctime=1740764416.344369673 elk-10.4.5/tests/test_006/TEST_000.OUT_0000644002504400250440000000012614760372400020552 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -4205.21477462 elk-10.4.5/tests/test_006/PaxHeaders/TEST_010.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.346369683 30 atime=1740764416.345369678 30 ctime=1740764416.346369683 elk-10.4.5/tests/test_006/TEST_010.OUT_0000644002504400250440000000612014760372400020553 0ustar00dewhurstdewhurst00000000000000'total DOS' 2 100 0.200000000000E-01 1 0.00000000000 2 0.295450017741E-01 3 0.226565342020 4 0.966057045519 5 2.67827304408 6 5.38261363468 7 8.20551681564 8 9.91935270836 9 9.98088686809 10 9.27037294248 11 9.10009487661 12 9.88024098379 13 10.6190159886 14 10.2367203216 15 8.73583098452 16 7.27874571168 17 6.88916939805 18 7.59996908015 19 8.59699534459 20 9.10137265331 21 8.94692646928 22 8.42941881791 23 7.95513980072 24 7.71215073001 25 7.69127272757 26 7.71598517895 27 7.67288214950 28 7.65959584391 29 8.05092625379 30 9.09218501765 31 10.5238016061 32 11.5267509294 33 11.4396312991 34 10.4106020484 35 9.39858373119 36 9.31321885797 37 10.2486281936 38 11.5005708409 39 12.2475114195 40 12.1687446809 41 11.5044894574 42 10.7310009881 43 10.2616600366 44 10.3013037188 45 10.8489029295 46 11.6665685927 47 12.4178420577 48 12.8223230106 49 12.8337296956 50 12.5972792787 51 0.00000000000 52 0.296015844673E-01 53 0.228008213666 54 0.971834296652 55 2.68956253605 56 5.39523198195 57 8.20866378992 58 9.90798876345 59 9.95934205638 60 9.25351595140 61 9.09495715227 62 9.88563260890 63 10.6256157742 64 10.2398057118 65 8.73460015302 66 7.27665250221 67 6.89098774432 68 7.61069407594 69 8.61753582948 70 9.12590621721 71 8.96463654235 72 8.42965947027 73 7.93460943286 74 7.67486466005 75 7.65291544284 76 7.68971621680 77 7.66756065338 78 7.66751754948 79 8.06532509880 80 9.10751987262 81 10.5410296279 82 11.5426718357 83 11.4502354291 84 10.4155268614 85 9.40173601915 86 9.31806078466 87 10.2537046524 88 11.5023051746 89 12.2441876259 90 12.1614111975 91 11.4965739958 92 10.7249885514 93 10.2591039334 94 10.3011184219 95 10.8499984253 96 11.6685346936 97 12.4217800407 98 12.8287331954 99 12.8416475330 100 12.6052806957 elk-10.4.5/tests/test_006/PaxHeaders/TEST_025.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.347369688 30 atime=1740764416.347369688 30 ctime=1740764416.347369688 elk-10.4.5/tests/test_006/TEST_025.OUT_0000644002504400250440000000022614760372400020562 0ustar00dewhurstdewhurst00000000000000'effective mass' 2 3 0.100000000000E-04 1 0.710001224651 2 0.710004874811 3 0.710011062323 elk-10.4.5/tests/test_006/PaxHeaders/TEST_121.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.349369699 30 atime=1740764416.348369694 30 ctime=1740764416.349369699 elk-10.4.5/tests/test_006/TEST_121.OUT_0000644002504400250440000000523114760372400020560 0ustar00dewhurstdewhurst00000000000000'optical conductivity' 3 50 0.100000000000E-01 1 -0.902233464096E-03 0.00000000000 2 -0.967975814310E-03 0.106030305155E-02 3 -0.100688233121E-02 0.213867244592E-02 4 -0.113835812756E-02 0.353100069812E-02 5 -0.159698941863E-02 0.517723713186E-02 6 -0.240448889987E-02 0.722347246158E-02 7 -0.409799883931E-02 0.100623323766E-01 8 -0.849781238603E-02 0.137884546668E-01 9 -0.194191887553E-01 0.126940511828E-01 10 -0.187646961990E-01 0.253473297736E-02 11 -0.216463454632E-01 0.422742789101E-02 12 -0.268973228046E-01 -0.654854652543E-02 13 -0.126300873916E-01 -0.137650642178E-01 14 -0.480027161179E-02 -0.384643525778E-02 15 -0.250995606543E-01 0.805141338623E-02 16 -0.378720139292E-01 -0.155240023772E-01 17 -0.251932507872E-01 -0.418800881125E-01 18 0.117378434592E-01 -0.397752536307E-01 19 0.150595342317E-01 -0.152983882154E-01 20 0.689142840368E-02 -0.586875924376E-02 21 -0.620322584203E-05 -0.637835406073E-02 22 0.313300662268E-04 -0.129342544729E-01 23 0.434876676339E-02 -0.129744034935E-01 24 0.850414719645E-02 -0.106198678033E-01 25 0.101196991237E-01 -0.557412171432E-02 26 0.890910272790E-02 -0.103307721709E-02 27 0.498790657721E-02 0.875186011437E-03 28 0.279969530581E-02 -0.572202126908E-03 29 0.536308462676E-02 0.106213786420E-02 30 0.990072122524E-03 0.379837617320E-02 31 -0.214491610357E-03 0.214438560939E-02 32 -0.192234271361E-02 0.460572340056E-02 33 -0.703228106635E-02 0.120111132819E-02 34 -0.670171698126E-02 -0.243901755652E-02 35 -0.544355436693E-02 -0.488148728820E-02 36 -0.332429839549E-02 -0.721564600673E-02 37 0.222925301620E-04 -0.607873277911E-02 38 0.128956621343E-03 -0.449563536898E-02 39 0.795656403259E-03 -0.449043322221E-02 40 0.116790876857E-02 -0.277046526191E-02 41 -0.292580934590E-03 -0.210018957202E-02 42 -0.694013807110E-03 -0.352539726608E-02 43 0.358510565665E-03 -0.351854648613E-02 44 0.755497903379E-03 -0.294286998739E-02 45 0.701142306312E-03 -0.274810578841E-02 46 0.878315844255E-03 -0.192340134262E-02 47 0.275125061451E-03 -0.171407536594E-02 48 -0.108961530403E-03 -0.205715559042E-02 49 0.421599670480E-03 -0.204825525089E-02 50 0.301004760123E-04 -0.159646097990E-02 elk-10.4.5/tests/test_006/PaxHeaders/TEST_125.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.350369704 30 atime=1740764416.350369704 30 ctime=1740764416.350369704 elk-10.4.5/tests/test_006/TEST_125.OUT_0000644002504400250440000000523614760372400020571 0ustar00dewhurstdewhurst00000000000000'non-linear susceptibility' 3 50 0.100000000000E-01 1 105.346243166 -0.104310396997E-13 2 63.9071681621 -58.5961484035 3 23.2248267219 -48.3041932585 4 13.8309363780 -36.7644333706 5 11.0842332497 -36.9847130905 6 -8.20816026428 -36.3119731412 7 -14.2335267951 -17.9061650007 8 -6.85355923426 -5.22601703335 9 5.64995683064 -9.43454215719 10 -5.33739535122 -17.4629715957 11 -8.76344198323 -6.67390110138 12 -6.35751577212 0.218915321680 13 3.55087891056 0.192372799810 14 3.76401287392 -3.87369628100 15 2.48031930493 -6.87478506513 16 0.430650894765 -4.26807219899 17 2.75611095875 -4.23133332637 18 2.76889076831 -6.73368429175 19 -0.324906347461 -7.02223413195 20 -0.767531639903 -4.40773733536 21 0.288990861291E-01 -3.99907528094 22 0.344997811605 -3.91901784079 23 0.391908524830 -3.81374218115 24 0.560571587585 -3.80749220643 25 0.402866324838 -4.03924210526 26 -0.172232700393E-01 -3.69512481890 27 0.437900636967E-01 -3.31556764871 28 0.233253830486 -3.22802658257 29 0.194936559947 -3.22325541952 30 0.129691934324 -3.11778415420 31 0.864122094663E-01 -2.98772657434 32 0.817713694152E-01 -2.84893658904 33 0.112730905141 -2.75077743191 34 0.142522400477 -2.68823995529 35 0.102968678619 -2.63740282161 36 0.922267657281E-01 -2.54259935058 37 0.107784692355 -2.46293671830 38 0.113136438636 -2.42729589832 39 0.848103605859E-01 -2.36296496920 40 0.878334618739E-01 -2.30019000434 41 0.735289015209E-01 -2.24940332069 42 0.677420119620E-01 -2.18533609755 43 0.704445313169E-01 -2.13160390698 44 0.703249213887E-01 -2.08444794505 45 0.656113289463E-01 -2.04375705512 46 0.578886629925E-01 -1.99596602943 47 0.572499825878E-01 -1.95050017441 48 0.543077739645E-01 -1.90932350554 49 0.531770475354E-01 -1.86786267623 50 0.547169477260E-01 -1.83069148535 elk-10.4.5/tests/test_006/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.352369714 30 atime=1740764416.351369709 30 ctime=1740764416.352369714 elk-10.4.5/tests/test_006/TEST_700.OUT_0000644002504400250440000000061514760372400020564 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 10 0.100000000000E-07 1 1712.43342568 2 221.982051261 3 50.3781715177 4 221.982051260 5 155.992040644 6 54.3472682978 7 78.7344360286 8 36.9525587541 9 54.3472682979 10 29.0461395875 elk-10.4.5/tests/test_006/PaxHeaders/TEST_187.OUT_0000644000000000000000000000012714760372400016055 xustar0029 mtime=1740764416.35336972 29 atime=1740764416.35336972 29 ctime=1740764416.35336972 elk-10.4.5/tests/test_006/TEST_187.OUT_0000644002504400250440000000523514760372400020600 0ustar00dewhurstdewhurst00000000000000'BSE optical conductivity' 3 50 0.100000000000E-02 1 0.603848512722E-02 0.00000000000 2 -0.259515021526E-02 0.00000000000 3 -0.433053992647E-02 0.00000000000 4 -0.543964989481E-03 0.00000000000 5 0.815709154535E-02 0.00000000000 6 -0.231358165742E-02 0.00000000000 7 0.396806677433E-02 0.00000000000 8 0.219545501575E-03 0.00000000000 9 0.400605451052E-02 0.00000000000 10 0.619764032564E-02 -0.598139541861E-02 11 -0.267897916085E-02 0.152560534144E-02 12 -0.439565010103E-02 0.445133801148E-04 13 -0.611589490796E-03 0.155733049403E-02 14 0.840990745434E-02 -0.806556858318E-02 15 -0.236206145329E-02 0.101655438375E-02 16 0.403043943163E-02 0.317236153432E-03 17 0.187287476159E-03 0.104801929155E-02 18 0.407858085796E-02 -0.398059278600E-02 19 0.671179639187E-02 -0.122663847054E-01 20 -0.295628021733E-02 0.319277422571E-02 21 -0.459935038826E-02 0.699057483476E-04 22 -0.840485328970E-03 0.325420056077E-02 23 0.923427695638E-02 -0.166099771105E-01 24 -0.251885283003E-02 0.211049708081E-02 25 0.422765686415E-02 0.659911273976E-03 26 0.786751300944E-04 0.217064985492E-02 27 0.430782755236E-02 -0.810175382817E-02 28 0.771367968697E-02 -0.192210692145E-01 29 -0.352465178901E-02 0.518670221048E-02 30 -0.496873812168E-02 0.460046987153E-04 31 -0.132979884635E-02 0.526935146385E-02 32 0.108718748255E-01 -0.262225887081E-01 33 -0.282547288081E-02 0.338104811526E-02 34 0.459443305071E-02 0.106237567069E-02 35 -0.150265121124E-03 0.345935721666E-02 36 0.473421975161E-02 -0.125249384884E-01 37 0.952990058320E-02 -0.273632051720E-01 38 -0.464543362793E-02 0.780390411380E-02 39 -0.555496418886E-02 -0.902248863255E-04 40 -0.234714135438E-02 0.787661061353E-02 41 0.139319853161E-01 -0.377638459968E-01 42 -0.338655602594E-02 0.498466982527E-02 43 0.520725714303E-02 0.158585407944E-02 44 -0.611992585285E-03 0.504433569166E-02 45 0.544901019844E-02 -0.174608868917E-01 46 0.130160738173E-01 -0.374967388341E-01 47 -0.708772743001E-02 0.115579362020E-01 48 -0.643140521434E-02 -0.494882418833E-03 49 -0.467741906525E-02 0.115060522192E-01 50 0.200594128691E-01 -0.526083707860E-01 elk-10.4.5/tests/PaxHeaders/test_0100000644000000000000000000000013214760372400014061 xustar0030 mtime=1740764416.365369782 30 atime=1740764416.354369725 30 ctime=1740764416.365369782 elk-10.4.5/tests/test_010/0000755002504400250440000000000014760372400016660 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_010/PaxHeaders/elk.in0000644000000000000000000000013114760372400015240 xustar0030 mtime=1740764416.356369735 29 atime=1740764416.35536973 30 ctime=1740764416.356369735 elk-10.4.5/tests/test_010/elk.in0000644002504400250440000000103614760372400017763 0ustar00dewhurstdewhurst00000000000000 ! Water molecule in a box. tasks 0 500 test .true. xctype 2 tefvit .true. maxscl 2 molecule .true. avec 5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0 rgkmax 7.0 gmaxvr 14.0 sppath '../../species/' atoms 2 : nspecies 'O.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atpos, bfcmt 'H.in' 2 1.811 0.0 0.0 0.0 0.0 0.0 -0.451907959 1.753710409 0.0 0.0 0.0 0.0 elk-10.4.5/tests/test_010/PaxHeaders/TEST_705.OUT_0000644000000000000000000000012714760372400016044 xustar0029 mtime=1740764416.35736974 29 atime=1740764416.35736974 29 ctime=1740764416.35736974 elk-10.4.5/tests/test_010/TEST_705.OUT_0000644002504400250440000000010114760372400020552 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 2 elk-10.4.5/tests/test_010/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.358369746 30 atime=1740764416.358369746 30 ctime=1740764416.358369746 elk-10.4.5/tests/test_010/TEST_900.OUT_0000644002504400250440000000007014760372400020554 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 9771 elk-10.4.5/tests/test_010/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.360369756 30 atime=1740764416.359369751 30 ctime=1740764416.360369756 elk-10.4.5/tests/test_010/TEST_910.OUT_0000644002504400250440000000023414760372400020557 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 3 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 elk-10.4.5/tests/test_010/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.361369761 30 atime=1740764416.361369761 30 ctime=1740764416.361369761 elk-10.4.5/tests/test_010/TEST_500.OUT_0000644002504400250440000000013514760372400020552 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.100000674429E-06 elk-10.4.5/tests/test_010/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.363369771 30 atime=1740764416.362369766 30 ctime=1740764416.363369771 elk-10.4.5/tests/test_010/TEST_510.OUT_0000644002504400250440000000014514760372400020554 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.184259173376 elk-10.4.5/tests/test_010/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016030 xustar0030 mtime=1740764416.364369777 30 atime=1740764416.364369777 30 ctime=1740764416.364369777 elk-10.4.5/tests/test_010/TEST_400.OUT_0000644002504400250440000000014114760372400020546 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 9.99660565435 elk-10.4.5/tests/test_010/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016024 xustar0030 mtime=1740764416.365369782 30 atime=1740764416.365369782 30 ctime=1740764416.365369782 elk-10.4.5/tests/test_010/TEST_000.OUT_0000644002504400250440000000012614760372400020545 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -79.0782174416 elk-10.4.5/tests/PaxHeaders/test_0140000644000000000000000000000013014760372400014063 xustar0029 mtime=1740764416.38036986 30 atime=1740764416.366369787 29 ctime=1740764416.38036986 elk-10.4.5/tests/test_014/0000755002504400250440000000000014760372400016664 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_014/PaxHeaders/elk.in0000644000000000000000000000013214760372400015245 xustar0030 mtime=1740764416.368369798 30 atime=1740764416.367369792 30 ctime=1740764416.368369798 elk-10.4.5/tests/test_014/elk.in0000644002504400250440000000072614760372400017774 0ustar00dewhurstdewhurst00000000000000 ! Optimised effective potential (OEP) test tasks 0 500 test .true. xctype -1 maxscl 2 maxitoep 20 nempty 8 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 0.25 0.25 0.25 0.0 0.0 0.0 ngridk 4 4 4 ngridq 2 2 2 elk-10.4.5/tests/test_014/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.369369803 30 atime=1740764416.369369803 30 ctime=1740764416.369369803 elk-10.4.5/tests/test_014/TEST_700.OUT_0000644002504400250440000000026414760372400020563 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 3 0.100000000000E-07 1 394.581580334 2 51.1494504119 3 35.9439292598 elk-10.4.5/tests/test_014/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.370369808 30 atime=1740764416.370369808 30 ctime=1740764416.370369808 elk-10.4.5/tests/test_014/TEST_705.OUT_0000644002504400250440000000010114760372400020556 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_014/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.372369818 30 atime=1740764416.372369818 30 ctime=1740764416.372369818 elk-10.4.5/tests/test_014/TEST_900.OUT_0000644002504400250440000000007014760372400020560 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7799 elk-10.4.5/tests/test_014/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.374369829 30 atime=1740764416.373369823 30 ctime=1740764416.374369829 elk-10.4.5/tests/test_014/TEST_910.OUT_0000644002504400250440000000144714760372400020572 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.153099057192 5 0.153099057192 6 -0.153099057192 7 0.306198114385 8 0.306198114385 9 -0.306198114385 10 0.306198114385 11 0.00000000000 12 0.00000000000 13 0.459297171577 14 0.153099057192 15 -0.153099057192 16 0.612396228770 17 0.306198114385 18 -0.306198114385 19 0.612396228770 20 0.00000000000 21 0.00000000000 22 0.612396228770 23 0.306198114385 24 0.00000000000 elk-10.4.5/tests/test_014/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.376369839 30 atime=1740764416.376369839 30 ctime=1740764416.376369839 elk-10.4.5/tests/test_014/TEST_500.OUT_0000644002504400250440000000013514760372400020556 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 134.107458599 elk-10.4.5/tests/test_014/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.377369844 30 atime=1740764416.377369844 30 ctime=1740764416.377369844 elk-10.4.5/tests/test_014/TEST_510.OUT_0000644002504400250440000000014514760372400020560 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.403529072531E-02 elk-10.4.5/tests/test_014/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.379369854 30 atime=1740764416.379369854 30 ctime=1740764416.379369854 elk-10.4.5/tests/test_014/TEST_400.OUT_0000644002504400250440000000014114760372400020552 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9762758551 elk-10.4.5/tests/test_014/PaxHeaders/TEST_000.OUT_0000644000000000000000000000012714760372400016034 xustar0029 mtime=1740764416.38036986 29 atime=1740764416.38036986 29 ctime=1740764416.38036986 elk-10.4.5/tests/test_014/TEST_000.OUT_0000644002504400250440000000012614760372400020551 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -515.458939424 elk-10.4.5/tests/PaxHeaders/test_0180000644000000000000000000000013214760372400014071 xustar0030 mtime=1740764416.395369938 30 atime=1740764416.381369865 30 ctime=1740764416.395369938 elk-10.4.5/tests/test_018/0000755002504400250440000000000014760372400016670 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_018/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.383369875 30 atime=1740764416.383369875 30 ctime=1740764416.383369875 elk-10.4.5/tests/test_018/TEST_910.OUT_0000644002504400250440000000144714760372400020576 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.251891649582 5 0.251891649582 6 0.384969705319E-17 7 0.503783299164 8 0.503783299164 9 0.769939410638E-17 10 0.503783299164 11 0.251891649582 12 0.251891649582 13 0.503783299164 14 0.503783299164 15 0.503783299164 16 1.00756659833 17 1.00756659833 18 0.503783299164 19 1.00756659833 20 0.755674948747 21 0.755674948747 22 1.00756659833 23 1.00756659833 24 1.00756659833 elk-10.4.5/tests/test_018/PaxHeaders/elk.in0000644000000000000000000000013214760372400015251 xustar0030 mtime=1740764416.385369886 30 atime=1740764416.384369881 30 ctime=1740764416.385369886 elk-10.4.5/tests/test_018/elk.in0000644002504400250440000000066014760372400017775 0ustar00dewhurstdewhurst00000000000000 tasks 0 205 210 500 test .true. wplot 200 100 10 0.0 1.0 swidth 0.01 lmaxi 2 ngridq 2 2 2 ngridk 4 4 4 avec 1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 scale 3.118 sppath '../../species/' atoms 1 : nspecies 'Nb.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/tests/test_018/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016050 xustar0030 mtime=1740764416.386369891 30 atime=1740764416.386369891 30 ctime=1740764416.386369891 elk-10.4.5/tests/test_018/TEST_705.OUT_0000644002504400250440000000010114760372400020562 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 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elk-10.4.5/tests/test_028/TEST_750.OUT_0000644002504400250440000000051614760372400020575 0ustar00dewhurstdewhurst00000000000000'total forces' 2 9 0.100000000000E-02 1 0.713235244899E-03 2 -0.925166309783E-20 3 0.00000000000 4 -0.356617622449E-03 5 0.617679838785E-03 6 0.00000000000 7 -0.356617622449E-03 8 -0.617679838785E-03 9 0.00000000000 elk-10.4.5/tests/test_028/PaxHeaders/TEST_440.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.412370026 30 atime=1740764416.411370021 30 ctime=1740764416.412370026 elk-10.4.5/tests/test_028/TEST_440.OUT_0000644002504400250440000000020114760372400020560 0ustar00dewhurstdewhurst00000000000000'Stress tensor components' 2 2 0.300000000000E-01 1 0.132637720526E-01 2 0.429231076851E-02 elk-10.4.5/tests/PaxHeaders/test_0270000644000000000000000000000013214760372400014071 xustar0030 mtime=1740764416.425370093 30 atime=1740764416.412370026 30 ctime=1740764416.425370093 elk-10.4.5/tests/test_027/0000755002504400250440000000000014760372400016670 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_027/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016050 xustar0030 mtime=1740764416.414370036 30 atime=1740764416.414370036 30 ctime=1740764416.414370036 elk-10.4.5/tests/test_027/TEST_705.OUT_0000644002504400250440000000010114760372400020562 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 4 elk-10.4.5/tests/test_027/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.415370041 30 atime=1740764416.415370041 30 ctime=1740764416.415370041 elk-10.4.5/tests/test_027/TEST_900.OUT_0000644002504400250440000000007014760372400020564 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 8873 elk-10.4.5/tests/test_027/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.417370052 30 atime=1740764416.417370052 30 ctime=1740764416.417370052 elk-10.4.5/tests/test_027/TEST_910.OUT_0000644002504400250440000001052214760372400020570 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 141 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.294085021773 5 0.294085021773 6 -0.294085021773 7 0.588170043546 8 0.00000000000 9 0.00000000000 10 -0.367606277216E-01 11 0.367606277216E-01 12 0.367606277216E-01 13 0.257324394051 14 0.330845649494 15 -0.257324394051 16 0.551409415824 17 0.367606277216E-01 18 0.367606277216E-01 19 -0.735212554432E-01 20 0.735212554432E-01 21 0.735212554432E-01 22 0.220563766330 23 0.367606277216 24 -0.220563766330 25 0.514648788102 26 0.735212554432E-01 27 0.735212554432E-01 28 -0.110281883165 29 0.110281883165 30 0.110281883165 31 0.183803138608 32 0.404366904938 33 -0.183803138608 34 0.477888160381 35 0.110281883165 36 0.110281883165 37 -0.147042510886 38 0.147042510886 39 0.147042510886 40 0.147042510886 41 0.441127532659 42 -0.147042510886 43 0.441127532659 44 0.147042510886 45 0.147042510886 46 -0.183803138608 47 0.183803138608 48 0.183803138608 49 0.110281883165 50 0.477888160381 51 -0.110281883165 52 0.404366904938 53 0.183803138608 54 0.183803138608 55 -0.220563766330 56 0.220563766330 57 0.220563766330 58 0.735212554432E-01 59 0.514648788102 60 -0.735212554432E-01 61 0.367606277216 62 0.220563766330 63 0.220563766330 64 -0.257324394051 65 0.257324394051 66 0.257324394051 67 0.367606277216E-01 68 0.551409415824 69 -0.367606277216E-01 70 0.330845649494 71 0.257324394051 72 0.257324394051 73 -0.294085021773 74 0.294085021773 75 0.294085021773 76 0.00000000000 77 0.588170043546 78 0.00000000000 79 -0.330845649494 80 0.330845649494 81 0.330845649494 82 -0.367606277216E-01 83 0.624930671267 84 0.367606277216E-01 85 0.257324394051 86 0.330845649494 87 0.330845649494 88 -0.367606277216 89 0.367606277216 90 0.367606277216 91 -0.735212554432E-01 92 0.661691298989 93 0.735212554432E-01 94 0.220563766330 95 0.367606277216 96 0.367606277216 97 -0.404366904938 98 0.404366904938 99 0.404366904938 100 -0.110281883165 101 0.698451926710 102 0.110281883165 103 0.183803138608 104 0.404366904938 105 0.404366904938 106 -0.441127532659 107 0.441127532659 108 0.441127532659 109 -0.147042510886 110 0.735212554432 111 0.147042510886 112 0.147042510886 113 0.441127532659 114 0.441127532659 115 -0.477888160381 116 0.477888160381 117 0.477888160381 118 -0.183803138608 119 0.771973182154 120 0.183803138608 121 0.110281883165 122 0.477888160381 123 0.477888160381 124 -0.514648788102 125 0.514648788102 126 0.514648788102 127 -0.220563766330 128 0.808733809875 129 0.220563766330 130 0.735212554432E-01 131 0.514648788102 132 0.514648788102 133 -0.551409415824 134 0.551409415824 135 0.551409415824 136 -0.257324394051 137 0.845494437597 138 0.257324394051 139 0.367606277216E-01 140 0.551409415824 141 0.551409415824 elk-10.4.5/tests/test_027/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.418370057 30 atime=1740764416.418370057 30 ctime=1740764416.418370057 elk-10.4.5/tests/test_027/TEST_500.OUT_0000644002504400250440000000013514760372400020562 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 5.16878244312 elk-10.4.5/tests/test_027/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.420370067 30 atime=1740764416.420370067 30 ctime=1740764416.420370067 elk-10.4.5/tests/test_027/TEST_510.OUT_0000644002504400250440000000014514760372400020564 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.569866314842E-02 elk-10.4.5/tests/test_027/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.421370073 30 atime=1740764416.421370073 30 ctime=1740764416.421370073 elk-10.4.5/tests/test_027/TEST_400.OUT_0000644002504400250440000000014114760372400020556 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 63.9976531884 elk-10.4.5/tests/test_027/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.423370083 30 atime=1740764416.423370083 30 ctime=1740764416.423370083 elk-10.4.5/tests/test_027/TEST_000.OUT_0000644002504400250440000000012614760372400020555 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -4198.64850219 elk-10.4.5/tests/test_027/PaxHeaders/TEST_208.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.425370093 30 atime=1740764416.424370088 30 ctime=1740764416.425370093 elk-10.4.5/tests/test_027/TEST_208.OUT_0000644002504400250440000000023514760372400020570 0ustar00dewhurstdewhurst00000000000000'Born effective charge' 2 3 0.100000000000E-02 1 -2.18848655775 2 -0.408143074759E-03 3 -0.920383309004E-03 elk-10.4.5/tests/test_027/PaxHeaders/elk.in0000644000000000000000000000013214760372400015251 xustar0030 mtime=1740764416.426370099 30 atime=1740764416.426370099 30 ctime=1740764416.426370099 elk-10.4.5/tests/test_027/elk.in0000644002504400250440000000052114760372400017771 0ustar00dewhurstdewhurst00000000000000 ! Calculation of the Born effective charges for GaAs. tasks 208 500 test .true. deltaph 0.01 mixtype 1 ngridk 2 2 2 lradstp 2 nkspolar 8 avec 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 scale 10.6826 sppath '../../species/' atoms 2 'Ga.in' 1 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/tests/PaxHeaders/test_0030000644000000000000000000000013214760372400014063 xustar0030 mtime=1740764416.440370171 30 atime=1740764416.427370104 30 ctime=1740764416.440370171 elk-10.4.5/tests/test_003/0000755002504400250440000000000014760372400016662 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_003/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.429370114 30 atime=1740764416.428370109 30 ctime=1740764416.429370114 elk-10.4.5/tests/test_003/TEST_705.OUT_0000644002504400250440000000010114760372400020554 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 12 elk-10.4.5/tests/test_003/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.430370119 30 atime=1740764416.430370119 30 ctime=1740764416.430370119 elk-10.4.5/tests/test_003/TEST_900.OUT_0000644002504400250440000000007014760372400020556 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7799 elk-10.4.5/tests/test_003/PaxHeaders/TEST_500.OUT_0000644000000000000000000000012714760372400016037 xustar0029 mtime=1740764416.43237013 29 atime=1740764416.43237013 29 ctime=1740764416.43237013 elk-10.4.5/tests/test_003/TEST_500.OUT_0000644002504400250440000000013514760372400020554 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.100000775728E-06 elk-10.4.5/tests/test_003/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.433370135 30 atime=1740764416.433370135 30 ctime=1740764416.433370135 elk-10.4.5/tests/test_003/TEST_400.OUT_0000644002504400250440000000014114760372400020550 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9921532995 elk-10.4.5/tests/test_003/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016026 xustar0030 mtime=1740764416.435370145 30 atime=1740764416.435370145 30 ctime=1740764416.435370145 elk-10.4.5/tests/test_003/TEST_000.OUT_0000644002504400250440000000012614760372400020547 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -580.223528036 elk-10.4.5/tests/test_003/PaxHeaders/TEST_750.OUT_0000644000000000000000000000013114760372400016041 xustar0030 mtime=1740764416.437370156 29 atime=1740764416.43637015 30 ctime=1740764416.437370156 elk-10.4.5/tests/test_003/TEST_750.OUT_0000644002504400250440000000036114760372400020564 0ustar00dewhurstdewhurst00000000000000'total forces' 2 6 0.100000000000E-02 1 0.177874684651E-01 2 0.177874684651E-01 3 0.177874684651E-01 4 -0.177874684651E-01 5 -0.177874684651E-01 6 -0.177874684651E-01 elk-10.4.5/tests/test_003/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.438370161 30 atime=1740764416.438370161 30 ctime=1740764416.438370161 elk-10.4.5/tests/test_003/TEST_510.OUT_0000644002504400250440000000014514760372400020556 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.846563916720E-01 elk-10.4.5/tests/test_003/PaxHeaders/elk.in0000644000000000000000000000013214760372400015243 xustar0030 mtime=1740764416.439370166 30 atime=1740764416.439370166 30 ctime=1740764416.439370166 elk-10.4.5/tests/test_003/elk.in0000644002504400250440000000067314760372400017773 0ustar00dewhurstdewhurst00000000000000 tasks 0 500 test .true. xctype 21 maxscl 10 tforce .true. mixtype 3 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 0.27 0.27 0.27 0.0 0.0 0.0 ngridk 2 2 2 vkloff 0.5 0.5 0.5 elk-10.4.5/tests/test_003/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.441370177 30 atime=1740764416.440370171 30 ctime=1740764416.441370177 elk-10.4.5/tests/test_003/TEST_910.OUT_0000644002504400250440000000037114760372400020563 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 6 0.100000000000E-07 1 0.153099057192 2 0.153099057192 3 0.153099057192 4 0.459297171577 5 0.459297171577 6 -0.153099057192 elk-10.4.5/tests/PaxHeaders/test_0070000644000000000000000000000013014760372400014065 xustar0029 mtime=1740764416.46137028 30 atime=1740764416.441370177 29 ctime=1740764416.46137028 elk-10.4.5/tests/test_007/0000755002504400250440000000000014760372400016666 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_007/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.443370187 30 atime=1740764416.443370187 30 ctime=1740764416.443370187 elk-10.4.5/tests/test_007/TEST_705.OUT_0000644002504400250440000000010114760372400020560 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_007/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.445370197 30 atime=1740764416.444370192 30 ctime=1740764416.445370197 elk-10.4.5/tests/test_007/TEST_900.OUT_0000644002504400250440000000007014760372400020562 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2801 elk-10.4.5/tests/test_007/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016044 xustar0030 mtime=1740764416.446370202 30 atime=1740764416.446370202 30 ctime=1740764416.446370202 elk-10.4.5/tests/test_007/TEST_910.OUT_0000644002504400250440000000174114760372400020571 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 30 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.285807191920 5 0.00000000000 6 0.00000000000 7 0.571614383841 8 0.00000000000 9 0.00000000000 10 0.285807191920 11 0.285807191920 12 0.00000000000 13 0.571614383841 14 0.285807191920 15 0.00000000000 16 0.571614383841 17 0.571614383841 18 0.00000000000 19 0.285807191920 20 0.285807191920 21 0.285807191920 22 0.571614383841 23 0.285807191920 24 0.285807191920 25 0.571614383841 26 0.571614383841 27 0.285807191920 28 0.571614383841 29 0.571614383841 30 0.571614383841 elk-10.4.5/tests/test_007/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.447370208 30 atime=1740764416.447370208 30 ctime=1740764416.447370208 elk-10.4.5/tests/test_007/TEST_450.OUT_0000644002504400250440000000014014760372400020560 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.530743259710 elk-10.4.5/tests/test_007/PaxHeaders/TEST_800.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.449370218 30 atime=1740764416.449370218 30 ctime=1740764416.449370218 elk-10.4.5/tests/test_007/TEST_800.OUT_0000644002504400250440000000014414760372400020563 0ustar00dewhurstdewhurst00000000000000'DFT+U energy for each atom' 2 1 0.100000000000E-03 1 0.123510881298E-01 elk-10.4.5/tests/test_007/PaxHeaders/TEST_810.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.450370223 30 atime=1740764416.450370223 30 ctime=1740764416.450370223 elk-10.4.5/tests/test_007/TEST_810.OUT_0000644002504400250440000000017314760372400020566 0ustar00dewhurstdewhurst00000000000000'U and J parameters' 2 2 0.100000000000E-03 1 0.183000000000 2 0.349119670000E-01 elk-10.4.5/tests/test_007/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.452370233 30 atime=1740764416.452370233 30 ctime=1740764416.452370233 elk-10.4.5/tests/test_007/TEST_000.OUT_0000644002504400250440000000012614760372400020553 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1515.65697813 elk-10.4.5/tests/test_007/PaxHeaders/TEST_015.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.453370239 30 atime=1740764416.453370239 30 ctime=1740764416.453370239 elk-10.4.5/tests/test_007/TEST_015.OUT_0000644002504400250440000000040614760372400020562 0ustar00dewhurstdewhurst00000000000000'total muffin-tin angular momentum' 2 6 0.100000000000E-02 1 -0.464127546445E-17 2 0.309518270139E-17 3 0.257408525414 4 -0.274789687768E-17 5 -0.165522613103E-18 6 -0.475771566893E-02 elk-10.4.5/tests/test_007/PaxHeaders/TEST_016.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.455370249 30 atime=1740764416.455370249 30 ctime=1740764416.455370249 elk-10.4.5/tests/test_007/TEST_016.OUT_0000644002504400250440000000041614760372400020564 0ustar00dewhurstdewhurst00000000000000'muffin-tin angular momentum for one state' 2 6 0.100000000000E-02 1 0.286410234346E-06 2 0.170488076633E-06 3 0.132898316622 4 -0.924609807778E-06 5 0.903802227759E-06 6 0.156126488063 elk-10.4.5/tests/test_007/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013014760372400016034 xustar0029 mtime=1740764416.45737026 30 atime=1740764416.456370254 29 ctime=1740764416.45737026 elk-10.4.5/tests/test_007/TEST_400.OUT_0000644002504400250440000000014114760372400020554 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 38.9884427652 elk-10.4.5/tests/test_007/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016040 xustar0030 mtime=1740764416.458370265 30 atime=1740764416.458370265 30 ctime=1740764416.458370265 elk-10.4.5/tests/test_007/TEST_510.OUT_0000644002504400250440000000014514760372400020562 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.109995541356E-02 elk-10.4.5/tests/test_007/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013114760372400016036 xustar0030 mtime=1740764416.460370275 29 atime=1740764416.45937027 30 ctime=1740764416.460370275 elk-10.4.5/tests/test_007/TEST_500.OUT_0000644002504400250440000000013514760372400020560 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 85.2872123153 elk-10.4.5/tests/test_007/PaxHeaders/elk.in0000644000000000000000000000012714760372400015253 xustar0029 mtime=1740764416.46137028 29 atime=1740764416.46137028 29 ctime=1740764416.46137028 elk-10.4.5/tests/test_007/elk.in0000644002504400250440000000135414760372400017774 0ustar00dewhurstdewhurst00000000000000 ! FeAl in CsCl (B2) structure using GGA+U and interpolation between AMF and ! FLL double counting. tasks 0 15 16 500 test .true. kstlist 4 8 mixtype 1 wplot 50 100 2 0.0 0.25 gmaxvr 10.0 xctype 20 dft+u 2 1 : dftu, inpdftu 1 2 0.183 0.034911967 : is, l, U, J spinpol .true. bfieldc 0.0 0.0 -0.01 scale 5.496 avec 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 'Al.in' 1 0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt sppath '../../species/' ngridk 4 4 4 elk-10.4.5/tests/PaxHeaders/test_0110000644000000000000000000000013214760372400014062 xustar0030 mtime=1740764416.476370358 30 atime=1740764416.462370285 30 ctime=1740764416.476370358 elk-10.4.5/tests/test_011/0000755002504400250440000000000014760372400016661 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_011/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.464370296 30 atime=1740764416.463370291 30 ctime=1740764416.464370296 elk-10.4.5/tests/test_011/TEST_910.OUT_0000644002504400250440000000037114760372400020562 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 6 0.100000000000E-07 1 0.153099057192 2 0.153099057192 3 0.153099057192 4 0.459297171577 5 0.459297171577 6 -0.153099057192 elk-10.4.5/tests/test_011/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016032 xustar0030 mtime=1740764416.465370301 30 atime=1740764416.465370301 30 ctime=1740764416.465370301 elk-10.4.5/tests/test_011/TEST_500.OUT_0000644002504400250440000000013514760372400020553 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.100000459444E-06 elk-10.4.5/tests/test_011/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016033 xustar0030 mtime=1740764416.467370312 30 atime=1740764416.467370312 30 ctime=1740764416.467370312 elk-10.4.5/tests/test_011/TEST_510.OUT_0000644002504400250440000000014514760372400020555 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.345676377889 elk-10.4.5/tests/test_011/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016025 xustar0030 mtime=1740764416.469370322 30 atime=1740764416.468370317 30 ctime=1740764416.469370322 elk-10.4.5/tests/test_011/TEST_000.OUT_0000644002504400250440000000012614760372400020546 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -579.568990448 elk-10.4.5/tests/test_011/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400016034 xustar0030 mtime=1740764416.470370327 30 atime=1740764416.470370327 30 ctime=1740764416.470370327 elk-10.4.5/tests/test_011/TEST_700.OUT_0000644002504400250440000000026414760372400020560 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 3 0.100000000000E-07 1 394.581580334 2 51.1494504119 3 35.9439292598 elk-10.4.5/tests/test_011/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.472370337 30 atime=1740764416.472370337 30 ctime=1740764416.472370337 elk-10.4.5/tests/test_011/TEST_400.OUT_0000644002504400250440000000014114760372400020547 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9919999535 elk-10.4.5/tests/test_011/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.474370348 30 atime=1740764416.473370343 30 ctime=1740764416.474370348 elk-10.4.5/tests/test_011/TEST_705.OUT_0000644002504400250440000000010114760372400020553 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests/test_011/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.475370353 30 atime=1740764416.475370353 30 ctime=1740764416.475370353 elk-10.4.5/tests/test_011/TEST_900.OUT_0000644002504400250440000000007014760372400020555 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7799 elk-10.4.5/tests/test_011/PaxHeaders/elk.in0000644000000000000000000000013214760372400015242 xustar0030 mtime=1740764416.477370363 30 atime=1740764416.476370358 30 ctime=1740764416.477370363 elk-10.4.5/tests/test_011/elk.in0000644002504400250440000000066714760372400017775 0ustar00dewhurstdewhurst00000000000000 ! Hartree-Fock calculation of silicon. tasks 0 5 500 test .true. maxscl 2 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../species/' atoms 1 : nspecies 'Si.in' : spfname 2 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt 0.25 0.25 0.25 0.0 0.0 0.0 ngridk 2 2 2 vkloff 0.5 0.5 0.5 elk-10.4.5/tests/PaxHeaders/test_0150000644000000000000000000000013214760372400014066 xustar0030 mtime=1740764416.495370457 30 atime=1740764416.477370363 30 ctime=1740764416.495370457 elk-10.4.5/tests/test_015/0000755002504400250440000000000014760372400016665 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_015/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.479370374 30 atime=1740764416.479370374 30 ctime=1740764416.479370374 elk-10.4.5/tests/test_015/TEST_705.OUT_0000644002504400250440000000010114760372400020557 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 4 elk-10.4.5/tests/test_015/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.480370379 30 atime=1740764416.480370379 30 ctime=1740764416.480370379 elk-10.4.5/tests/test_015/TEST_900.OUT_0000644002504400250440000000007014760372400020561 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7247 elk-10.4.5/tests/test_015/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.482370389 30 atime=1740764416.482370389 30 ctime=1740764416.482370389 elk-10.4.5/tests/test_015/TEST_910.OUT_0000644002504400250440000000436714760372400020577 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 72 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.298502264388 5 -0.995007547959E-01 6 -0.995007547959E-01 7 0.597004528775 8 -0.199001509592 9 -0.199001509592 10 0.199001509592 11 0.199001509592 12 -0.199001509592 13 0.497503773979 14 0.995007547959E-01 15 -0.298502264388 16 0.796006038367 17 -0.555111512313E-16 18 -0.398003019183 19 0.398003019183 20 0.398003019183 21 -0.398003019183 22 -0.995007547959E-01 23 -0.995007547959E-01 24 0.298502264388 25 0.199001509592 26 -0.199001509592 27 0.199001509592 28 0.497503773979 29 -0.298502264388 30 0.995007547959E-01 31 0.796006038367 32 -0.398003019183 33 -0.555111512313E-16 34 0.995007547959E-01 35 0.995007547959E-01 36 0.995007547959E-01 37 0.398003019183 38 -0.555111512313E-16 39 -0.416333634234E-16 40 0.696505283571 41 -0.995007547959E-01 42 -0.995007547959E-01 43 0.298502264388 44 0.298502264388 45 -0.995007547959E-01 46 0.597004528775 47 0.199001509592 48 -0.199001509592 49 0.497503773979 50 0.497503773979 51 -0.298502264388 52 -0.199001509592 53 -0.199001509592 54 0.597004528775 55 0.995007547959E-01 56 -0.298502264388 57 0.497503773979 58 0.398003019183 59 -0.398003019183 60 0.398003019183 61 -0.416333634234E-16 62 -0.555111512313E-16 63 0.398003019183 64 0.298502264388 65 -0.995007547959E-01 66 0.298502264388 67 0.597004528775 68 -0.199001509592 69 0.199001509592 70 0.199001509592 71 0.199001509592 72 0.199001509592 elk-10.4.5/tests/test_015/PaxHeaders/TEST_400.OUT_0000644000000000000000000000012614760372400016040 xustar0028 mtime=1740764416.4843704 30 atime=1740764416.483370394 28 ctime=1740764416.4843704 elk-10.4.5/tests/test_015/TEST_400.OUT_0000644002504400250440000000014114760372400020553 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 72.0060893163 elk-10.4.5/tests/test_015/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016042 xustar0030 mtime=1740764416.485370405 30 atime=1740764416.485370405 30 ctime=1740764416.485370405 elk-10.4.5/tests/test_015/TEST_450.OUT_0000644002504400250440000000014014760372400020557 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.146532413177E-05 elk-10.4.5/tests/test_015/PaxHeaders/TEST_800.OUT_0000644000000000000000000000013114760372400016040 xustar0030 mtime=1740764416.487370415 29 atime=1740764416.48637041 30 ctime=1740764416.487370415 elk-10.4.5/tests/test_015/TEST_800.OUT_0000644002504400250440000000020314760372400020556 0ustar00dewhurstdewhurst00000000000000'DFT+U energy for each atom' 2 2 0.100000000000E-03 1 0.950420941398 2 0.950420941398 elk-10.4.5/tests/test_015/PaxHeaders/TEST_810.OUT_0000644000000000000000000000012714760372400016046 xustar0029 mtime=1740764416.48837042 29 atime=1740764416.48837042 29 ctime=1740764416.48837042 elk-10.4.5/tests/test_015/TEST_810.OUT_0000644002504400250440000000017314760372400020565 0ustar00dewhurstdewhurst00000000000000'U and J parameters' 2 2 0.100000000000E-03 1 0.293989999979 2 0.459877755875E-01 elk-10.4.5/tests/test_015/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400016036 xustar0030 mtime=1740764416.490370431 30 atime=1740764416.489370426 30 ctime=1740764416.490370431 elk-10.4.5/tests/test_015/TEST_500.OUT_0000644002504400250440000000013514760372400020557 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.100009606999E-06 elk-10.4.5/tests/test_015/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016037 xustar0030 mtime=1740764416.491370436 30 atime=1740764416.491370436 30 ctime=1740764416.491370436 elk-10.4.5/tests/test_015/TEST_510.OUT_0000644002504400250440000000014514760372400020561 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.128049252779 elk-10.4.5/tests/test_015/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016031 xustar0030 mtime=1740764416.493370446 30 atime=1740764416.492370441 30 ctime=1740764416.493370446 elk-10.4.5/tests/test_015/TEST_000.OUT_0000644002504400250440000000012614760372400020552 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -3193.52795883 elk-10.4.5/tests/test_015/PaxHeaders/elk.in0000644000000000000000000000013214760372400015246 xustar0030 mtime=1740764416.494370452 30 atime=1740764416.494370452 30 ctime=1740764416.494370452 elk-10.4.5/tests/test_015/elk.in0000644002504400250440000000135514760372400017774 0ustar00dewhurstdewhurst00000000000000 ! DFT+U test tasks 0 400 500 test .true. mixtype 1 maxthd 1 maxscl 4 dft+u 1 5 : dftu, inpdftu 1 2 0.29399 : is, l, U fixed spinpol .true. spinorb .true. scale 7.893389 avec 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 atoms 2 : nspecies 'Ni.in' : spfname 2 : natoms; atpos, bfcmt below 0.0 0.0 0.0 0.0 0.0 -2.0 0.5 0.5 0.5 0.0 0.0 2.0 'O.in' : spfname 2 : natoms; atpos, bfcmt below 0.25 0.25 0.25 0.0 0.0 0.0 0.75 0.75 0.75 0.0 0.0 0.0 reducebf 0.5 sppath '../../species/' ngridk 4 4 4 elk-10.4.5/tests/test_015/PaxHeaders/TEST_820.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.495370457 30 atime=1740764416.495370457 30 ctime=1740764416.495370457 elk-10.4.5/tests/test_015/TEST_820.OUT_0000644002504400250440000000210014760372400020556 0ustar00dewhurstdewhurst00000000000000'Coupled tensor moments' 2 33 0.100000000000E-01 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.00000000000 5 0.00000000000 6 0.00000000000 7 0.00000000000 8 0.00000000000 9 0.00000000000 10 0.00000000000 11 0.00000000000 12 0.188234400000E-06 13 0.142652933634 14 -0.352961444971E-02 15 0.206655104436E-02 16 -0.691384672494E-05 17 0.404750322163 18 0.147485272390E-02 19 -0.207891889407E-02 20 -0.383336929489E-05 21 0.142643155102 22 -0.157898886180E-03 23 0.00000000000 24 0.00000000000 25 0.00000000000 26 0.00000000000 27 0.00000000000 28 0.00000000000 29 0.00000000000 30 0.00000000000 31 0.00000000000 32 0.00000000000 33 0.00000000000 elk-10.4.5/tests/PaxHeaders/test_0190000644000000000000000000000013214760372400014072 xustar0030 mtime=1740764416.514370556 30 atime=1740764416.496370462 30 ctime=1740764416.514370556 elk-10.4.5/tests/test_019/0000755002504400250440000000000014760372400016671 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests/test_019/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400016051 xustar0030 mtime=1740764416.498370472 30 atime=1740764416.497370467 30 ctime=1740764416.498370472 elk-10.4.5/tests/test_019/TEST_705.OUT_0000644002504400250440000000010114760372400020563 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 4 elk-10.4.5/tests/test_019/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.499370478 30 atime=1740764416.499370478 30 ctime=1740764416.499370478 elk-10.4.5/tests/test_019/TEST_900.OUT_0000644002504400250440000000007014760372400020565 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2109 elk-10.4.5/tests/test_019/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.501370488 30 atime=1740764416.500370483 30 ctime=1740764416.501370488 elk-10.4.5/tests/test_019/TEST_910.OUT_0000644002504400250440000000360314760372400020573 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 60 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.235855304324 5 0.235855304324 6 -0.235855304324 7 0.471710608647 8 0.471710608647 9 -0.471710608647 10 0.707565912971 11 0.707565912971 12 -0.707565912971 13 0.471710608647 14 0.00000000000 15 0.00000000000 16 0.707565912971 17 0.235855304324 18 -0.235855304324 19 0.943421217294 20 0.471710608647 21 -0.471710608647 22 0.707565912971 23 -0.235855304324 24 0.235855304324 25 0.943421217294 26 0.00000000000 27 0.00000000000 28 1.17927652162 29 0.235855304324 30 -0.235855304324 31 0.943421217294 32 -0.471710608647 33 0.471710608647 34 1.17927652162 35 -0.235855304324 36 0.235855304324 37 0.00000000000 38 0.00000000000 39 0.471710608647 40 0.471710608647 41 0.471710608647 42 0.00000000000 43 0.707565912971 44 0.707565912971 45 -0.235855304324 46 0.943421217294 47 0.471710608647 48 0.00000000000 49 0.943421217294 50 0.00000000000 51 0.471710608647 52 0.00000000000 53 0.00000000000 54 0.943421217294 55 0.707565912971 56 0.707565912971 57 0.235855304324 58 0.00000000000 59 0.00000000000 60 1.41513182594 elk-10.4.5/tests/test_019/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400016035 xustar0030 mtime=1740764416.502370493 30 atime=1740764416.502370493 30 ctime=1740764416.502370493 elk-10.4.5/tests/test_019/TEST_000.OUT_0000644002504400250440000000012614760372400020556 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1495.06402697 elk-10.4.5/tests/test_019/PaxHeaders/TEST_460.OUT_0000644000000000000000000000013214760372400016047 xustar0030 mtime=1740764416.503370498 30 atime=1740764416.503370498 30 ctime=1740764416.503370498 elk-10.4.5/tests/test_019/TEST_460.OUT_0000644002504400250440000000024714760372400020574 0ustar00dewhurstdewhurst00000000000000'total current of last time step' 2 3 0.500000000000E-03 1 0.00000000000 2 0.173472347598E-17 3 0.118399845633 elk-10.4.5/tests/test_019/PaxHeaders/elk.in0000644000000000000000000000013214760372400015252 xustar0030 mtime=1740764416.505370509 30 atime=1740764416.504370504 30 ctime=1740764416.505370509 elk-10.4.5/tests/test_019/elk.in0000644002504400250440000000101214760372400017766 0ustar00dewhurstdewhurst00000000000000 ! TDDFT+U time evolution test tasks 0 450 460 500 test .true. dft+u 1 5 1 2 0.2 ramdisk .true. tshift .false. tforce .true. ntsforce 10 lradstp 5 rgkmax 6.0 ngridk 4 4 4 nempty 6 tstime 50.0 dtimes 1.0 pulse 1 0.0 0.0 250.0 0.03 0.0 0.0 30.0 10.0 ntswrite 0 spinpol .true. spinorb .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../species/' atoms 1 'Ni.in' 1 0.0 0.0 0.0 elk-10.4.5/tests/test_019/PaxHeaders/TEST_750.OUT_0000644000000000000000000000013214760372400016051 xustar0030 mtime=1740764416.506370514 30 atime=1740764416.506370514 30 ctime=1740764416.506370514 elk-10.4.5/tests/test_019/TEST_750.OUT_0000644002504400250440000000022414760372400020571 0ustar00dewhurstdewhurst00000000000000'total forces' 2 3 0.100000000000E-02 1 0.541941670021E-18 2 -0.541941670021E-18 3 -0.303010235792E-01 elk-10.4.5/tests/test_019/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400016046 xustar0030 mtime=1740764416.508370524 30 atime=1740764416.508370524 30 ctime=1740764416.508370524 elk-10.4.5/tests/test_019/TEST_450.OUT_0000644002504400250440000000014014760372400020563 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.582810990253 elk-10.4.5/tests/test_019/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400016041 xustar0030 mtime=1740764416.509370529 30 atime=1740764416.509370529 30 ctime=1740764416.509370529 elk-10.4.5/tests/test_019/TEST_400.OUT_0000644002504400250440000000014114760372400020557 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9995619641 elk-10.4.5/tests/test_019/PaxHeaders/TEST_800.OUT_0000644000000000000000000000013214760372400016045 xustar0030 mtime=1740764416.510370535 30 atime=1740764416.510370535 30 ctime=1740764416.510370535 elk-10.4.5/tests/test_019/TEST_800.OUT_0000644002504400250440000000014414760372400020566 0ustar00dewhurstdewhurst00000000000000'DFT+U energy for each atom' 2 1 0.100000000000E-03 1 0.553025894990 elk-10.4.5/tests/test_019/PaxHeaders/TEST_810.OUT_0000644000000000000000000000013114760372400016045 xustar0030 mtime=1740764416.512370545 29 atime=1740764416.51137054 30 ctime=1740764416.512370545 elk-10.4.5/tests/test_019/TEST_810.OUT_0000644002504400250440000000017314760372400020571 0ustar00dewhurstdewhurst00000000000000'U and J parameters' 2 2 0.100000000000E-03 1 0.199999996878 2 0.403518796591E-01 elk-10.4.5/tests/test_019/PaxHeaders/TEST_500.OUT_0000644000000000000000000000012714760372400016046 xustar0029 mtime=1740764416.51337055 29 atime=1740764416.51337055 29 ctime=1740764416.51337055 elk-10.4.5/tests/test_019/TEST_500.OUT_0000644002504400250440000000013514760372400020563 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 33.6580823637 elk-10.4.5/tests/test_019/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400016043 xustar0030 mtime=1740764416.515370561 30 atime=1740764416.514370556 30 ctime=1740764416.515370561 elk-10.4.5/tests/test_019/TEST_510.OUT_0000644002504400250440000000014514760372400020565 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.328053948004E-02 elk-10.4.5/PaxHeaders/tests-libxc0000644000000000000000000000013214760372400013621 xustar0030 mtime=1740764416.599370997 30 atime=1740764416.527370623 30 ctime=1740764416.599370997 elk-10.4.5/tests-libxc/0000755002504400250440000000000014760372400016420 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/PaxHeaders/test_0040000644000000000000000000000013214760372400015163 xustar0030 mtime=1740764416.544370711 30 atime=1740764416.529370633 30 ctime=1740764416.544370711 elk-10.4.5/tests-libxc/test_004/0000755002504400250440000000000014760372400017762 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400017137 xustar0030 mtime=1740764416.532370649 30 atime=1740764416.531370644 30 ctime=1740764416.532370649 elk-10.4.5/tests-libxc/test_004/TEST_900.OUT_0000644002504400250440000000007014760372400021656 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 34171 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400017133 xustar0030 mtime=1740764416.533370654 30 atime=1740764416.533370654 30 ctime=1740764416.533370654 elk-10.4.5/tests-libxc/test_004/TEST_500.OUT_0000644002504400250440000000013514760372400021654 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 124.994126657 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400017134 xustar0030 mtime=1740764416.535370664 30 atime=1740764416.535370664 30 ctime=1740764416.535370664 elk-10.4.5/tests-libxc/test_004/TEST_510.OUT_0000644002504400250440000000014514760372400021656 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.209969727342E-02 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_400.OUT_0000644000000000000000000000012714760372400017136 xustar0029 mtime=1740764416.53637067 29 atime=1740764416.53637067 29 ctime=1740764416.53637067 elk-10.4.5/tests-libxc/test_004/TEST_400.OUT_0000644002504400250440000000014114760372400021650 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 294.004250467 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_000.OUT_0000644000000000000000000000012714760372400017132 xustar0029 mtime=1740764416.53837068 29 atime=1740764416.53837068 29 ctime=1740764416.53837068 elk-10.4.5/tests-libxc/test_004/TEST_000.OUT_0000644002504400250440000000012614760372400021647 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -25087.3181372 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_750.OUT_0000644000000000000000000000013214760372400017142 xustar0030 mtime=1740764416.540370691 30 atime=1740764416.539370685 30 ctime=1740764416.540370691 elk-10.4.5/tests-libxc/test_004/TEST_750.OUT_0000644002504400250440000000236014760372400021665 0ustar00dewhurstdewhurst00000000000000'total forces' 2 39 0.100000000000E-02 1 0.00000000000 2 -0.169542454449E-39 3 0.854017711250E-17 4 0.00000000000 5 -0.169542454449E-39 6 2.40992256654 7 0.00000000000 8 0.565141514815E-39 9 -2.40992256654 10 0.00000000000 11 -0.169542454449E-39 12 0.854017711250E-17 13 0.00000000000 14 -0.169542454449E-39 15 0.531211581694 16 0.00000000000 17 -0.169542454449E-39 18 -0.531211581694 19 0.00000000000 20 -0.169542454449E-39 21 0.854017711250E-17 22 0.00000000000 23 -0.169542454449E-39 24 0.161620126245 25 0.00000000000 26 -0.169542454449E-39 27 -0.161620126245 28 0.00000000000 29 -0.169542454406E-39 30 0.167718832116 31 0.00000000000 32 -0.169542454449E-39 33 -0.167718832116 34 0.00000000000 35 0.129982548408E-38 36 0.881619160915 37 0.00000000000 38 -0.169542454449E-39 39 -0.881619160915 elk-10.4.5/tests-libxc/test_004/PaxHeaders/elk.in0000644000000000000000000000013214760372400016343 xustar0030 mtime=1740764416.541370696 30 atime=1740764416.541370696 30 ctime=1740764416.541370696 elk-10.4.5/tests-libxc/test_004/elk.in0000644002504400250440000000155314760372400021071 0ustar00dewhurstdewhurst00000000000000 ! Test of the finite temperature exchange-correlation functional KSDT. ! See Karasiev, et al., Phys. Rev. Lett. 112, 076403 (2014) tasks 0 500 test .true. maxthd 1 maxscl 4 xctype 100 259 0 ! temperature in Kelvin tempk 500.0 rgkmax 6.0 tforce .true. avec 7.2246 0.0 0.0 0.0 7.3442 0.0 0.0 0.0 22.0733 sppath '../../species/' atoms 4 : nspecies 'Y.in' : spfname 1 : natoms; atposl below 0.5 0.5 0.5 'Ba.in' 2 0.5 0.5 0.1843 0.5 0.5 0.8157 'Cu.in' 3 0.0 0.0 0.0 0.0 0.0 0.3556 0.0 0.0 0.6444 'O.in' 7 0.0 0.5 0.0 0.5 0.0 0.3773 0.5 0.0 0.6227 0.0 0.5 0.3789 0.0 0.5 0.6211 0.0 0.0 0.1584 0.0 0.0 0.8416 ngridk 4 4 2 vkloff 0.25 0.5 0.5 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400017142 xustar0030 mtime=1740764416.543370706 30 atime=1740764416.542370701 30 ctime=1740764416.543370706 elk-10.4.5/tests-libxc/test_004/TEST_705.OUT_0000644002504400250440000000010114760372400021654 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 8 elk-10.4.5/tests-libxc/test_004/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400017140 xustar0030 mtime=1740764416.544370711 30 atime=1740764416.544370711 30 ctime=1740764416.544370711 elk-10.4.5/tests-libxc/test_004/TEST_910.OUT_0000644002504400250440000000144714760372400021670 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 24 0.100000000000E-07 1 0.543558233949E-01 2 0.106941282018 3 0.711627317526E-01 4 0.271779116974 5 0.106941282018 6 0.711627317526E-01 7 0.489202410554 8 0.106941282018 9 0.711627317526E-01 10 0.706625704134 11 0.106941282018 12 0.711627317526E-01 13 0.543558233949E-01 14 0.320823846054 15 0.711627317526E-01 16 0.271779116974 17 0.320823846054 18 0.711627317526E-01 19 0.489202410554 20 0.320823846054 21 0.711627317526E-01 22 0.706625704134 23 0.320823846054 24 0.711627317526E-01 elk-10.4.5/tests-libxc/PaxHeaders/test_0050000644000000000000000000000013214760372400015164 xustar0030 mtime=1740764416.557370779 30 atime=1740764416.545370716 30 ctime=1740764416.557370779 elk-10.4.5/tests-libxc/test_005/0000755002504400250440000000000014760372400017763 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400017141 xustar0030 mtime=1740764416.547370727 30 atime=1740764416.546370722 30 ctime=1740764416.547370727 elk-10.4.5/tests-libxc/test_005/TEST_910.OUT_0000644002504400250440000000301714760372400021664 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 48 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.102066038128 5 0.102066038128 6 -0.102066038128 7 0.204132076257 8 0.204132076257 9 -0.204132076257 10 0.306198114385 11 0.306198114385 12 -0.306198114385 13 0.204132076257 14 0.358605526043E-17 15 -0.358605526043E-17 16 0.306198114385 17 0.102066038128 18 -0.102066038128 19 0.408264152513 20 0.204132076257 21 -0.204132076257 22 0.510330190642 23 0.306198114385 24 -0.306198114385 25 0.612396228770 26 0.408264152513 27 -0.408264152513 28 0.408264152513 29 0.717211052085E-17 30 -0.717211052085E-17 31 0.510330190642 32 0.102066038128 33 -0.102066038128 34 0.612396228770 35 0.204132076257 36 -0.204132076257 37 0.612396228770 38 0.00000000000 39 0.00000000000 40 0.408264152513 41 0.204132076257 42 -0.241695203552E-16 43 0.510330190642 44 0.306198114385 45 -0.102066038128 46 0.612396228770 47 0.204132076257 48 0.174638430682E-16 elk-10.4.5/tests-libxc/test_005/PaxHeaders/elk.in0000644000000000000000000000013214760372400016344 xustar0030 mtime=1740764416.548370732 30 atime=1740764416.548370732 30 ctime=1740764416.548370732 elk-10.4.5/tests-libxc/test_005/elk.in0000644002504400250440000000043314760372400021066 0ustar00dewhurstdewhurst00000000000000 ! Hybrid functional test. tasks 0 5 500 test .true. xctype 100 0 406 ngridk 6 6 6 ngridq 3 3 3 nempty 8 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 sppath '../../species/' atoms 1 'Si.in' 2 0.00 0.00 0.00 0.25 0.25 0.25 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400017143 xustar0030 mtime=1740764416.549370737 30 atime=1740764416.549370737 30 ctime=1740764416.549370737 elk-10.4.5/tests-libxc/test_005/TEST_705.OUT_0000644002504400250440000000010114760372400021655 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400017140 xustar0030 mtime=1740764416.551370747 30 atime=1740764416.550370742 30 ctime=1740764416.551370747 elk-10.4.5/tests-libxc/test_005/TEST_900.OUT_0000644002504400250440000000007014760372400021657 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 7799 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400017134 xustar0030 mtime=1740764416.552370753 30 atime=1740764416.552370753 30 ctime=1740764416.552370753 elk-10.4.5/tests-libxc/test_005/TEST_500.OUT_0000644002504400250440000000013514760372400021655 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.999974019965E-07 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400017135 xustar0030 mtime=1740764416.553370758 30 atime=1740764416.553370758 30 ctime=1740764416.553370758 elk-10.4.5/tests-libxc/test_005/TEST_510.OUT_0000644002504400250440000000014514760372400021657 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.827209413439E-01 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400017133 xustar0030 mtime=1740764416.555370768 30 atime=1740764416.554370763 30 ctime=1740764416.555370768 elk-10.4.5/tests-libxc/test_005/TEST_400.OUT_0000644002504400250440000000014114760372400021651 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9912511342 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400017127 xustar0030 mtime=1740764416.556370774 30 atime=1740764416.556370774 30 ctime=1740764416.556370774 elk-10.4.5/tests-libxc/test_005/TEST_000.OUT_0000644002504400250440000000012614760372400021650 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -580.163930688 elk-10.4.5/tests-libxc/test_005/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400017136 xustar0030 mtime=1740764416.558370784 30 atime=1740764416.557370779 30 ctime=1740764416.558370784 elk-10.4.5/tests-libxc/test_005/TEST_700.OUT_0000644002504400250440000000032314760372400021656 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 4 0.100000000000E-07 1 887.808555744 2 115.086263427 3 80.8738408354 4 40.8197509399 elk-10.4.5/tests-libxc/PaxHeaders/test_0060000644000000000000000000000013214760372400015165 xustar0030 mtime=1740764416.569370841 30 atime=1740764416.558370784 30 ctime=1740764416.569370841 elk-10.4.5/tests-libxc/test_006/0000755002504400250440000000000014760372400017764 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/test_006/PaxHeaders/elk.in0000644000000000000000000000013214760372400016345 xustar0030 mtime=1740764416.560370794 30 atime=1740764416.560370794 30 ctime=1740764416.560370794 elk-10.4.5/tests-libxc/test_006/elk.in0000644002504400250440000000074114760372400021071 0ustar00dewhurstdewhurst00000000000000 ! meta-GGA test using the deorbitalised SCAN functional tasks 0 500 test .true. ! deorbitalised SCAN xctype 100 700 702 msmgmt 2 ngridk 4 4 4 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400017135 xustar0030 mtime=1740764416.561370799 30 atime=1740764416.561370799 30 ctime=1740764416.561370799 elk-10.4.5/tests-libxc/test_006/TEST_500.OUT_0000644002504400250440000000013514760372400021656 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 23.0893317752 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_510.OUT_0000644000000000000000000000012714760372400017142 xustar0029 mtime=1740764416.56337081 29 atime=1740764416.56337081 29 ctime=1740764416.56337081 elk-10.4.5/tests-libxc/test_006/TEST_510.OUT_0000644002504400250440000000014514760372400021660 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.280194018379E-01 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400017141 xustar0030 mtime=1740764416.564370815 30 atime=1740764416.564370815 30 ctime=1740764416.564370815 elk-10.4.5/tests-libxc/test_006/TEST_900.OUT_0000644002504400250440000000007014760372400021660 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 8873 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013114760372400017141 xustar0030 mtime=1740764416.566370825 29 atime=1740764416.56537082 30 ctime=1740764416.566370825 elk-10.4.5/tests-libxc/test_006/TEST_910.OUT_0000644002504400250440000000174114760372400021667 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 30 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.146981971254 5 0.146981971254 6 -0.146981971254 7 0.293963942509 8 0.293963942509 9 -0.293963942509 10 0.440945913763 11 0.440945913763 12 -0.440945913763 13 0.293963942509 14 0.00000000000 15 0.00000000000 16 0.440945913763 17 0.146981971254 18 -0.146981971254 19 0.587927885017 20 0.293963942509 21 -0.293963942509 22 0.587927885017 23 0.00000000000 24 0.00000000000 25 0.734909856272 26 0.146981971254 27 -0.146981971254 28 0.587927885017 29 0.293963942509 30 0.00000000000 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400017144 xustar0030 mtime=1740764416.567370831 30 atime=1740764416.567370831 30 ctime=1740764416.567370831 elk-10.4.5/tests-libxc/test_006/TEST_705.OUT_0000644002504400250440000000010114760372400021656 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400017134 xustar0030 mtime=1740764416.568370836 30 atime=1740764416.568370836 30 ctime=1740764416.568370836 elk-10.4.5/tests-libxc/test_006/TEST_400.OUT_0000644002504400250440000000014114760372400021652 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 63.9841091732 elk-10.4.5/tests-libxc/test_006/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400017130 xustar0030 mtime=1740764416.570370846 30 atime=1740764416.569370841 30 ctime=1740764416.570370846 elk-10.4.5/tests-libxc/test_006/TEST_000.OUT_0000644002504400250440000000012614760372400021651 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -4207.87180483 elk-10.4.5/tests-libxc/PaxHeaders/test_0010000644000000000000000000000013214760372400015160 xustar0030 mtime=1740764416.581370903 30 atime=1740764416.570370846 30 ctime=1740764416.581370903 elk-10.4.5/tests-libxc/test_001/0000755002504400250440000000000014760372400017757 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400017127 xustar0030 mtime=1740764416.572370857 30 atime=1740764416.572370857 30 ctime=1740764416.572370857 elk-10.4.5/tests-libxc/test_001/TEST_400.OUT_0000644002504400250440000000014114760372400021645 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 63.9847201933 elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400017123 xustar0030 mtime=1740764416.573370862 30 atime=1740764416.573370862 30 ctime=1740764416.573370862 elk-10.4.5/tests-libxc/test_001/TEST_000.OUT_0000644002504400250440000000012614760372400021644 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -4226.69914381 elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400017137 xustar0030 mtime=1740764416.575370872 30 atime=1740764416.574370867 30 ctime=1740764416.575370872 elk-10.4.5/tests-libxc/test_001/TEST_705.OUT_0000644002504400250440000000010114760372400021651 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 24 elk-10.4.5/tests-libxc/test_001/PaxHeaders/elk.in0000644000000000000000000000013214760372400016340 xustar0030 mtime=1740764416.576370877 30 atime=1740764416.576370877 30 ctime=1740764416.576370877 elk-10.4.5/tests-libxc/test_001/elk.in0000644002504400250440000000070514760372400021064 0ustar00dewhurstdewhurst00000000000000 ! meta-GGA test using the SCAN functional tasks 0 500 test .true. maxscl 2 ! SCAN xctype 100 263 267 ngridk 4 4 4 avec 5.3435 5.3435 0.0000 5.3435 0.0000 5.3435 0.0000 5.3435 5.3435 sppath '../../species/' atoms 2 : nspecies 'Ga.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'As.in' 1 0.25 0.25 0.25 elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400017134 xustar0030 mtime=1740764416.577370882 30 atime=1740764416.577370882 30 ctime=1740764416.577370882 elk-10.4.5/tests-libxc/test_001/TEST_900.OUT_0000644002504400250440000000007014760372400021653 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 8873 elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400017135 xustar0030 mtime=1740764416.579370893 30 atime=1740764416.578370888 30 ctime=1740764416.579370893 elk-10.4.5/tests-libxc/test_001/TEST_910.OUT_0000644002504400250440000000174114760372400021662 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 30 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.146981971254 5 0.146981971254 6 -0.146981971254 7 0.293963942509 8 0.293963942509 9 -0.293963942509 10 0.440945913763 11 0.440945913763 12 -0.440945913763 13 0.293963942509 14 0.00000000000 15 0.00000000000 16 0.440945913763 17 0.146981971254 18 -0.146981971254 19 0.587927885017 20 0.293963942509 21 -0.293963942509 22 0.587927885017 23 0.00000000000 24 0.00000000000 25 0.734909856272 26 0.146981971254 27 -0.146981971254 28 0.587927885017 29 0.293963942509 30 0.00000000000 elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400017130 xustar0030 mtime=1740764416.580370898 30 atime=1740764416.580370898 30 ctime=1740764416.580370898 elk-10.4.5/tests-libxc/test_001/TEST_500.OUT_0000644002504400250440000000013514760372400021651 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 0.738998992132E-04 elk-10.4.5/tests-libxc/test_001/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400017131 xustar0030 mtime=1740764416.581370903 30 atime=1740764416.581370903 30 ctime=1740764416.581370903 elk-10.4.5/tests-libxc/test_001/TEST_510.OUT_0000644002504400250440000000014514760372400021653 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.283945417886E-01 elk-10.4.5/tests-libxc/PaxHeaders/test_0020000644000000000000000000000013214760372400015161 xustar0030 mtime=1740764416.598370992 30 atime=1740764416.582370908 30 ctime=1740764416.598370992 elk-10.4.5/tests-libxc/test_002/0000755002504400250440000000000014760372400017760 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400017136 xustar0030 mtime=1740764416.584370919 30 atime=1740764416.583370914 30 ctime=1740764416.584370919 elk-10.4.5/tests-libxc/test_002/TEST_910.OUT_0000644002504400250440000001052214760372400021660 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 141 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.943421217294E-01 5 0.943421217294E-01 6 -0.943421217294E-01 7 0.188684243459 8 0.188684243459 9 -0.188684243459 10 0.283026365188 11 0.283026365188 12 -0.283026365188 13 0.377368486918 14 0.377368486918 15 -0.377368486918 16 0.471710608647 17 0.471710608647 18 -0.471710608647 19 0.188684243459 20 -0.308963289789E-17 21 0.308963289789E-17 22 0.283026365188 23 0.943421217294E-01 24 -0.943421217294E-01 25 0.377368486918 26 0.188684243459 27 -0.188684243459 28 0.471710608647 29 0.283026365188 30 -0.283026365188 31 0.566052730377 32 0.377368486918 33 -0.377368486918 34 0.660394852106 35 0.471710608647 36 -0.471710608647 37 0.754736973835 38 0.566052730377 39 -0.566052730377 40 0.849079095565 41 0.660394852106 42 -0.660394852106 43 0.943421217294 44 0.754736973835 45 -0.754736973835 46 0.377368486918 47 -0.617926579578E-17 48 0.617926579578E-17 49 0.471710608647 50 0.943421217294E-01 51 -0.943421217294E-01 52 0.566052730377 53 0.188684243459 54 -0.188684243459 55 0.660394852106 56 0.283026365188 57 -0.283026365188 58 0.754736973835 59 0.377368486918 60 -0.377368486918 61 0.849079095565 62 0.471710608647 63 -0.471710608647 64 0.943421217294 65 0.566052730377 66 -0.566052730377 67 0.566052730377 68 -0.215763098199E-16 69 0.215763098199E-16 70 0.660394852106 71 0.943421217294E-01 72 -0.943421217294E-01 73 0.754736973835 74 0.188684243459 75 -0.188684243459 76 0.849079095565 77 0.283026365188 78 -0.283026365188 79 0.943421217294 80 0.377368486918 81 -0.377368486918 82 0.754736973835 83 -0.123585315916E-16 84 0.123585315916E-16 85 0.849079095565 86 0.943421217294E-01 87 -0.943421217294E-01 88 0.943421217294 89 0.188684243459 90 -0.188684243459 91 0.943421217294 92 0.00000000000 93 0.00000000000 94 0.377368486918 95 0.188684243459 96 0.385437305256E-16 97 0.471710608647 98 0.283026365188 99 -0.943421217294E-01 100 0.566052730377 101 0.377368486918 102 -0.188684243459 103 0.660394852106 104 0.471710608647 105 -0.283026365188 106 0.566052730377 107 0.188684243459 108 -0.308963289789E-17 109 0.660394852106 110 0.283026365188 111 -0.943421217294E-01 112 0.754736973835 113 0.377368486918 114 -0.188684243459 115 0.849079095565 116 0.471710608647 117 -0.283026365188 118 0.943421217294 119 0.566052730377 120 -0.377368486918 121 0.754736973835 122 0.188684243459 123 0.385437305256E-16 124 0.849079095565 125 0.283026365188 126 -0.943421217294E-01 127 0.943421217294 128 0.377368486918 129 -0.188684243459 130 0.943421217294 131 0.188684243459 132 0.246659427177E-16 133 0.754736973835 134 0.377368486918 135 0.770874610511E-16 136 0.849079095565 137 0.471710608647 138 -0.943421217294E-01 139 0.943421217294 140 0.377368486918 141 0.493318854355E-16 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400017140 xustar0030 mtime=1740764416.585370924 30 atime=1740764416.585370924 30 ctime=1740764416.585370924 elk-10.4.5/tests-libxc/test_002/TEST_705.OUT_0000644002504400250440000000010114760372400021652 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 48 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400017135 xustar0030 mtime=1740764416.587370934 30 atime=1740764416.587370934 30 ctime=1740764416.587370934 elk-10.4.5/tests-libxc/test_002/TEST_900.OUT_0000644002504400250440000000007014760372400021654 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 2109 elk-10.4.5/tests-libxc/test_002/PaxHeaders/elk.in0000644000000000000000000000012714760372400016345 xustar0029 mtime=1740764416.58837094 29 atime=1740764416.58837094 29 ctime=1740764416.58837094 elk-10.4.5/tests-libxc/test_002/elk.in0000644002504400250440000000116414760372400021065 0ustar00dewhurstdewhurst00000000000000 ! Magnetic response of fcc nickel. tasks 0 330 500 test .true. xctype 100 532 12 fxctype 100 532 12 nempty 10 lorbcnd .true. emaxrf 1.5 gmaxrf 2.0 wplot 60 100 1 0 0.020 ! q-vector of response function vecql 0.1 0.3 0.0 ngridk 10 10 10 spinpol .true. bfieldc 0.0 0.0 0.01 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0 scale 3.33 sppath '../../species/' atoms 1 : nspecies 'Ni.in' : spfname 1 : natoms 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013014760372400017127 xustar0029 mtime=1740764416.59037095 30 atime=1740764416.589370945 29 ctime=1740764416.59037095 elk-10.4.5/tests-libxc/test_002/TEST_500.OUT_0000644002504400250440000000013514760372400021652 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 53.6684825720 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400017132 xustar0030 mtime=1740764416.591370955 30 atime=1740764416.591370955 30 ctime=1740764416.591370955 elk-10.4.5/tests-libxc/test_002/TEST_510.OUT_0000644002504400250440000000014514760372400021654 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.735335341146E-03 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_450.OUT_0000644000000000000000000000012714760372400017141 xustar0029 mtime=1740764416.59237096 29 atime=1740764416.59237096 29 ctime=1740764416.59237096 elk-10.4.5/tests-libxc/test_002/TEST_450.OUT_0000644002504400250440000000014014760372400021652 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 0.717126159005 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400017130 xustar0030 mtime=1740764416.594370971 30 atime=1740764416.594370971 30 ctime=1740764416.594370971 elk-10.4.5/tests-libxc/test_002/TEST_400.OUT_0000644002504400250440000000014114760372400021646 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 27.9937807060 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013214760372400017124 xustar0030 mtime=1740764416.595370976 30 atime=1740764416.595370976 30 ctime=1740764416.595370976 elk-10.4.5/tests-libxc/test_002/TEST_000.OUT_0000644002504400250440000000012614760372400021645 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -1517.12685219 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_700.OUT_0000644000000000000000000000013214760372400017133 xustar0030 mtime=1740764416.597370986 30 atime=1740764416.597370986 30 ctime=1740764416.597370986 elk-10.4.5/tests-libxc/test_002/TEST_700.OUT_0000644002504400250440000000301014760372400021647 0ustar00dewhurstdewhurst00000000000000'regularised Coulomb Green''s function (gclq)' 2 47 0.100000000000E-07 1 4156.52649632 2 538.808845910 3 122.281077681 4 53.2067305730 5 29.7036699563 6 18.9436528129 7 378.633726982 8 131.915119909 9 59.6996144004 10 33.1294509551 11 20.8866383293 12 24.1480573225 13 39.8247961001 14 76.6221168207 15 191.109192697 16 89.6935829837 17 52.8305196423 18 32.3142045935 19 21.1792161666 20 18.7172333061 21 28.0029635091 22 44.9516730037 23 39.4977235641 24 27.8283415094 25 19.6878350783 26 14.3061427077 27 19.7706217330 28 22.1479831303 29 17.0639418646 30 13.1063464662 31 14.1544228910 32 70.5026233452 33 40.4627055245 34 25.3002738051 35 17.0626173734 36 35.3392864088 37 23.9798340158 38 16.8448151671 39 18.9724996792 40 27.4485942715 41 20.7913378523 42 15.5388968693 43 14.2001311974 44 13.5917268552 45 17.6443345168 46 13.2018441244 47 12.1733944017 elk-10.4.5/tests-libxc/test_002/PaxHeaders/TEST_330.OUT_0000644000000000000000000000013214760372400017132 xustar0030 mtime=1740764416.599370997 30 atime=1740764416.598370992 30 ctime=1740764416.599370997 elk-10.4.5/tests-libxc/test_002/TEST_330.OUT_0000644002504400250440000000626314760372400021663 0ustar00dewhurstdewhurst00000000000000'transverse response function' 3 60 0.100000000000E-01 1 0.998379638103 -0.467081899810E-01 2 0.985180756592 -0.486121435801E-01 3 0.971843506256 -0.502917778030E-01 4 0.958042403744 -0.523396056059E-01 5 0.944143572025 -0.553584479821E-01 6 0.930670493023 -0.595166952371E-01 7 0.918109323018 -0.650682764058E-01 8 0.907886463992 -0.721448280335E-01 9 0.901807371088 -0.786866727966E-01 10 0.898321627708 -0.811720586567E-01 11 0.893653751550 -0.800135706156E-01 12 0.887661738837 -0.774263496615E-01 13 0.880575235727 -0.727973495539E-01 14 0.870428225992 -0.666569161928E-01 15 0.857024212378 -0.614103809668E-01 16 0.841779320658 -0.581913924777E-01 17 0.825724164568 -0.569665487790E-01 18 0.809287164177 -0.575761611653E-01 19 0.792689788614 -0.600986536437E-01 20 0.776277392537 -0.648833702002E-01 21 0.760892970120 -0.724267876591E-01 22 0.748315044258 -0.827661218680E-01 23 0.740787922788 -0.939009378496E-01 24 0.737730787871 -0.101618421255 25 0.734987112383 -0.104442894480 26 0.729936573781 -0.104015925655 27 0.720738376709 -0.102271639992 28 0.706959427144 -0.103097801593 29 0.691546871924 -0.109593992025 30 0.678318531128 -0.122162137966 31 0.670794555759 -0.139606665058 32 0.672164114764 -0.158449281420 33 0.682683625802 -0.173686235367 34 0.701546994495 -0.180556688928 35 0.722811655078 -0.171293132119 36 0.732187238460 -0.148097550179 37 0.725693102859 -0.124451756994 38 0.709791702646 -0.108097121624 39 0.690604342232 -0.999753164244E-01 40 0.671921664605 -0.990603049559E-01 41 0.656763381386 -0.103741301802 42 0.647470937691 -0.110643738071 43 0.643027771345 -0.115142063741 44 0.639136852599 -0.115900670834 45 0.633879262542 -0.115559819824 46 0.628469157657 -0.115070889442 47 0.622566054556 -0.113842613484 48 0.615817399714 -0.113032202407 49 0.609707137776 -0.112516449773 50 0.603363729293 -0.110638904146 51 0.594924436229 -0.108743367307 52 0.585474102507 -0.108819206058 53 0.576794555657 -0.110489163776 54 0.568855589839 -0.112590854912 55 0.561194573791 -0.115755787931 56 0.555816813981 -0.120142589093 57 0.553175271354 -0.122382534835 58 0.549293446713 -0.121383505828 59 0.542439312257 -0.120686568576 60 0.534966647236 -0.122643563142 elk-10.4.5/tests-libxc/PaxHeaders/test_0030000644000000000000000000000013014760372400015160 xustar0029 mtime=1740764416.61337107 30 atime=1740764416.599370997 29 ctime=1740764416.61337107 elk-10.4.5/tests-libxc/test_003/0000755002504400250440000000000014760372400017761 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/tests-libxc/test_003/PaxHeaders/elk.in0000644000000000000000000000013214760372400016342 xustar0030 mtime=1740764416.601371007 30 atime=1740764416.601371007 30 ctime=1740764416.601371007 elk-10.4.5/tests-libxc/test_003/elk.in0000644002504400250440000000111314760372400021060 0ustar00dewhurstdewhurst00000000000000 ! Test of Libxc GGA, spin-polarised and with forces. tasks 0 500 test .true. mixtype 1 xctype 100 101 130 tforce .true. ngridk 4 4 4 autoswidth .true. autolinengy .true. spinorb .true. cmagz .true. bfieldc 0.0 0.0 0.1 avec 0.5 0.5 0.0 0.0 1.0 0.0 0.0 0.0 1.0 scale1 6.8 scale2 6.8 scale3 7.0 sppath '../../species/' atoms 2 : nspecies 'Fe.in' : spfname 1 : natoms; atposl below 0.0 0.0 0.0 'Co.in' 1 0.1 0.51 0.48 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_510.OUT_0000644000000000000000000000013214760372400017133 xustar0030 mtime=1740764416.603371018 30 atime=1740764416.602371012 30 ctime=1740764416.603371018 elk-10.4.5/tests-libxc/test_003/TEST_510.OUT_0000644002504400250440000000014514760372400021655 0ustar00dewhurstdewhurst00000000000000'estimated indirect band gap' 2 1 0.200000000000E-01 1 0.259513297254E-03 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_500.OUT_0000644000000000000000000000013214760372400017132 xustar0030 mtime=1740764416.604371023 30 atime=1740764416.604371023 30 ctime=1740764416.604371023 elk-10.4.5/tests-libxc/test_003/TEST_500.OUT_0000644002504400250440000000013514760372400021653 0ustar00dewhurstdewhurst00000000000000'DOS at Fermi energy' 2 1 0.500000000000E-02 1 89.6047974015 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_910.OUT_0000644000000000000000000000013214760372400017137 xustar0030 mtime=1740764416.605371028 30 atime=1740764416.605371028 30 ctime=1740764416.605371028 elk-10.4.5/tests-libxc/test_003/TEST_910.OUT_0000644002504400250440000001357714760372400021676 0ustar00dewhurstdewhurst00000000000000'k-points (Cartesian)' 2 192 0.100000000000E-07 1 0.00000000000 2 0.00000000000 3 0.00000000000 4 0.461998919646 5 0.00000000000 6 0.00000000000 7 0.923997839291 8 0.00000000000 9 0.00000000000 10 1.38599675894 11 0.00000000000 12 0.00000000000 13 -0.230999459823 14 0.230999459823 15 0.00000000000 16 0.230999459823 17 0.230999459823 18 0.00000000000 19 0.692998379468 20 0.230999459823 21 0.00000000000 22 1.15499729911 23 0.230999459823 24 0.00000000000 25 -0.461998919646 26 0.461998919646 27 0.00000000000 28 0.00000000000 29 0.461998919646 30 0.00000000000 31 0.461998919646 32 0.461998919646 33 0.00000000000 34 0.923997839291 35 0.461998919646 36 0.00000000000 37 -0.692998379468 38 0.692998379468 39 0.00000000000 40 -0.230999459823 41 0.692998379468 42 0.00000000000 43 0.230999459823 44 0.692998379468 45 0.00000000000 46 0.692998379468 47 0.692998379468 48 0.00000000000 49 0.00000000000 50 0.00000000000 51 0.224399475256 52 0.461998919646 53 0.00000000000 54 0.224399475256 55 0.923997839291 56 0.00000000000 57 0.224399475256 58 1.38599675894 59 0.00000000000 60 0.224399475256 61 -0.230999459823 62 0.230999459823 63 0.224399475256 64 0.230999459823 65 0.230999459823 66 0.224399475256 67 0.692998379468 68 0.230999459823 69 0.224399475256 70 1.15499729911 71 0.230999459823 72 0.224399475256 73 -0.461998919646 74 0.461998919646 75 0.224399475256 76 0.00000000000 77 0.461998919646 78 0.224399475256 79 0.461998919646 80 0.461998919646 81 0.224399475256 82 0.923997839291 83 0.461998919646 84 0.224399475256 85 -0.692998379468 86 0.692998379468 87 0.224399475256 88 -0.230999459823 89 0.692998379468 90 0.224399475256 91 0.230999459823 92 0.692998379468 93 0.224399475256 94 0.692998379468 95 0.692998379468 96 0.224399475256 97 0.00000000000 98 0.00000000000 99 0.448798950513 100 0.461998919646 101 0.00000000000 102 0.448798950513 103 0.923997839291 104 0.00000000000 105 0.448798950513 106 1.38599675894 107 0.00000000000 108 0.448798950513 109 -0.230999459823 110 0.230999459823 111 0.448798950513 112 0.230999459823 113 0.230999459823 114 0.448798950513 115 0.692998379468 116 0.230999459823 117 0.448798950513 118 1.15499729911 119 0.230999459823 120 0.448798950513 121 -0.461998919646 122 0.461998919646 123 0.448798950513 124 0.00000000000 125 0.461998919646 126 0.448798950513 127 0.461998919646 128 0.461998919646 129 0.448798950513 130 0.923997839291 131 0.461998919646 132 0.448798950513 133 -0.692998379468 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0.673198425769 187 0.230999459823 188 0.692998379468 189 0.673198425769 190 0.692998379468 191 0.692998379468 192 0.673198425769 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_900.OUT_0000644000000000000000000000013214760372400017136 xustar0030 mtime=1740764416.607371038 30 atime=1740764416.607371038 30 ctime=1740764416.607371038 elk-10.4.5/tests-libxc/test_003/TEST_900.OUT_0000644002504400250440000000007014760372400021655 0ustar00dewhurstdewhurst00000000000000'number of G-vectors' 1 1 1 4735 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_705.OUT_0000644000000000000000000000013214760372400017141 xustar0030 mtime=1740764416.608371043 30 atime=1740764416.608371043 30 ctime=1740764416.608371043 elk-10.4.5/tests-libxc/test_003/TEST_705.OUT_0000644002504400250440000000010114760372400021653 0ustar00dewhurstdewhurst00000000000000'number of crystal symmetries' 1 1 1 1 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_450.OUT_0000644000000000000000000000013214760372400017136 xustar0030 mtime=1740764416.610371054 30 atime=1740764416.609371049 30 ctime=1740764416.610371054 elk-10.4.5/tests-libxc/test_003/TEST_450.OUT_0000644002504400250440000000014014760372400021653 0ustar00dewhurstdewhurst00000000000000'total moment magnitude' 2 1 0.100000000000E-02 1 2.91185321144 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_400.OUT_0000644000000000000000000000013214760372400017131 xustar0030 mtime=1740764416.611371059 30 atime=1740764416.611371059 30 ctime=1740764416.611371059 elk-10.4.5/tests-libxc/test_003/TEST_400.OUT_0000644002504400250440000000014114760372400021647 0ustar00dewhurstdewhurst00000000000000'calculated total charge' 2 1 0.100000000000E-05 1 52.9968688054 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_000.OUT_0000644000000000000000000000013014760372400017123 xustar0029 mtime=1740764416.61337107 30 atime=1740764416.612371064 29 ctime=1740764416.61337107 elk-10.4.5/tests-libxc/test_003/TEST_000.OUT_0000644002504400250440000000012614760372400021646 0ustar00dewhurstdewhurst00000000000000'total energy' 2 1 0.100000000000E-04 1 -2666.28748518 elk-10.4.5/tests-libxc/test_003/PaxHeaders/TEST_750.OUT_0000644000000000000000000000013214760372400017141 xustar0030 mtime=1740764416.614371075 30 atime=1740764416.614371075 30 ctime=1740764416.614371075 elk-10.4.5/tests-libxc/test_003/TEST_750.OUT_0000644002504400250440000000036114760372400021663 0ustar00dewhurstdewhurst00000000000000'total forces' 2 6 0.100000000000E-02 1 0.111310726684E-01 2 0.134717088689E-01 3 -0.113876480480E-01 4 -0.111310726684E-01 5 -0.134717088689E-01 6 0.113876480480E-01 elk-10.4.5/PaxHeaders/species0000644000000000000000000000013214760372400013013 xustar0030 mtime=1740764416.783371952 30 atime=1740764416.625371132 30 ctime=1740764416.783371952 elk-10.4.5/species/0000755002504400250440000000000014760372400015612 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/species/PaxHeaders/Ac.in0000644000000000000000000000013214760372400013743 xustar0030 mtime=1740764416.637371194 30 atime=1740764416.637371194 30 ctime=1740764416.637371194 elk-10.4.5/species/Ac.in0000644002504400250440000000425214760372400016470 0ustar00dewhurstdewhurst00000000000000 'Ac' : spsymb 'actinium' : spname -89.0000 : spzn 413795.6860 : spmass 0.212000E-06 3.0000 58.5155 800 : rminsp, rmt, rmaxsp, nrmt 26 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 1.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.8323 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4862 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6749 0 T elk-10.4.5/species/PaxHeaders/Ag.in0000644000000000000000000000013214760372400013747 xustar0030 mtime=1740764416.639371204 30 atime=1740764416.639371204 30 ctime=1740764416.639371204 elk-10.4.5/species/Ag.in0000644002504400250440000000356614760372400016503 0ustar00dewhurstdewhurst00000000000000 'Ag' : spsymb 'silver' : spname -47.0000 : spzn 196631.6997 : spmass 0.291730E-06 2.6000 49.0510 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.4920 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0961 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2735 0 T elk-10.4.5/species/PaxHeaders/Al.in0000644000000000000000000000013214760372400013754 xustar0030 mtime=1740764416.641371215 30 atime=1740764416.641371215 30 ctime=1740764416.641371215 elk-10.4.5/species/Al.in0000644002504400250440000000227614760372400016505 0ustar00dewhurstdewhurst00000000000000 'Al' : spsymb 'aluminium' : spname -13.0000 : spzn 49184.33492 : spmass 0.554700E-06 2.2000 57.4918 400 : rminsp, rmt, rmaxsp, nrmt 6 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 F 2 1 2 4.00000 F 3 0 1 2.00000 F 3 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5562 0 T elk-10.4.5/species/PaxHeaders/Am.in0000644000000000000000000000012714760372400013761 xustar0029 mtime=1740764416.64237122 29 atime=1740764416.64237122 29 ctime=1740764416.64237122 elk-10.4.5/species/Am.in0000644002504400250440000000453214760372400016503 0ustar00dewhurstdewhurst00000000000000 'Am' : spsymb 'americium' : spname -95.0000 : spzn 442961.9018 : spmass 0.205196E-06 3.0000 51.9446 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 3.00000 F 5 3 4 4.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0774 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8674 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7549 0 T elk-10.4.5/species/PaxHeaders/Ar.in0000644000000000000000000000013014760372400013760 xustar0029 mtime=1740764416.64437123 30 atime=1740764416.643371225 29 ctime=1740764416.64437123 elk-10.4.5/species/Ar.in0000644002504400250440000000233214760372400016504 0ustar00dewhurstdewhurst00000000000000 'Ar' : spsymb 'argon' : spname -18.0000 : spzn 72820.74919 : spmass 0.471405E-06 2.0000 28.6848 400 : rminsp, rmt, rmaxsp, nrmt 7 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8916 0 T elk-10.4.5/species/PaxHeaders/As.in0000644000000000000000000000013214760372400013763 xustar0030 mtime=1740764416.645371236 30 atime=1740764416.645371236 30 ctime=1740764416.645371236 elk-10.4.5/species/As.in0000644002504400250440000000321614760372400016507 0ustar00dewhurstdewhurst00000000000000 'As' : spsymb 'arsenic' : spname -33.0000 : spzn 136573.7219 : spmass 0.348155E-06 2.4000 42.0399 500 : rminsp, rmt, rmaxsp, nrmt 12 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 4 1 1 1.00000 F 4 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4917 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5401 0 T elk-10.4.5/species/PaxHeaders/At.in0000644000000000000000000000013214760372400013764 xustar0030 mtime=1740764416.646371241 30 atime=1740764416.646371241 30 ctime=1740764416.646371241 elk-10.4.5/species/At.in0000644002504400250440000000373614760372400016517 0ustar00dewhurstdewhurst00000000000000 'At' : spsymb 'astatine' : spname -85.0000 : spzn 382806.5818 : spmass 0.216930E-06 2.8000 39.4078 700 : rminsp, rmt, rmaxsp, nrmt 24 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 3.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.3831 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7106 0 T elk-10.4.5/species/PaxHeaders/Au.in0000644000000000000000000000013214760372400013765 xustar0030 mtime=1740764416.647371246 30 atime=1740764416.647371246 30 ctime=1740764416.647371246 elk-10.4.5/species/Au.in0000644002504400250440000000431614760372400016513 0ustar00dewhurstdewhurst00000000000000 'Au' : spsymb 'gold' : spname -79.0000 : spzn 359048.0559 : spmass 0.225018E-06 2.8000 39.2245 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 T 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.9275 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0422 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2406 0 T elk-10.4.5/species/PaxHeaders/Ba.in0000644000000000000000000000013214760372400013742 xustar0030 mtime=1740764416.649371256 30 atime=1740764416.648371251 30 ctime=1740764416.649371256 elk-10.4.5/species/Ba.in0000644002504400250440000000371214760372400016467 0ustar00dewhurstdewhurst00000000000000 'Ba' : spsymb 'barium' : spname -56.0000 : spzn 250331.8069 : spmass 0.267261E-06 2.8000 55.5566 700 : rminsp, rmt, rmaxsp, nrmt 18 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.2515 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2408 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6670 0 T elk-10.4.5/species/PaxHeaders/Be.in0000644000000000000000000000013214760372400013746 xustar0030 mtime=1740764416.650371261 30 atime=1740764416.650371261 30 ctime=1740764416.650371261 elk-10.4.5/species/Be.in0000644002504400250440000000167214760372400016476 0ustar00dewhurstdewhurst00000000000000 'Be' : spsymb 'beryllium' : spname -4.00000 : spzn 16428.20279 : spmass 0.100000E-05 1.8000 44.5601 300 : rminsp, rmt, rmaxsp, nrmt 2 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F elk-10.4.5/species/PaxHeaders/Bi.in0000644000000000000000000000013214760372400013752 xustar0030 mtime=1740764416.652371272 30 atime=1740764416.651371267 30 ctime=1740764416.652371272 elk-10.4.5/species/Bi.in0000644002504400250440000000373614760372400016505 0ustar00dewhurstdewhurst00000000000000 'Bi' : spsymb 'bismuth' : spname -83.0000 : spzn 380947.9282 : spmass 0.219529E-06 2.8000 45.2810 700 : rminsp, rmt, rmaxsp, nrmt 24 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 1.00000 F 6 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9498 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5393 0 T elk-10.4.5/species/PaxHeaders/B.in0000644000000000000000000000013214760372400013601 xustar0030 mtime=1740764416.653371277 30 atime=1740764416.653371277 30 ctime=1740764416.653371277 elk-10.4.5/species/B.in0000644002504400250440000000172614760372400016331 0ustar00dewhurstdewhurst00000000000000 'B' : spsymb 'boron' : spname -5.00000 : spzn 19707.24741 : spmass 0.894427E-06 1.8000 50.1216 300 : rminsp, rmt, rmaxsp, nrmt 3 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F elk-10.4.5/species/PaxHeaders/Bk.in0000644000000000000000000000013214760372400013754 xustar0030 mtime=1740764416.654371282 30 atime=1740764416.654371282 30 ctime=1740764416.654371282 elk-10.4.5/species/Bk.in0000644002504400250440000000453214760372400016502 0ustar00dewhurstdewhurst00000000000000 'Bk' : spsymb 'berkelium' : spname -97.0000 : spzn 450253.4557 : spmass 0.203069E-06 3.0000 52.0199 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 5.00000 F 5 3 4 4.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1057 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.9965 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7758 0 T elk-10.4.5/species/PaxHeaders/Br.in0000644000000000000000000000013214760372400013763 xustar0030 mtime=1740764416.656371293 30 atime=1740764416.656371293 30 ctime=1740764416.656371293 elk-10.4.5/species/Br.in0000644002504400250440000000321614760372400016507 0ustar00dewhurstdewhurst00000000000000 'Br' : spsymb 'bromine' : spname -35.0000 : spzn 145656.0815 : spmass 0.338062E-06 2.4000 34.9262 500 : rminsp, rmt, rmaxsp, nrmt 12 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 3.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.4430 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7453 0 T elk-10.4.5/species/PaxHeaders/Ca.in0000644000000000000000000000013214760372400013743 xustar0030 mtime=1740764416.657371298 30 atime=1740764416.657371298 30 ctime=1740764416.657371298 elk-10.4.5/species/Ca.in0000644002504400250440000000261214760372400016466 0ustar00dewhurstdewhurst00000000000000 'Ca' : spsymb 'calcium' : spname -20.0000 : spzn 73057.72469 : spmass 0.447214E-06 2.4000 50.3684 500 : rminsp, rmt, rmaxsp, nrmt 8 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7208 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0235 0 T elk-10.4.5/species/PaxHeaders/Cd.in0000644000000000000000000000013214760372400013746 xustar0030 mtime=1740764416.659371308 30 atime=1740764416.658371303 30 ctime=1740764416.659371308 elk-10.4.5/species/Cd.in0000644002504400250440000000334214760372400016472 0ustar00dewhurstdewhurst00000000000000 'Cd' : spsymb 'cadmium' : spname -48.0000 : spzn 204912.7175 : spmass 0.288675E-06 2.6000 41.8471 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.3934 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4270 0 T elk-10.4.5/species/PaxHeaders/Ce.in0000644000000000000000000000013214760372400013747 xustar0030 mtime=1740764416.660371313 30 atime=1740764416.660371313 30 ctime=1740764416.660371313 elk-10.4.5/species/Ce.in0000644002504400250440000000374614760372400016503 0ustar00dewhurstdewhurst00000000000000 'Ce' : spsymb 'cerium' : spname -58.0000 : spzn 255415.8429 : spmass 0.262613E-06 2.8000 75.2635 700 : rminsp, rmt, rmaxsp, nrmt 19 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 2.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.3797 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7361 0 T elk-10.4.5/species/PaxHeaders/Cf.in0000644000000000000000000000013214760372400013750 xustar0030 mtime=1740764416.662371324 30 atime=1740764416.662371324 30 ctime=1740764416.662371324 elk-10.4.5/species/Cf.in0000644002504400250440000000453214760372400016476 0ustar00dewhurstdewhurst00000000000000 'Cf' : spsymb 'californium' : spname -98.0000 : spzn 457545.0097 : spmass 0.202031E-06 3.0000 52.0569 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 4.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1183 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0620 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7850 0 T elk-10.4.5/species/PaxHeaders/C.in0000644000000000000000000000013214760372400013602 xustar0030 mtime=1740764416.664371334 30 atime=1740764416.664371334 30 ctime=1740764416.664371334 elk-10.4.5/species/C.in0000644002504400250440000000220614760372400016324 0ustar00dewhurstdewhurst00000000000000 'C' : spsymb 'carbon' : spname -6.00000 : spzn 21894.16672 : spmass 0.816497E-06 1.8000 39.9481 300 : rminsp, rmt, rmaxsp, nrmt 4 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 2 1 2 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5012 0 T elk-10.4.5/species/PaxHeaders/Cl.in0000644000000000000000000000013214760372400013756 xustar0030 mtime=1740764416.665371339 30 atime=1740764416.665371339 30 ctime=1740764416.665371339 elk-10.4.5/species/Cl.in0000644002504400250440000000233214760372400016500 0ustar00dewhurstdewhurst00000000000000 'Cl' : spsymb 'chlorine' : spname -17.0000 : spzn 64626.86545 : spmass 0.485071E-06 2.2000 33.0920 400 : rminsp, rmt, rmaxsp, nrmt 7 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 3.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7601 0 T elk-10.4.5/species/PaxHeaders/Cm.in0000644000000000000000000000013014760372400013755 xustar0029 mtime=1740764416.66737135 30 atime=1740764416.666371345 29 ctime=1740764416.66737135 elk-10.4.5/species/Cm.in0000644002504400250440000000456614760372400016514 0ustar00dewhurstdewhurst00000000000000 'Cm' : spsymb 'curium' : spname -96.0000 : spzn 450253.4557 : spmass 0.204124E-06 3.0000 55.3054 800 : rminsp, rmt, rmaxsp, nrmt 28 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 3.00000 F 5 3 4 4.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 1.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2184 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0481 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8489 0 T elk-10.4.5/species/PaxHeaders/Co.in0000644000000000000000000000013214760372400013761 xustar0030 mtime=1740764416.668371355 30 atime=1740764416.668371355 30 ctime=1740764416.668371355 elk-10.4.5/species/Co.in0000644002504400250440000000312614760372400016505 0ustar00dewhurstdewhurst00000000000000 'Co' : spsymb 'cobalt' : spname -27.0000 : spzn 107428.6517 : spmass 0.384900E-06 2.4000 40.1486 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 3.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.3834 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3072 0 T elk-10.4.5/species/PaxHeaders/Cr.in0000644000000000000000000000013114760372400013763 xustar0030 mtime=1740764416.670371365 29 atime=1740764416.66937136 30 ctime=1740764416.670371365 elk-10.4.5/species/Cr.in0000644002504400250440000000335214760372400016511 0ustar00dewhurstdewhurst00000000000000 'Cr' : spsymb 'chromium' : spname -24.0000 : spzn 94783.09194 : spmass 0.408248E-06 2.4000 51.1100 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 3.00000 F 3 2 3 2.00000 F 4 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.7020 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6530 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1134 0 T elk-10.4.5/species/PaxHeaders/Cs.in0000644000000000000000000000013214760372400013765 xustar0030 mtime=1740764416.671371371 30 atime=1740764416.671371371 30 ctime=1740764416.671371371 elk-10.4.5/species/Cs.in0000644002504400250440000000371214760372400016512 0ustar00dewhurstdewhurst00000000000000 'Cs' : spsymb 'caesium' : spname -55.0000 : spzn 242271.8144 : spmass 0.269680E-06 2.8000 68.3104 700 : rminsp, rmt, rmaxsp, nrmt 18 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.6912 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9872 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4810 0 T elk-10.4.5/species/PaxHeaders/Cu.in0000644000000000000000000000013214760372400013767 xustar0030 mtime=1740764416.672371376 30 atime=1740764416.672371376 30 ctime=1740764416.672371376 elk-10.4.5/species/Cu.in0000644002504400250440000000312614760372400016513 0ustar00dewhurstdewhurst00000000000000 'Cu' : spsymb 'copper' : spname -29.0000 : spzn 115837.2717 : spmass 0.371391E-06 2.4000 42.9740 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.6152 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1918 0 T elk-10.4.5/species/PaxHeaders/Dy.in0000644000000000000000000000013214760372400013774 xustar0030 mtime=1740764416.674371386 30 atime=1740764416.673371381 30 ctime=1740764416.674371386 elk-10.4.5/species/Dy.in0000644002504400250440000000422614760372400016522 0ustar00dewhurstdewhurst00000000000000 'Dy' : spsymb 'dysprosium' : spname -66.0000 : spzn 296219.3788 : spmass 0.246183E-06 2.8000 48.9249 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 4.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1037 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7987 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8849 0 T elk-10.4.5/species/PaxHeaders/elk.in0000644000000000000000000000013214760372400014173 xustar0030 mtime=1740764416.675371391 30 atime=1740764416.675371391 30 ctime=1740764416.675371391 elk-10.4.5/species/elk.in0000644002504400250440000006662314760372400016732 0ustar00dewhurstdewhurst00000000000000 ! This is a special input file for Elk which generates the default species ! files. No task is required: the code generates the file as soon as it ! encounters a 'species' block. Note the masses are the 'standard atomic weight' ! and are in relative atomic mass units (i.e. multiples of 1/12 times the mass ! of carbon-12); taken from J. S. Coursey, D. J. Schwab, and R. A. Dragoset ! (2005), Atomic Weights and Isotopic Compositions (version 2.4.1). species 1 : atomic number 'H' 'hydrogen' : symbol, name 1.00794 : standard atomic weight (units of 1/12 carbon-12) 1.4 : muffin-tin radius 1 : number of occupied states 1 0 1 1 : n, l, k, occupancy for each state species 2 'He' 'helium' 4.002602 1.4 1 1 0 1 2 species 3 'Li' 'lithium' 6.941 1.8 2 1 0 1 2 2 0 1 1 species 4 'Be' 'beryllium' 9.012182 1.8 2 1 0 1 2 2 0 1 2 species 5 'B' 'boron' 10.811 1.8 3 1 0 1 2 2 0 1 2 2 1 1 1 species 6 'C' 'carbon' 12.0107 1.8 4 1 0 1 2 2 0 1 2 2 1 1 1 2 1 2 1 species 7 'N' 'nitrogen' 14.0067 1.8 4 1 0 1 2 2 0 1 2 2 1 1 1 2 1 2 2 species 8 'O' 'oxygen' 15.9994 1.8 4 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 2 species 9 'F' 'fluorine' 18.9984032 2.0 4 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 3 species 10 'Ne' 'neon' 20.1797 1.6 4 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 species 11 'Na' 'sodium' 22.989770 2.2 5 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 1 species 12 'Mg' 'magnesium' 24.3050 2.2 5 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 species 13 'Al' 'aluminium' 26.981538 2.2 6 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 1 species 14 'Si' 'silicon' 28.0855 2.2 7 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 1 3 1 2 1 species 15 'P' 'phosphorus' 30.973761 2.2 7 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 1 3 1 2 2 species 16 'S' 'sulphur' 32.065 2.2 7 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 2 species 17 'Cl' 'chlorine' 35.453 2.2 7 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 3 species 18 'Ar' 'argon' 39.948 2.0 7 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 species 19 'K' 'potassium' 39.0983 2.4 8 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 4 0 1 1 species 20 'Ca' 'calcium' 40.078 2.4 8 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 4 0 1 2 species 21 'Sc' 'scandium' 44.955910 2.4 9 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 1 4 0 1 2 species 22 'Ti' 'titanium' 47.867 2.4 9 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 2 4 0 1 2 species 23 'V' 'vanadium' 50.9415 2.4 9 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 3 4 0 1 2 species 24 'Cr' 'chromium' 51.9961 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 3 3 2 3 2 4 0 1 1 species 25 'Mn' 'manganese' 54.938049 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 3 3 2 3 2 4 0 1 2 species 26 'Fe' 'iron' 55.845 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 2 4 0 1 2 species 27 'Co' 'cobalt' 58.933200 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 3 4 0 1 2 species 28 'Ni' 'nickel' 58.6934 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 4 4 0 1 2 species 29 'Cu' 'copper' 63.546 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 1 species 30 'Zn' 'zinc' 65.409 2.4 10 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 species 31 'Ga' 'gallium' 69.723 2.4 11 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 1 species 32 'Ge' 'germanium' 72.64 2.4 12 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 1 4 1 2 1 species 33 'As' 'arsenic' 74.92160 2.4 12 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 1 4 1 2 2 species 34 'Se' 'selenium' 78.96 2.4 12 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 2 species 35 'Br' 'bromine' 79.904 2.4 12 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 3 species 36 'Kr' 'krypton' 83.798 2.2 12 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 species 37 'Rb' 'rubidium' 85.4678 2.6 13 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 5 0 1 1 species 38 'Sr' 'strontium' 87.62 2.6 13 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 5 0 1 2 species 39 'Y' 'yttrium' 88.90585 2.6 14 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 1 5 0 1 2 species 40 'Zr' 'zirconium' 91.224 2.6 14 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 2 5 0 1 2 species 41 'Nb' 'niobium' 92.90638 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 3 4 2 3 1 5 0 1 1 species 42 'Mo' 'molybdenum' 95.94 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 3 4 2 3 2 5 0 1 1 species 43 'Tc' 'technetium' 98.0 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 2 5 0 1 1 species 44 'Ru' 'ruthenium' 101.07 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 3 5 0 1 1 species 45 'Rh' 'rhodium' 102.90550 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 4 5 0 1 1 species 46 'Pd' 'palladium' 106.42 2.6 14 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 species 47 'Ag' 'silver' 107.8682 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 1 species 48 'Cd' 'cadmium' 112.411 2.6 15 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 species 49 'In' 'indium' 114.818 2.6 16 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 1 species 50 'Sn' 'tin' 118.710 2.6 17 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 1 5 1 2 1 species 51 'Sb' 'antimony' 121.760 2.6 17 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 1 5 1 2 2 species 52 'Te' 'tellurium' 127.60 2.6 17 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 2 5 1 2 2 species 53 'I' 'iodine' 126.90447 2.6 17 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 2 5 1 2 3 species 54 'Xe' 'xenon' 131.293 2.4 17 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 2 5 1 2 4 species 55 'Cs' 'caesium' 132.90545 2.8 18 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 1 species 56 'Ba' 'barium' 137.327 2.8 18 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 57 'La' 'lanthanum' 138.9055 2.8 19 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 1 6 0 1 2 species 58 'Ce' 'cerium' 140.116 2.8 19 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 2 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 59 'Pr' 'praseodymium' 140.90765 2.8 19 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 3 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 60 'Nd' 'neodymium' 144.24 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 3 4 3 4 1 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 61 'Pm' 'promethium' 145.0 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 3 4 3 4 2 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 62 'Sm' 'samarium' 150.36 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 3 4 3 4 3 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 63 'Eu' 'europium' 151.964 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 3 4 3 4 4 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 64 'Gd' 'gadolinium' 157.25 2.8 21 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 3 4 3 4 4 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 1 6 0 1 2 species 65 'Tb' 'terbium' 158.92534 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 5 4 3 4 4 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 66 'Dy' 'dysprosium' 162.500 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 4 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 67 'Ho' 'holmium' 164.93032 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 5 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 68 'Er' 'erbium' 167.259 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 6 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 69 'Tm' 'thulium' 168.93421 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 7 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 70 'Yb' 'ytterbium' 173.04 2.8 20 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 6 0 1 2 species 71 'Lu' 'lutetium' 174.967 2.8 21 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 1 6 0 1 2 species 72 'Hf' 'hafnium' 178.49 2.8 21 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 2 6 0 1 2 species 73 'Ta' 'tantalum' 180.9479 2.8 21 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 3 6 0 1 2 species 74 'W' 'tungsten' 183.84 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 3 5 2 3 1 6 0 1 2 species 75 'Re' 'rhenium' 186.207 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 3 5 2 3 2 6 0 1 2 species 76 'Os' 'osmium' 190.23 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 2 6 0 1 2 species 77 'Ir' 'iridium' 192.217 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 3 6 0 1 2 species 78 'Pt' 'platinum' 195.078 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 5 6 0 1 1 species 79 'Au' 'gold' 196.96655 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 1 species 80 'Hg' 'mercury' 200.59 2.8 22 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 species 81 'Tl' 'thallium' 204.3833 2.8 23 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 1 species 82 'Pb' 'lead' 207.2 2.8 24 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 1 6 1 2 1 species 83 'Bi' 'bismuth' 208.98038 2.8 24 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 1 6 1 2 2 species 84 'Po' 'polonium' 209.0 2.8 24 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 2 species 85 'At' 'astatine' 210.0 2.8 24 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 3 species 86 'Rn' 'radon' 222.0 2.6 24 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 4 species 87 'Fr' 'francium' 223.0 3.0 25 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 1 species 88 'Ra' 'radium' 226.0 3.0 25 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 89 'Ac' 'actinium' 227.0 3.0 26 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 1 7 0 1 2 species 90 'Th' 'thorium' 232.0381 3.0 26 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 2 7 0 1 2 species 91 'Pa' 'protactinium' 231.03588 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 2 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 1 7 0 1 2 species 92 'U' 'uranium' 238.02891 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 3 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 1 7 0 1 2 species 93 'Np' 'neptunium' 237.0 3.0 28 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 3 5 3 4 1 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 1 7 0 1 2 species 94 'Pu' 'plutonium' 244.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 3 5 3 4 3 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 95 'Am' 'americium' 243.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 3 5 3 4 4 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 96 'Cm' 'curium' 247.0 3.0 28 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 3 5 3 4 4 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 1 7 0 1 2 species 97 'Bk' 'berkelium' 247.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 5 5 3 4 4 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 98 'Cf' 'californium' 251.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 4 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 99 'Es' 'einsteinium' 252.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 5 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 100 'Fm' 'fermium' 257.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 6 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 101 'Md' 'mendelevium' 258.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 7 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 102 'No' 'nobelium' 259.0 3.0 27 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 8 6 0 1 2 6 1 1 2 6 1 2 4 7 0 1 2 species 103 'Lr' 'lawrencium' 262.0 3.0 28 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 8 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 1 7 0 1 2 species 104 'Rf' 'rutherfordium' 261.0 3.0 28 1 0 1 2 2 0 1 2 2 1 1 2 2 1 2 4 3 0 1 2 3 1 1 2 3 1 2 4 3 2 2 4 3 2 3 6 4 0 1 2 4 1 1 2 4 1 2 4 4 2 2 4 4 2 3 6 4 3 3 6 4 3 4 8 5 0 1 2 5 1 1 2 5 1 2 4 5 2 2 4 5 2 3 6 5 3 3 6 5 3 4 8 6 0 1 2 6 1 1 2 6 1 2 4 6 2 2 2 7 0 1 2 elk-10.4.5/species/PaxHeaders/Er.in0000644000000000000000000000013214760372400013766 xustar0030 mtime=1740764416.677371402 30 atime=1740764416.677371402 30 ctime=1740764416.677371402 elk-10.4.5/species/Er.in0000644002504400250440000000422614760372400016514 0ustar00dewhurstdewhurst00000000000000 'Er' : spsymb 'erbium' : spname -68.0000 : spzn 304894.5051 : spmass 0.242536E-06 2.8000 49.0284 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 6.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1037 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.9077 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9177 0 T elk-10.4.5/species/PaxHeaders/Es.in0000644000000000000000000000013214760372400013767 xustar0030 mtime=1740764416.678371407 30 atime=1740764416.678371407 30 ctime=1740764416.678371407 elk-10.4.5/species/Es.in0000644002504400250440000000453214760372400016515 0ustar00dewhurstdewhurst00000000000000 'Es' : spsymb 'einsteinium' : spname -99.0000 : spzn 459367.8982 : spmass 0.201008E-06 3.0000 51.0277 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 5.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1339 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.1315 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7952 0 T elk-10.4.5/species/PaxHeaders/Eu.in0000644000000000000000000000013214760372400013771 xustar0030 mtime=1740764416.680371417 30 atime=1740764416.679371412 30 ctime=1740764416.680371417 elk-10.4.5/species/Eu.in0000644002504400250440000000422614760372400016517 0ustar00dewhurstdewhurst00000000000000 'Eu' : spsymb 'europium' : spname -63.0000 : spzn 277013.4257 : spmass 0.251976E-06 2.8000 52.2803 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 3.00000 F 4 3 4 4.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0972 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6436 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8355 0 T elk-10.4.5/species/PaxHeaders/Fe.in0000644000000000000000000000013214760372400013752 xustar0030 mtime=1740764416.681371422 30 atime=1740764416.681371422 30 ctime=1740764416.681371422 elk-10.4.5/species/Fe.in0000644002504400250440000000335214760372400016477 0ustar00dewhurstdewhurst00000000000000 'Fe' : spsymb 'iron' : spname -26.0000 : spzn 101799.2074 : spmass 0.392232E-06 2.4000 42.6274 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 2.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.4344 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.1817 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2816 0 T elk-10.4.5/species/PaxHeaders/F.in0000644000000000000000000000013214760372400013605 xustar0030 mtime=1740764416.682371428 30 atime=1740764416.682371428 30 ctime=1740764416.682371428 elk-10.4.5/species/F.in0000644002504400250440000000243214760372400016330 0ustar00dewhurstdewhurst00000000000000 'F' : spsymb 'fluorine' : spname -9.00000 : spzn 34631.97042 : spmass 0.666667E-06 2.0000 27.0542 300 : rminsp, rmt, rmaxsp, nrmt 4 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 3.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0894 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4142 0 T elk-10.4.5/species/PaxHeaders/Fm.in0000644000000000000000000000013214760372400013762 xustar0030 mtime=1740764416.684371438 30 atime=1740764416.683371433 30 ctime=1740764416.684371438 elk-10.4.5/species/Fm.in0000644002504400250440000000453214760372400016510 0ustar00dewhurstdewhurst00000000000000 'Fm' : spsymb 'fermium' : spname -100.000 : spzn 468482.3406 : spmass 0.200000E-06 3.0000 55.4667 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1486 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.2021 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8046 0 T elk-10.4.5/species/PaxHeaders/Fr.in0000644000000000000000000000013214760372400013767 xustar0030 mtime=1740764416.685371443 30 atime=1740764416.685371443 30 ctime=1740764416.685371443 elk-10.4.5/species/Fr.in0000644002504400250440000000421614760372400016514 0ustar00dewhurstdewhurst00000000000000 'Fr' : spsymb 'francium' : spname -87.0000 : spzn 406504.1321 : spmass 0.214423E-06 3.0000 70.3136 800 : rminsp, rmt, rmaxsp, nrmt 25 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0328 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0471 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4089 0 T elk-10.4.5/species/PaxHeaders/Ga.in0000644000000000000000000000013214760372400013747 xustar0030 mtime=1740764416.686371448 30 atime=1740764416.686371448 30 ctime=1740764416.686371448 elk-10.4.5/species/Ga.in0000644002504400250440000000273614760372400016501 0ustar00dewhurstdewhurst00000000000000 'Ga' : spsymb 'gallium' : spname -31.0000 : spzn 127097.2538 : spmass 0.359211E-06 2.4000 55.5610 500 : rminsp, rmt, rmaxsp, nrmt 11 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 4 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7036 0 T elk-10.4.5/species/PaxHeaders/Gd.in0000644000000000000000000000013214760372400013752 xustar0030 mtime=1740764416.688371459 30 atime=1740764416.687371454 30 ctime=1740764416.688371459 elk-10.4.5/species/Gd.in0000644002504400250440000000426214760372400016500 0ustar00dewhurstdewhurst00000000000000 'Gd' : spsymb 'gadolinium' : spname -64.0000 : spzn 286649.2142 : spmass 0.250000E-06 2.8000 51.1390 700 : rminsp, rmt, rmaxsp, nrmt 21 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 3.00000 F 4 3 4 4.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 1.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3108 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8262 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9546 0 T elk-10.4.5/species/PaxHeaders/Ge.in0000644000000000000000000000013214760372400013753 xustar0030 mtime=1740764416.689371464 30 atime=1740764416.689371464 30 ctime=1740764416.689371464 elk-10.4.5/species/Ge.in0000644002504400250440000000321614760372400016477 0ustar00dewhurstdewhurst00000000000000 'Ge' : spsymb 'germanium' : spname -32.0000 : spzn 132414.6195 : spmass 0.353553E-06 2.4000 46.1060 500 : rminsp, rmt, rmaxsp, nrmt 12 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 4 1 1 1.00000 F 4 1 2 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0759 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4380 0 T elk-10.4.5/species/PaxHeaders/He.in0000644000000000000000000000013214760372400013754 xustar0030 mtime=1740764416.690371469 30 atime=1740764416.690371469 30 ctime=1740764416.690371469 elk-10.4.5/species/He.in0000644002504400250440000000206214760372400016476 0ustar00dewhurstdewhurst00000000000000 'He' : spsymb 'helium' : spname -2.00000 : spzn 7296.297095 : spmass 0.141421E-05 1.4000 24.1776 200 : rminsp, rmt, rmaxsp, nrmt 1 : nstsp 1 0 1 2.00000 F : nsp, lsp, ksp, occsp, spcore 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5703 0 T elk-10.4.5/species/PaxHeaders/Hf.in0000644000000000000000000000013014760372400013753 xustar0029 mtime=1740764416.69237148 30 atime=1740764416.691371474 29 ctime=1740764416.69237148 elk-10.4.5/species/Hf.in0000644002504400250440000000426214760372400016503 0ustar00dewhurstdewhurst00000000000000 'Hf' : spsymb 'hafnium' : spname -72.0000 : spzn 325367.3656 : spmass 0.235702E-06 2.8000 49.2272 700 : rminsp, rmt, rmaxsp, nrmt 21 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 2.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5852 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.4529 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2221 0 T elk-10.4.5/species/PaxHeaders/Hg.in0000644000000000000000000000013214760372400013756 xustar0030 mtime=1740764416.693371485 30 atime=1740764416.693371485 30 ctime=1740764416.693371485 elk-10.4.5/species/Hg.in0000644002504400250440000000364614760372400016511 0ustar00dewhurstdewhurst00000000000000 'Hg' : spsymb 'mercury' : spname -80.0000 : spzn 365653.2012 : spmass 0.223607E-06 2.8000 37.4626 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.2710 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3442 0 T elk-10.4.5/species/PaxHeaders/H.in0000644000000000000000000000013114760372400013606 xustar0030 mtime=1740764416.695371495 29 atime=1740764416.69437149 30 ctime=1740764416.695371495 elk-10.4.5/species/H.in0000644002504400250440000000163614760372400016337 0ustar00dewhurstdewhurst00000000000000 'H' : spsymb 'hydrogen' : spname -1.00000 : spzn 1837.362219 : spmass 0.200000E-05 1.4000 36.6488 200 : rminsp, rmt, rmaxsp, nrmt 1 : nstsp 1 0 1 1.00000 F : nsp, lsp, ksp, occsp, spcore 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F elk-10.4.5/species/PaxHeaders/Ho.in0000644000000000000000000000012414760372400013767 xustar0028 mtime=1740764416.6963715 28 atime=1740764416.6963715 28 ctime=1740764416.6963715 elk-10.4.5/species/Ho.in0000644002504400250440000000422614760372400016514 0ustar00dewhurstdewhurst00000000000000 'Ho' : spsymb 'holmium' : spname -67.0000 : spzn 300649.5811 : spmass 0.244339E-06 2.8000 51.3086 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 5.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1044 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8527 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9014 0 T elk-10.4.5/species/PaxHeaders/I.in0000644000000000000000000000013214760372400013610 xustar0030 mtime=1740764416.697371505 30 atime=1740764416.697371505 30 ctime=1740764416.697371505 elk-10.4.5/species/I.in0000644002504400250440000000343214760372400016334 0ustar00dewhurstdewhurst00000000000000 'I' : spsymb 'iodine' : spname -53.0000 : spzn 231332.6970 : spmass 0.274721E-06 2.6000 41.0205 600 : rminsp, rmt, rmaxsp, nrmt 17 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 3.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8184 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6456 0 T elk-10.4.5/species/PaxHeaders/In.in0000644000000000000000000000013214760372400013766 xustar0030 mtime=1740764416.699371516 30 atime=1740764416.699371516 30 ctime=1740764416.699371516 elk-10.4.5/species/In.in0000644002504400250440000000337614760372400016521 0ustar00dewhurstdewhurst00000000000000 'In' : spsymb 'indium' : spname -49.0000 : spzn 209300.4100 : spmass 0.285714E-06 2.6000 56.2447 600 : rminsp, rmt, rmaxsp, nrmt 16 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.7840 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6687 0 T elk-10.4.5/species/PaxHeaders/Ir.in0000644000000000000000000000013214760372400013772 xustar0030 mtime=1740764416.700371521 30 atime=1740764416.700371521 30 ctime=1740764416.700371521 elk-10.4.5/species/Ir.in0000644002504400250440000000431614760372400016520 0ustar00dewhurstdewhurst00000000000000 'Ir' : spsymb 'iridium' : spname -77.0000 : spzn 350390.1559 : spmass 0.227921E-06 2.8000 41.0330 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 T 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 4.00000 F 5 2 3 3.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.2294 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8716 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2478 0 T elk-10.4.5/species/PaxHeaders/K.in0000644000000000000000000000013214760372400013612 xustar0030 mtime=1740764416.702371532 30 atime=1740764416.701371526 30 ctime=1740764416.702371532 elk-10.4.5/species/K.in0000644002504400250440000000261214760372400016335 0ustar00dewhurstdewhurst00000000000000 'K' : spsymb 'potassium' : spname -19.0000 : spzn 71271.84084 : spmass 0.458831E-06 2.4000 62.3191 500 : rminsp, rmt, rmaxsp, nrmt 8 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 4 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2928 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6889 0 T elk-10.4.5/species/PaxHeaders/Kr.in0000644000000000000000000000013214760372400013774 xustar0030 mtime=1740764416.703371537 30 atime=1740764416.703371537 30 ctime=1740764416.703371537 elk-10.4.5/species/Kr.in0000644002504400250440000000321614760372400016520 0ustar00dewhurstdewhurst00000000000000 'Kr' : spsymb 'krypton' : spname -36.0000 : spzn 152754.4092 : spmass 0.333333E-06 2.2000 31.7038 500 : rminsp, rmt, rmaxsp, nrmt 12 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.9818 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8532 0 T elk-10.4.5/species/PaxHeaders/La.in0000644000000000000000000000013214760372400013754 xustar0030 mtime=1740764416.704371542 30 atime=1740764416.704371542 30 ctime=1740764416.704371542 elk-10.4.5/species/La.in0000644002504400250440000000352214760372400016500 0ustar00dewhurstdewhurst00000000000000 'La' : spsymb 'lanthanum' : spname -57.0000 : spzn 253209.2364 : spmass 0.264906E-06 2.8000 50.7129 700 : rminsp, rmt, rmaxsp, nrmt 19 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 1.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4321 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7953 0 T elk-10.4.5/species/PaxHeaders/Li.in0000644000000000000000000000013214760372400013764 xustar0030 mtime=1740764416.706371552 30 atime=1740764416.706371552 30 ctime=1740764416.706371552 elk-10.4.5/species/Li.in0000644002504400250440000000211614760372400016506 0ustar00dewhurstdewhurst00000000000000 'Li' : spsymb 'lithium' : spname -3.00000 : spzn 12652.66897 : spmass 0.115470E-05 1.8000 57.7730 300 : rminsp, rmt, rmaxsp, nrmt 2 : nstsp 1 0 1 2.00000 F : nsp, lsp, ksp, occsp, spcore 2 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8784 0 T elk-10.4.5/species/PaxHeaders/Lr.in0000644000000000000000000000013214760372400013775 xustar0030 mtime=1740764416.708371563 30 atime=1740764416.707371557 30 ctime=1740764416.708371563 elk-10.4.5/species/Lr.in0000644002504400250440000000456614760372400016532 0ustar00dewhurstdewhurst00000000000000 'Lr' : spsymb 'lawrencium' : spname -103.000 : spzn 477596.7830 : spmass 0.197066E-06 3.0000 68.3662 800 : rminsp, rmt, rmaxsp, nrmt 28 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 8.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 1.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3668 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5853 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9447 0 T elk-10.4.5/species/PaxHeaders/Lu.in0000644000000000000000000000013214760372400014000 xustar0030 mtime=1740764416.709371568 30 atime=1740764416.709371568 30 ctime=1740764416.709371568 elk-10.4.5/species/Lu.in0000644002504400250440000000426214760372400016526 0ustar00dewhurstdewhurst00000000000000 'Lu' : spsymb 'lutetium' : spname -71.0000 : spzn 318945.3295 : spmass 0.237356E-06 2.8000 60.6496 700 : rminsp, rmt, rmaxsp, nrmt 21 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 1.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3291 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.2383 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0908 0 T elk-10.4.5/species/PaxHeaders/Md.in0000644000000000000000000000013214760372400013760 xustar0030 mtime=1740764416.710371573 30 atime=1740764416.710371573 30 ctime=1740764416.710371573 elk-10.4.5/species/Md.in0000644002504400250440000000453214760372400016506 0ustar00dewhurstdewhurst00000000000000 'Md' : spsymb 'mendelevium' : spname -101.000 : spzn 470305.2291 : spmass 0.199007E-06 3.0000 49.0271 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 7.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1623 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.2742 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8134 0 T elk-10.4.5/species/PaxHeaders/Mg.in0000644000000000000000000000013214760372400013763 xustar0030 mtime=1740764416.712371583 30 atime=1740764416.712371583 30 ctime=1740764416.712371583 elk-10.4.5/species/Mg.in0000644002504400250440000000246614760372400016515 0ustar00dewhurstdewhurst00000000000000 'Mg' : spsymb 'magnesium' : spname -12.0000 : spzn 44305.30462 : spmass 0.577350E-06 2.2000 45.4518 400 : rminsp, rmt, rmaxsp, nrmt 5 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 4.00000 F 3 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.9139 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7134 0 T elk-10.4.5/species/PaxHeaders/Mn.in0000644000000000000000000000013214760372400013772 xustar0030 mtime=1740764416.713371589 30 atime=1740764416.713371589 30 ctime=1740764416.713371589 elk-10.4.5/species/Mn.in0000644002504400250440000000335214760372400016517 0ustar00dewhurstdewhurst00000000000000 'Mn' : spsymb 'manganese' : spname -25.0000 : spzn 100145.9369 : spmass 0.400000E-06 2.4000 41.1948 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 3.00000 F 3 2 3 2.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.1372 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.9857 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2553 0 T elk-10.4.5/species/PaxHeaders/Mo.in0000644000000000000000000000013214760372400013773 xustar0030 mtime=1740764416.714371594 30 atime=1740764416.714371594 30 ctime=1740764416.714371594 elk-10.4.5/species/Mo.in0000644002504400250440000000356614760372400016527 0ustar00dewhurstdewhurst00000000000000 'Mo' : spsymb 'molybdenum' : spname -42.0000 : spzn 174887.9212 : spmass 0.308607E-06 2.6000 48.6428 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 3.00000 F 4 2 3 2.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.3643 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.3863 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1404 0 T elk-10.4.5/species/PaxHeaders/Na.in0000644000000000000000000000013214760372400013756 xustar0030 mtime=1740764416.716371604 30 atime=1740764416.716371604 30 ctime=1740764416.716371604 elk-10.4.5/species/Na.in0000644002504400250440000000246614760372400016510 0ustar00dewhurstdewhurst00000000000000 'Na' : spsymb 'sodium' : spname -11.0000 : spzn 41907.78700 : spmass 0.603023E-06 2.2000 56.6436 400 : rminsp, rmt, rmaxsp, nrmt 5 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 4.00000 F 3 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0701 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0570 0 T elk-10.4.5/species/PaxHeaders/Nb.in0000644000000000000000000000013214760372400013757 xustar0030 mtime=1740764416.717371609 30 atime=1740764416.717371609 30 ctime=1740764416.717371609 elk-10.4.5/species/Nb.in0000644002504400250440000000356614760372400016513 0ustar00dewhurstdewhurst00000000000000 'Nb' : spsymb 'niobium' : spname -41.0000 : spzn 169357.9703 : spmass 0.312348E-06 2.6000 49.8649 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 3.00000 F 4 2 3 1.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.1446 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2440 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1141 0 T elk-10.4.5/species/PaxHeaders/Nd.in0000644000000000000000000000013214760372400013761 xustar0030 mtime=1740764416.718371615 30 atime=1740764416.718371615 30 ctime=1740764416.718371615 elk-10.4.5/species/Nd.in0000644002504400250440000000422614760372400016507 0ustar00dewhurstdewhurst00000000000000 'Nd' : spsymb 'neodymium' : spname -60.0000 : spzn 262933.4350 : spmass 0.258199E-06 2.8000 57.1546 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 3.00000 F 4 3 4 1.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0620 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4878 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7795 0 T elk-10.4.5/species/PaxHeaders/Ne.in0000644000000000000000000000013214760372400013762 xustar0030 mtime=1740764416.720371625 30 atime=1740764416.720371625 30 ctime=1740764416.720371625 elk-10.4.5/species/Ne.in0000644002504400250440000000243214760372400016505 0ustar00dewhurstdewhurst00000000000000 'Ne' : spsymb 'neon' : spname -10.0000 : spzn 36785.34276 : spmass 0.632456E-06 1.6000 24.5143 300 : rminsp, rmt, rmaxsp, nrmt 4 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 4.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.3272 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4961 0 T elk-10.4.5/species/PaxHeaders/Ni.in0000644000000000000000000000012714760372400013772 xustar0029 mtime=1740764416.72137163 29 atime=1740764416.72137163 29 ctime=1740764416.72137163 elk-10.4.5/species/Ni.in0000644002504400250440000000312614760372400016512 0ustar00dewhurstdewhurst00000000000000 'Ni' : spsymb 'nickel' : spname -28.0000 : spzn 106991.5230 : spmass 0.377964E-06 2.4000 42.8623 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 4.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5905 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3317 0 T elk-10.4.5/species/PaxHeaders/N.in0000644000000000000000000000013014760372400013613 xustar0029 mtime=1740764416.72337164 30 atime=1740764416.722371635 29 ctime=1740764416.72337164 elk-10.4.5/species/N.in0000644002504400250440000000220614760372400016337 0ustar00dewhurstdewhurst00000000000000 'N' : spsymb 'nitrogen' : spname -7.00000 : spzn 25532.65214 : spmass 0.755929E-06 1.8000 34.9411 300 : rminsp, rmt, rmaxsp, nrmt 4 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 1.00000 F 2 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6770 0 T elk-10.4.5/species/PaxHeaders/No.in0000644000000000000000000000013214760372400013774 xustar0030 mtime=1740764416.724371646 30 atime=1740764416.724371646 30 ctime=1740764416.724371646 elk-10.4.5/species/No.in0000644002504400250440000000453214760372400016522 0ustar00dewhurstdewhurst00000000000000 'No' : spsymb 'nobelium' : spname -102.000 : spzn 472128.1176 : spmass 0.198030E-06 3.0000 49.0598 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 8.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1751 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.3481 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8216 0 T elk-10.4.5/species/PaxHeaders/Np.in0000644000000000000000000000013214760372400013775 xustar0030 mtime=1740764416.725371651 30 atime=1740764416.725371651 30 ctime=1740764416.725371651 elk-10.4.5/species/Np.in0000644002504400250440000000456614760372400016532 0ustar00dewhurstdewhurst00000000000000 'Np' : spsymb 'neptunium' : spname -93.0000 : spzn 432024.5709 : spmass 0.207390E-06 3.0000 54.0533 800 : rminsp, rmt, rmaxsp, nrmt 28 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 3.00000 F 5 3 4 1.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 1.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1316 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8240 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7920 0 T elk-10.4.5/species/PaxHeaders/O.in0000644000000000000000000000013214760372400013616 xustar0030 mtime=1740764416.727371661 30 atime=1740764416.726371656 30 ctime=1740764416.727371661 elk-10.4.5/species/O.in0000644002504400250440000000220614760372400016340 0ustar00dewhurstdewhurst00000000000000 'O' : spsymb 'oxygen' : spname -8.00000 : spzn 29165.12202 : spmass 0.707107E-06 1.8000 30.4661 300 : rminsp, rmt, rmaxsp, nrmt 4 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 F 2 1 1 2.00000 F 2 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8728 0 T elk-10.4.5/species/PaxHeaders/Os.in0000644000000000000000000000013214760372400014001 xustar0030 mtime=1740764416.728371667 30 atime=1740764416.728371667 30 ctime=1740764416.728371667 elk-10.4.5/species/Os.in0000644002504400250440000000454214760372400016530 0ustar00dewhurstdewhurst00000000000000 'Os' : spsymb 'osmium' : spname -76.0000 : spzn 346768.0765 : spmass 0.229416E-06 2.8000 47.1620 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 4.00000 F 5 2 3 2.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 8 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8559 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.3540 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7397 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2159 0 T elk-10.4.5/species/PaxHeaders/Pa.in0000644000000000000000000000013214760372400013760 xustar0030 mtime=1740764416.729371672 30 atime=1740764416.729371672 30 ctime=1740764416.729371672 elk-10.4.5/species/Pa.in0000644002504400250440000000430614760372400016505 0ustar00dewhurstdewhurst00000000000000 'Pa' : spsymb 'protactinium' : spname -91.0000 : spzn 421152.6452 : spmass 0.209657E-06 3.0000 62.3511 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 2.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 1.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6682 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7444 0 T elk-10.4.5/species/PaxHeaders/Pb.in0000644000000000000000000000013214760372400013761 xustar0030 mtime=1740764416.731371682 30 atime=1740764416.730371677 30 ctime=1740764416.731371682 elk-10.4.5/species/Pb.in0000644002504400250440000000373614760372400016514 0ustar00dewhurstdewhurst00000000000000 'Pb' : spsymb 'lead' : spname -82.0000 : spzn 377702.4940 : spmass 0.220863E-06 2.8000 53.2955 700 : rminsp, rmt, rmaxsp, nrmt 24 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 1.00000 F 6 1 2 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7322 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4439 0 T elk-10.4.5/species/PaxHeaders/Pd.in0000644000000000000000000000013214760372400013763 xustar0030 mtime=1740764416.732371687 30 atime=1740764416.732371687 30 ctime=1740764416.732371687 elk-10.4.5/species/Pd.in0000644002504400250440000000353214760372400016510 0ustar00dewhurstdewhurst00000000000000 'Pd' : spsymb 'palladium' : spname -46.0000 : spzn 193991.7925 : spmass 0.294884E-06 2.6000 41.5324 500 : rminsp, rmt, rmaxsp, nrmt 14 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 6.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.1380 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8352 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1522 0 T elk-10.4.5/species/PaxHeaders/P.in0000644000000000000000000000013214760372400013617 xustar0030 mtime=1740764416.733371692 30 atime=1740764416.733371692 30 ctime=1740764416.733371692 elk-10.4.5/species/P.in0000644002504400250440000000233214760372400016341 0ustar00dewhurstdewhurst00000000000000 'P' : spsymb 'phosphorus' : spname -15.0000 : spzn 56461.71226 : spmass 0.516398E-06 2.2000 39.7177 400 : rminsp, rmt, rmaxsp, nrmt 7 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 1.00000 F 3 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5151 0 T elk-10.4.5/species/PaxHeaders/Pm.in0000644000000000000000000000013214760372400013774 xustar0030 mtime=1740764416.735371703 30 atime=1740764416.734371698 30 ctime=1740764416.735371703 elk-10.4.5/species/Pm.in0000644002504400250440000000422614760372400016522 0ustar00dewhurstdewhurst00000000000000 'Pm' : spsymb 'promethium' : spname -61.0000 : spzn 264318.8303 : spmass 0.256074E-06 2.8000 52.1574 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 3.00000 F 4 3 4 2.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0768 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.5401 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7991 0 T elk-10.4.5/species/PaxHeaders/Po.in0000644000000000000000000000013214760372400013776 xustar0030 mtime=1740764416.736371708 30 atime=1740764416.736371708 30 ctime=1740764416.736371708 elk-10.4.5/species/Po.in0000644002504400250440000000373614760372400016531 0ustar00dewhurstdewhurst00000000000000 'Po' : spsymb 'polonium' : spname -84.0000 : spzn 380983.6933 : spmass 0.218218E-06 2.8000 43.2445 700 : rminsp, rmt, rmaxsp, nrmt 24 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.1481 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6144 0 T elk-10.4.5/species/PaxHeaders/Pr.in0000644000000000000000000000013214760372400014001 xustar0030 mtime=1740764416.737371713 30 atime=1740764416.737371713 30 ctime=1740764416.737371713 elk-10.4.5/species/Pr.in0000644002504400250440000000374614760372400016535 0ustar00dewhurstdewhurst00000000000000 'Pr' : spsymb 'praseodymium' : spname -59.0000 : spzn 256858.9326 : spmass 0.260378E-06 2.8000 55.7748 700 : rminsp, rmt, rmaxsp, nrmt 19 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 3.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4342 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7585 0 T elk-10.4.5/species/PaxHeaders/Pt.in0000644000000000000000000000013214760372400014003 xustar0030 mtime=1740764416.739371723 30 atime=1740764416.738371718 30 ctime=1740764416.739371723 elk-10.4.5/species/Pt.in0000644002504400250440000000431614760372400016531 0ustar00dewhurstdewhurst00000000000000 'Pt' : spsymb 'platinum' : spname -78.0000 : spzn 355605.4398 : spmass 0.226455E-06 2.8000 40.1191 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 T 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 4.00000 F 5 2 3 5.00000 F 6 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5235 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.9151 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2143 0 T elk-10.4.5/species/PaxHeaders/Pu.in0000644000000000000000000000013214760372400014004 xustar0030 mtime=1740764416.740371729 30 atime=1740764416.740371729 30 ctime=1740764416.740371729 elk-10.4.5/species/Pu.in0000644002504400250440000000453214760372400016532 0ustar00dewhurstdewhurst00000000000000 'Pu' : spsymb 'plutonium' : spname -94.0000 : spzn 444784.7903 : spmass 0.206284E-06 3.0000 57.5498 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 3.00000 F 5 3 4 3.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0579 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7999 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7412 0 T elk-10.4.5/species/PaxHeaders/Ra.in0000644000000000000000000000013214760372400013762 xustar0030 mtime=1740764416.741371734 30 atime=1740764416.741371734 30 ctime=1740764416.741371734 elk-10.4.5/species/Ra.in0000644002504400250440000000421614760372400016507 0ustar00dewhurstdewhurst00000000000000 'Ra' : spsymb 'radium' : spname -88.0000 : spzn 411972.7976 : spmass 0.213201E-06 3.0000 54.9631 800 : rminsp, rmt, rmaxsp, nrmt 25 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.4469 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2846 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5588 0 T elk-10.4.5/species/PaxHeaders/Rb.in0000644000000000000000000000013214760372400013763 xustar0030 mtime=1740764416.743371744 30 atime=1740764416.742371739 30 ctime=1740764416.743371744 elk-10.4.5/species/Rb.in0000644002504400250440000000302614760372400016506 0ustar00dewhurstdewhurst00000000000000 'Rb' : spsymb 'rubidium' : spname -37.0000 : spzn 155798.2684 : spmass 0.328798E-06 2.6000 62.8187 600 : rminsp, rmt, rmaxsp, nrmt 13 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.1744 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5784 0 T elk-10.4.5/species/PaxHeaders/Re.in0000644000000000000000000000012714760372400013772 xustar0029 mtime=1740764416.74437175 29 atime=1740764416.74437175 29 ctime=1740764416.74437175 elk-10.4.5/species/Re.in0000644002504400250440000000454214760372400016515 0ustar00dewhurstdewhurst00000000000000 'Re' : spsymb 'rhenium' : spname -75.0000 : spzn 339434.5961 : spmass 0.230940E-06 2.8000 40.0180 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 3.00000 F 5 2 3 2.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 8 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.5110 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.1270 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6149 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1881 0 T elk-10.4.5/species/PaxHeaders/Rf.in0000644000000000000000000000013214760372400013767 xustar0030 mtime=1740764416.745371755 30 atime=1740764416.745371755 30 ctime=1740764416.745371755 elk-10.4.5/species/Rf.in0000644002504400250440000000456614760372400016524 0ustar00dewhurstdewhurst00000000000000 'Rf' : spsymb 'rutherfordium' : spname -104.000 : spzn 475773.8945 : spmass 0.196116E-06 3.0000 53.3658 800 : rminsp, rmt, rmaxsp, nrmt 28 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 6.00000 F 5 3 4 8.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 2.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5604 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.8179 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0541 0 T elk-10.4.5/species/PaxHeaders/Rh.in0000644000000000000000000000013114760372400013770 xustar0030 mtime=1740764416.747371765 29 atime=1740764416.74637176 30 ctime=1740764416.747371765 elk-10.4.5/species/Rh.in0000644002504400250440000000356614760372400016525 0ustar00dewhurstdewhurst00000000000000 'Rh' : spsymb 'rhodium' : spname -45.0000 : spzn 187585.2510 : spmass 0.298142E-06 2.6000 45.1320 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 4.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.0301 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.8089 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.2190 0 T elk-10.4.5/species/PaxHeaders/Rn.in0000644000000000000000000000012714760372400014003 xustar0029 mtime=1740764416.74837177 29 atime=1740764416.74837177 29 ctime=1740764416.74837177 elk-10.4.5/species/Rn.in0000644002504400250440000000373614760372400016532 0ustar00dewhurstdewhurst00000000000000 'Rn' : spsymb 'radon' : spname -86.0000 : spzn 404681.2436 : spmass 0.215666E-06 2.6000 38.0087 700 : rminsp, rmt, rmaxsp, nrmt 24 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6273 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8085 0 T elk-10.4.5/species/PaxHeaders/Ru.in0000644000000000000000000000013214760372400014006 xustar0030 mtime=1740764416.749371775 30 atime=1740764416.749371775 30 ctime=1740764416.749371775 elk-10.4.5/species/Ru.in0000644002504400250440000000356614760372400016542 0ustar00dewhurstdewhurst00000000000000 'Ru' : spsymb 'ruthenium' : spname -44.0000 : spzn 184239.3392 : spmass 0.301511E-06 2.6000 48.8112 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 3.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.8048 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6670 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1922 0 T elk-10.4.5/species/PaxHeaders/Sb.in0000644000000000000000000000013214760372400013764 xustar0030 mtime=1740764416.750371781 30 atime=1740764416.750371781 30 ctime=1740764416.750371781 elk-10.4.5/species/Sb.in0000644002504400250440000000343214760372400016510 0ustar00dewhurstdewhurst00000000000000 'Sb' : spsymb 'antimony' : spname -51.0000 : spzn 221954.9019 : spmass 0.280056E-06 2.6000 44.3358 600 : rminsp, rmt, rmaxsp, nrmt 17 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 1.00000 F 5 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2137 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.4804 0 T elk-10.4.5/species/PaxHeaders/Sc.in0000644000000000000000000000013214760372400013765 xustar0030 mtime=1740764416.752371791 30 atime=1740764416.752371791 30 ctime=1740764416.752371791 elk-10.4.5/species/Sc.in0000644002504400250440000000307214760372400016511 0ustar00dewhurstdewhurst00000000000000 'Sc' : spsymb 'scandium' : spname -21.0000 : spzn 81949.61066 : spmass 0.436436E-06 2.4000 55.5111 500 : rminsp, rmt, rmaxsp, nrmt 9 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 1.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0100 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.2267 0 T elk-10.4.5/species/PaxHeaders/Se.in0000644000000000000000000000013214760372400013767 xustar0030 mtime=1740764416.753371796 30 atime=1740764416.753371796 30 ctime=1740764416.753371796 elk-10.4.5/species/Se.in0000644002504400250440000000321614760372400016513 0ustar00dewhurstdewhurst00000000000000 'Se' : spsymb 'selenium' : spname -34.0000 : spzn 143935.2748 : spmass 0.342997E-06 2.4000 38.3229 500 : rminsp, rmt, rmaxsp, nrmt 12 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.9444 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6402 0 T elk-10.4.5/species/PaxHeaders/Si.in0000644000000000000000000000013214760372400013773 xustar0030 mtime=1740764416.755371807 30 atime=1740764416.754371801 30 ctime=1740764416.755371807 elk-10.4.5/species/Si.in0000644002504400250440000000210614760372400016514 0ustar00dewhurstdewhurst00000000000000 'Si' : spsymb 'silicon' : spname -14.0000 : spzn 51196.73454 : spmass 0.534522E-06 2.2000 47.8169 400 : rminsp, rmt, rmaxsp, nrmt 7 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 1.00000 F 3 1 2 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F elk-10.4.5/species/PaxHeaders/S.in0000644000000000000000000000013214760372400013622 xustar0030 mtime=1740764416.756371812 30 atime=1740764416.756371812 30 ctime=1740764416.756371812 elk-10.4.5/species/S.in0000644002504400250440000000233214760372400016344 0ustar00dewhurstdewhurst00000000000000 'S' : spsymb 'sulphur' : spname -16.0000 : spzn 58450.91926 : spmass 0.500000E-06 2.2000 36.9680 400 : rminsp, rmt, rmaxsp, nrmt 7 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.6346 0 T elk-10.4.5/species/PaxHeaders/Sm.in0000644000000000000000000000013214760372400013777 xustar0030 mtime=1740764416.757371817 30 atime=1740764416.757371817 30 ctime=1740764416.757371817 elk-10.4.5/species/Sm.in0000644002504400250440000000422614760372400016525 0ustar00dewhurstdewhurst00000000000000 'Sm' : spsymb 'samarium' : spname -62.0000 : spzn 274089.5126 : spmass 0.254000E-06 2.8000 52.2193 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 3.00000 F 4 3 4 3.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0883 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.5919 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8177 0 T elk-10.4.5/species/PaxHeaders/Sn.in0000644000000000000000000000013214760372400014000 xustar0030 mtime=1740764416.759371827 30 atime=1740764416.758371822 30 ctime=1740764416.759371827 elk-10.4.5/species/Sn.in0000644002504400250440000000343214760372400016524 0ustar00dewhurstdewhurst00000000000000 'Sn' : spsymb 'tin' : spname -50.0000 : spzn 216395.0920 : spmass 0.282843E-06 2.6000 49.2770 600 : rminsp, rmt, rmaxsp, nrmt 17 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 1.00000 F 5 1 2 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.1993 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9327 0 T elk-10.4.5/species/PaxHeaders/Sr.in0000644000000000000000000000013214760372400014004 xustar0030 mtime=1740764416.760371833 30 atime=1740764416.760371833 30 ctime=1740764416.760371833 elk-10.4.5/species/Sr.in0000644002504400250440000000302614760372400016527 0ustar00dewhurstdewhurst00000000000000 'Sr' : spsymb 'strontium' : spname -38.0000 : spzn 159721.4890 : spmass 0.324443E-06 2.6000 52.2837 600 : rminsp, rmt, rmaxsp, nrmt 13 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 5 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.5031 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8259 0 T elk-10.4.5/species/PaxHeaders/Ta.in0000644000000000000000000000013214760372400013764 xustar0030 mtime=1740764416.762371843 30 atime=1740764416.761371838 30 ctime=1740764416.762371843 elk-10.4.5/species/Ta.in0000644002504400250440000000426214760372400016512 0ustar00dewhurstdewhurst00000000000000 'Ta' : spsymb 'tantalum' : spname -73.0000 : spzn 329847.8433 : spmass 0.234082E-06 2.8000 43.8533 700 : rminsp, rmt, rmaxsp, nrmt 21 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 3.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8655 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.6690 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.3498 0 T elk-10.4.5/species/PaxHeaders/Tb.in0000644000000000000000000000013214760372400013765 xustar0030 mtime=1740764416.763371848 30 atime=1740764416.763371848 30 ctime=1740764416.763371848 elk-10.4.5/species/Tb.in0000644002504400250440000000422614760372400016513 0ustar00dewhurstdewhurst00000000000000 'Tb' : spsymb 'terbium' : spname -65.0000 : spzn 289703.1722 : spmass 0.248069E-06 2.8000 52.3997 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 5.00000 F 4 3 4 4.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1036 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7464 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.8687 0 T elk-10.4.5/species/PaxHeaders/Tc.in0000644000000000000000000000013214760372400013766 xustar0030 mtime=1740764416.765371859 30 atime=1740764416.764371853 30 ctime=1740764416.765371859 elk-10.4.5/species/Tc.in0000644002504400250440000000356614760372400016522 0ustar00dewhurstdewhurst00000000000000 'Tc' : spsymb 'technetium' : spname -43.0000 : spzn 178643.0715 : spmass 0.304997E-06 2.6000 48.7280 600 : rminsp, rmt, rmaxsp, nrmt 15 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 4.00000 F 4 2 3 2.00000 F 5 0 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5825 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.5257 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1656 0 T elk-10.4.5/species/PaxHeaders/Te.in0000644000000000000000000000013214760372400013770 xustar0030 mtime=1740764416.766371864 30 atime=1740764416.766371864 30 ctime=1740764416.766371864 elk-10.4.5/species/Te.in0000644002504400250440000000343214760372400016514 0ustar00dewhurstdewhurst00000000000000 'Te' : spsymb 'tellurium' : spname -52.0000 : spzn 232600.5707 : spmass 0.277350E-06 2.6000 40.9670 600 : rminsp, rmt, rmaxsp, nrmt 17 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.5022 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5594 0 T elk-10.4.5/species/PaxHeaders/Th.in0000644000000000000000000000013214760372400013773 xustar0030 mtime=1740764416.768371874 30 atime=1740764416.767371869 30 ctime=1740764416.768371874 elk-10.4.5/species/Th.in0000644002504400250440000000425214760372400016520 0ustar00dewhurstdewhurst00000000000000 'Th' : spsymb 'thorium' : spname -90.0000 : spzn 422979.5805 : spmass 0.210819E-06 3.0000 51.7499 800 : rminsp, rmt, rmaxsp, nrmt 26 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 2.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.2122 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6772 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7795 0 T elk-10.4.5/species/PaxHeaders/Ti.in0000644000000000000000000000013214760372400013774 xustar0030 mtime=1740764416.769371879 30 atime=1740764416.769371879 30 ctime=1740764416.769371879 elk-10.4.5/species/Ti.in0000644002504400250440000000307214760372400016520 0ustar00dewhurstdewhurst00000000000000 'Ti' : spsymb 'titanium' : spname -22.0000 : spzn 87256.20310 : spmass 0.426401E-06 2.4000 46.2267 500 : rminsp, rmt, rmaxsp, nrmt 9 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 2.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.2872 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4164 0 T elk-10.4.5/species/PaxHeaders/Tl.in0000644000000000000000000000013214760372400013777 xustar0030 mtime=1740764416.770371884 30 atime=1740764416.770371884 30 ctime=1740764416.770371884 elk-10.4.5/species/Tl.in0000644002504400250440000000370214760372400016523 0ustar00dewhurstdewhurst00000000000000 'Tl' : spsymb 'thallium' : spname -81.0000 : spzn 372567.9640 : spmass 0.222222E-06 2.8000 57.1183 700 : rminsp, rmt, rmaxsp, nrmt 23 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 4.00000 F 5 2 3 6.00000 F 6 0 1 2.00000 F 6 1 1 1.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5798 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.5217 0 T elk-10.4.5/species/PaxHeaders/Tm.in0000644000000000000000000000013114760372400013777 xustar0030 mtime=1740764416.772371895 29 atime=1740764416.77137189 30 ctime=1740764416.772371895 elk-10.4.5/species/Tm.in0000644002504400250440000000422614760372400016526 0ustar00dewhurstdewhurst00000000000000 'Tm' : spsymb 'thulium' : spname -69.0000 : spzn 307948.2261 : spmass 0.240772E-06 2.8000 53.8678 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 7.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1016 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.9638 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9340 0 T elk-10.4.5/species/PaxHeaders/U.in0000644000000000000000000000012414760372400013625 xustar0028 mtime=1740764416.7733719 28 atime=1740764416.7733719 28 ctime=1740764416.7733719 elk-10.4.5/species/U.in0000644002504400250440000000430614760372400016351 0ustar00dewhurstdewhurst00000000000000 'U' : spsymb 'uranium' : spname -92.0000 : spzn 433900.1591 : spmass 0.208514E-06 3.0000 56.2869 800 : rminsp, rmt, rmaxsp, nrmt 27 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 T 4 3 4 8.00000 T 5 0 1 2.00000 T 5 1 1 2.00000 T 5 1 2 4.00000 T 5 2 2 4.00000 T 5 2 3 6.00000 T 5 3 3 3.00000 F 6 0 1 2.00000 F 6 1 1 2.00000 F 6 1 2 4.00000 F 6 2 2 1.00000 F 7 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7461 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7688 0 T elk-10.4.5/species/PaxHeaders/V.in0000644000000000000000000000013214760372400013625 xustar0030 mtime=1740764416.775371911 30 atime=1740764416.774371905 30 ctime=1740764416.775371911 elk-10.4.5/species/V.in0000644002504400250440000000307214760372400016351 0ustar00dewhurstdewhurst00000000000000 'V' : spsymb 'vanadium' : spname -23.0000 : spzn 92860.67375 : spmass 0.417029E-06 2.4000 46.3855 500 : rminsp, rmt, rmaxsp, nrmt 9 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 F 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 3.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.5646 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.6038 0 T elk-10.4.5/species/PaxHeaders/W.in0000644000000000000000000000013214760372400013626 xustar0030 mtime=1740764416.776371916 30 atime=1740764416.776371916 30 ctime=1740764416.776371916 elk-10.4.5/species/W.in0000644002504400250440000000454214760372400016355 0ustar00dewhurstdewhurst00000000000000 'W' : spsymb 'tungsten' : spname -74.0000 : spzn 335119.8190 : spmass 0.232495E-06 2.8000 47.0748 700 : rminsp, rmt, rmaxsp, nrmt 22 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 5 2 2 3.00000 F 5 2 3 1.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 8 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.1774 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.8962 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.4828 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.1560 0 T elk-10.4.5/species/PaxHeaders/Xe.in0000644000000000000000000000013214760372400013774 xustar0030 mtime=1740764416.777371921 30 atime=1740764416.777371921 30 ctime=1740764416.777371921 elk-10.4.5/species/Xe.in0000644002504400250440000000343214760372400016520 0ustar00dewhurstdewhurst00000000000000 'Xe' : spsymb 'xenon' : spname -54.0000 : spzn 239332.4978 : spmass 0.272166E-06 2.4000 34.6139 600 : rminsp, rmt, rmaxsp, nrmt 17 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 F 4 2 3 6.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.1523 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.7334 0 T elk-10.4.5/species/PaxHeaders/Yb.in0000644000000000000000000000013214760372400013772 xustar0030 mtime=1740764416.779371931 30 atime=1740764416.779371931 30 ctime=1740764416.779371931 elk-10.4.5/species/Yb.in0000644002504400250440000000422614760372400016520 0ustar00dewhurstdewhurst00000000000000 'Yb' : spsymb 'ytterbium' : spname -70.0000 : spzn 315432.6234 : spmass 0.239046E-06 2.8000 49.1291 700 : rminsp, rmt, rmaxsp, nrmt 20 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 T 4 1 1 2.00000 T 4 1 2 4.00000 T 4 2 2 4.00000 T 4 2 3 6.00000 T 4 3 3 6.00000 F 4 3 4 8.00000 F 5 0 1 2.00000 F 5 1 1 2.00000 F 5 1 2 4.00000 F 6 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.0982 0 T 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0212 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.9503 0 T elk-10.4.5/species/PaxHeaders/Y.in0000644000000000000000000000013214760372400013630 xustar0030 mtime=1740764416.781371942 30 atime=1740764416.781371942 30 ctime=1740764416.781371942 elk-10.4.5/species/Y.in0000644002504400250440000000330614760372400016354 0ustar00dewhurstdewhurst00000000000000 'Y' : spsymb 'yttrium' : spname -39.0000 : spzn 162065.4502 : spmass 0.320256E-06 2.6000 53.7982 600 : rminsp, rmt, rmaxsp, nrmt 14 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 1.00000 F 5 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.7619 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.0082 0 T elk-10.4.5/species/PaxHeaders/Zn.in0000644000000000000000000000013214760372400014007 xustar0030 mtime=1740764416.782371947 30 atime=1740764416.782371947 30 ctime=1740764416.782371947 elk-10.4.5/species/Zn.in0000644002504400250440000000312614760372400016533 0ustar00dewhurstdewhurst00000000000000 'Zn' : spsymb 'zinc' : spname -30.0000 : spzn 119233.3129 : spmass 0.365148E-06 2.4000 39.2020 500 : rminsp, rmt, rmaxsp, nrmt 10 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 F 3 1 2 4.00000 F 3 2 2 4.00000 F 3 2 3 6.00000 F 4 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -3.0221 0 T 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -0.3778 0 T elk-10.4.5/species/PaxHeaders/Zr.in0000644000000000000000000000013214760372400014013 xustar0030 mtime=1740764416.784371957 30 atime=1740764416.784371957 30 ctime=1740764416.784371957 elk-10.4.5/species/Zr.in0000644002504400250440000000330614760372400016537 0ustar00dewhurstdewhurst00000000000000 'Zr' : spsymb 'zirconium' : spname -40.0000 : spzn 166291.1791 : spmass 0.316228E-06 2.6000 48.4669 600 : rminsp, rmt, rmaxsp, nrmt 14 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000 T 3 1 1 2.00000 T 3 1 2 4.00000 T 3 2 2 4.00000 T 3 2 3 6.00000 T 4 0 1 2.00000 F 4 1 1 2.00000 F 4 1 2 4.00000 F 4 2 2 2.00000 F 5 0 1 2.00000 F 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -2.0002 0 T 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve -1.1708 0 T elk-10.4.5/PaxHeaders/utilities0000644000000000000000000000013214760372400013373 xustar0030 mtime=1740764416.818372134 30 atime=1740764416.807372077 30 ctime=1740764416.818372134 elk-10.4.5/utilities/0000755002504400250440000000000014760372400016172 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/utilities/PaxHeaders/elk-bands0000644000000000000000000000013214760372400015233 xustar0030 mtime=1740764416.810372092 30 atime=1740764416.809372087 30 ctime=1740764416.810372092 elk-10.4.5/utilities/elk-bands/0000755002504400250440000000000014760372400020032 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/utilities/elk-bands/PaxHeaders/elk-bands0000644000000000000000000000013214760372400017073 xustar0030 mtime=1740764416.811372097 30 atime=1740764416.810372092 30 ctime=1740764416.811372097 elk-10.4.5/utilities/elk-bands/elk-bands0000755002504400250440000001572614760372400021633 0ustar00dewhurstdewhurst00000000000000#!/bin/bash # # Copyright (C) 2010 M. G. Blaber # This file is distributed under the terms of the GNU General Public License. # See the file COPYING for license details. # # http://elk.sourceforge.net/ # # Marty's plotting program for elk band structures. # Changelog: # v0.2 - Fixed a bug regarding white space noticed by Kay Dewhurst # # Description: # -Plots the bands from elk, including labels that you have specified in your # elk.in file (see below for details) # -Notes on the necessary files and programs and Usage are given below. # -I recommend adding this script to your "path", a guide is given in the # Installation Notes below. # # A sample plot1d block is given below: # ------------- # plot1d # 3 100 : nvp1d, npp1d # 0.0 0.0 1.0 !G : vlvp1d # 0.5 0.5 1.0 !X # 0.0 0.0 0.0 !G # -------------- # #Some user defineable plot parameters (You may always change the parameters of #individual plots by editing elk-bands.gps) plot_width="15 cm" #For publication, change to 8.5 cm plot_height="10 cm" #For publication, change to 6 - 10 cm plot_font="Times, 18" #For publication, change to 12 border_linewidth="2" band_linewidth="1" #This number is scaled by border_linewidth internally by gnuplot # # # REQUIRED FILES: # elk.in BAND.OUT BANDLINES.OUT # # REQUIRED PROGRAMS: # awk gnuplot # # USAGE: # elk-bands # OR (energies in eV) # elk-bands [min_energy] [max_energy] # eg: elk-bands -5 10 # # INSTALLATION NOTES: # HOW TO ADD elk-bands TO YOUR PATH # -Make a new directory in your home folder named bin: # mkdir /home/username/bin # -Add this new directory to your path by editing your bashrc file, # /home/username/.bashrc # and add the following line: # export PATH=$PATH:/home/username/bin # To update the path variable for the terminal you are currently in, type: # source ~/.bashrc # ########### me="elk-bands" version="0.2" input_file=elk.in band_file=BAND.OUT bandlines_file=BANDLINES.OUT #Output: gps_file=$me.gps eps_file=$me.eps echo "- Welcome to $me version $version" echo "- Use ~ in front of any character in the labels list to make that letter greek!" echo "---------------------------------------------" ######### # Check Dependencies # Error Message dependencies_usage="ERROR - Programs required by $me not found. $me requires the following programs: - awk - gnuplot Your local package manager should have them, alternatively you can grab them from: http://www.gnu.org/software/gawk/ http://www.gnuplot.info/ " # awk check check=$(which awk 2>&1) if [ ! $? -eq 0 ]; then echo "Ahhhhhhhhhhhhhh - No awk found" echo "$dependencies_usage" exit 1 fi # gnuplot check check=$(which gnuplot 2>&1) if [ ! $? -eq 0 ]; then echo "Ahhhhhhhhhhhhhh - No gnuplot found" echo "$dependencies_usage" exit 1 fi echo "- Found awk and gnuplot" ######### # Check for input files # Error message inputfiles_usage="ERROR - Some file required by $me not found. $me requires the following files: $input_file $band_file $bandlines_file" # Check for f in $input_file $band_file $bandlines_file; do if [ ! -f $f ]; then echo "Ooops, can't find $f" echo "$inputfiles_usage" exit 1 fi done echo "- Found $input_file $band_file $bandlines_file" ######### # Check Parameters # Error message usage="Welcome to $me $version Usage (energies in eV): $me [min energy] [max energy] eg: elk-bands -5.5 10.0 " # Check if [ $1 ]; then if [ $2 ]; then min_energy=$1 max_energy=$2 else echo "ERROR - Please provide both energies" exit 1 fi else #no parameters provided min_energy="-15" max_energy="15" fi ######### # Get the labels and check them # Error for when someone forgets the labels in elk.in label_usage="ERROR - Labels not found. All tildes ~ convert the following letter to a greek symbol. $me requires the plot1d block in $input_file to look like: ------------------------ plot1d 7 400 : nvp1d, npp1d 0.0 0.0 1.0 ~G : vlvp1d 0.5 0.5 1.0 X 0.0 0.0 0.0 ~G 0.5 0.0 0.0 L 0.5 0.5 0.0 Merry Christmas 0.5 0.25 -0.25 W 0.5 0.0 0.0 L ------------------------- ERROR - Labels not defined correctly - scroll back up to see what went wrong " # Read the labels from elk.in and put them in a file label_names.tmp cat $input_file | awk '{ if($1=="plot1d"){go=1} if(go==2){number_of_labels=$1} if(go>number_of_labels+2){go=0} if(go>2){ for (i = 4; i <= NF; i++){printf("%s ", $i)} printf("\n") } if(go>0){go=go+1} }' | sed 's/://g' | sed 's/vlvp1d//g' | sed 's/ / /g' > label_names.tmp #Check the labels. no_label_line=$(cat label_names.tmp | awk '{if($1==""){print NR; exit}}') if [ $no_label_line ]; then echo "ERROR - No label found on line $((no_label_line+2)) of plot1d block" echo "$label_usage" exit 1 fi # Get the positions of the labels from bandlines file cat $bandlines_file | awk 'BEGIN{last=-1}{ if($1!=""){ if($1!=last){last=$1;print $1} } }' > label_positions.tmp # Match up the labels with their positions and remove the exclamation marks if they exist paste label_positions.tmp label_names.tmp | sed 's/!//' > labels.tmp rm label_names.tmp label_positions.tmp #this thing joins all the labels together into a format gnuplot can understand. labels=$(cat labels.tmp | awk '{ for (i = 2; i <= NF; i++){if (i==2){label=$i}else{label=label " " $i}} printf("%s%s%s %f, ",q,label,q,$1) label="" }' q=\" ) #Replace all instances of capital G with the gamma symbol labels=$(echo $labels | sed 's/~\(.\)/\{\/Symbol \1\}/g' ) if [[ $labels == *"{/Symbol }"* ]] then echo "WARNING -> There is a space after a \"~\" in the labels block... get rid of it."; fi echo "- Found labels" ######### # Write elk-bands.gps, the file which gnuplot uses. #this is a neat trick to spew out a file without having to use quotes. the end of the file is labeled _EOF cat > bands.tmp << _EOF set terminal postscript enhanced eps colour lw $border_linewidth dashlength 2 font "$plot_font" size $plot_width, $plot_height set style data lines set output "$eps_file" set ylabel "Energy (eV)" set grid noytics xtics #this puts vertical lines on the band structure according to xtics below set xtics( $labels ) set mytics 5 #minor y tics, the number of little tics in between labeled tics. unset key #change this to "set key top left" or something if you want the key in the plot #if you use "set key" then the title "Bands" will appear in the key plot [:][$min_energy:$max_energy] \ "BAND.OUT" using 1:((\$2)*27.21138386) title "Bands" lw $band_linewidth lt 1 lc rgb "black",\ 0.0 lt -1 notitle _EOF #this thing just removes the final comma from the end of the "set xtics ( )" line. cat bands.tmp | sed 's/, )/)/' > $gps_file rm bands.tmp rm labels.tmp echo "- Plotting file written to $gps_file" gnuplot $gps_file if [ ! $? -eq 0 ]; then echo "Unfortunately, some sort of unforseen error has occurred, try posting a message on the forum at http://sourceforge.net/projects/elk/forums/ " else echo "- Band plot is ready in $eps_file" fi echo "" exit 0 elk-10.4.5/utilities/PaxHeaders/elk-optics0000644000000000000000000000013214760372400015445 xustar0030 mtime=1740764416.812372102 30 atime=1740764416.811372097 30 ctime=1740764416.812372102 elk-10.4.5/utilities/elk-optics/0000755002504400250440000000000014760372400020244 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/utilities/elk-optics/PaxHeaders/elk-optics.py0000644000000000000000000000013214760372400020146 xustar0030 mtime=1740764416.813372108 30 atime=1740764416.813372108 30 ctime=1740764416.813372108 elk-10.4.5/utilities/elk-optics/elk-optics.py0000644002504400250440000000726514760372400022702 0ustar00dewhurstdewhurst00000000000000#!/usr/bin/python # # Copyright (C) 2015 by Markus Meinert # This file is distributed under the terms of the GNU General Public License. # See the file COPYING for license details. # # http://elk.sourceforge.net/ # # elk-optics.py v1.0 # # This script comes with no warranty. Check the results # carefully for production use. # # Description: # Reads all EPSILON_ii.OUT files in the present directory # and computes optical quantities. Diagonal components only. # # Input: EPSILON_ii.OUT # # Output: energy (eV), Re(eps), Im(eps), # refractive index Re(n), Im(n), # normal incidence reflectivity R, # absorption coefficient alpha (m^-1), # EELS -1/Im(eps) # # Output is written to optics_ii.out # import sys, os, math, cmath # check which files of type EPSILON_ii.OUT exist and # return a list of present components def get_components(): possible = ['11', '22', '33'] present = [] for p in possible: testfilename = 'EPSILON_%s.OUT' % p if os.path.isfile(testfilename): present.append(p) return present # read the EPSILON_ii.OUT file # return lists of energies and complex eps def read_epsilon(filename): handle = open(filename, 'r') content = handle.readlines() handle.close() data = [[],[]] for line in content: l = line.split() if l == []: continue data[0].append(float(l[0])) data[1].append(float(l[1])) # energies are read from first column of the first data block # real part of epsilon is read from the second column of the first data block (first half of the data) # imaginary part of epsilon is read from the second column of the second data block (second half of the data) datalength = int( len( data[0] ) / 2.) energies = data[0][0:datalength] eps_cplx = [complex(a,b) for a,b in zip(data[1][0:datalength], data[1][datalength:])] return energies, eps_cplx # compute optical properties from energies and complex epsilon def write_optical_properties(energies, eps_cplx, component): # complex refractive index N and extinction coefficient kappa # complex refractive index: N = n_r + ik N = [cmath.sqrt(x1) for x1 in eps_cplx] k = [cmath.sqrt(x1).imag for x1 in eps_cplx] # normal incidence reflectivity from complex refractive index R = [abs((1.-x1)/(1.+x1))**2 for x1 in N] # absorption coefficient in SI units from extinction coefficient and energy Ha_to_J = 27.21138602 * 1.6021766208E-19 hbar = 6.626070040E-34 / (2 * math.pi) c = 2.99792458E8 Ha_to_omegaSI = Ha_to_J / hbar alpha = [2 * (x1 * Ha_to_omegaSI) / c * x2 for x1, x2 in zip(energies, k)] # format data and write to file optics_ii.out data = zip(energies, eps_cplx, N, R, alpha) output = '%14s %14s %14s %14s %14s %14s %14s %14s\n' % ('# energy (eV)', 'Re(eps)', 'Im(eps)', 'Re(n)', 'Im(n)', 'R', 'alpha (m^-1)', 'EELS') for line in data: output += '%14.6e %14.6e %14.6e %14.6e %14.6e %14.6e %14.6e %14.6e\n' % (line[0]*27.21138602, line[1].real, line[1].imag, line[2].real, line[2].imag, line[3], line[4], -(1/line[1]).imag) outfilename = 'optics_%s.out' % component outfile = open(outfilename, 'w') outfile.write(output) outfile.close() # main loop over diagonal components of the epsilon tensor print('===================') print('| elk-optics v1.0 |') print('===================') print print('Looking for EPSILON_ii.OUT files...') components = get_components() if components == []: sys.exit('No EPSILON_ii.OUT files found. Exit.\n') else: print('Files found:') for c in components: print(' EPSILON_%s.OUT') % c print for c in components: filename = 'EPSILON_%s.OUT' % c print('Working on %s ...') % filename energies, eps_cplx = read_epsilon(filename) write_optical_properties(energies, eps_cplx, c) print('Optical properties written to optics_%s.out') % c print elk-10.4.5/utilities/PaxHeaders/wien2k-elk0000644000000000000000000000013214760372400015343 xustar0030 mtime=1740764416.815372118 30 atime=1740764416.814372113 30 ctime=1740764416.815372118 elk-10.4.5/utilities/wien2k-elk/0000755002504400250440000000000014760372400020142 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/utilities/wien2k-elk/PaxHeaders/se.pl0000644000000000000000000000013214760372400016364 xustar0030 mtime=1740764416.815372118 30 atime=1740764416.815372118 30 ctime=1740764416.815372118 elk-10.4.5/utilities/wien2k-elk/se.pl0000755002504400250440000000221614760372400021112 0ustar00dewhurstdewhurst00000000000000#!/usr/bin/perl if (@ARGV<1) { print "Script for conversion Wien2K struct files to spacegroup.in files used in exciting/elk\n"; print "The only argument is the name of the struct file, spacegroup.in is written to standard output\n"; print "Use at your own risk. \n Jerzy Goraus 2009\n"; exit; }; open(STR,$ARGV[0]) or die "can't open ",$ARGV[0]," file\n "; @STRUCT=; ($TMP,$GROUP)=split(/\_/,$STRUCT[1]); ($GROUP,$TMP)=split(/\n/,$GROUP); ($GROUP,$TMP)=split(/\ /,$GROUP); ($TMP,$LA,$LB,$LC,$AA,$AB,$AG)=split(/\s+/,$STRUCT[3]); $ATCNT=0; print " '",$GROUP,"\'\n ",$LA," ",$LB," ",$LC,"\n ",$AA," ",$AB," ",$AG,"\n 1 1 1\n .false.\n "; foreach (@STRUCT) { $BUF=$_; if (/ATOM/) { ($TMP,$X,$Y,$Z)=split(/=/,$BUF); ($X,$TMP)=split(/\ /,$X); ($Y,$TMP)=split(/\ /,$Y); $ATCNT+=1; # print "\n",$X, " ", $Y," ", $Z; $RESULT = sprintf(" %lf %lf %lf\n", $X,$Y,$Z); }; if (/NPT/) { $ATL=substr($_,0,2); $_=$ATL; s/\s//g; $ATL=$_; # print $ATL; $TAB{$ATL}=$TAB{$ATL}.$RESULT; $TABN{$ATL}+=1; }; }; $NUM=keys(TAB); print " ",$NUM ,"\n"; foreach (keys(TAB)) { print " '",$_,"' '",$_,".in'\n"; print " ",$TABN{$_},"\n"; print $TAB{$_}; } elk-10.4.5/utilities/PaxHeaders/blocks2columns0000644000000000000000000000013214760372400016333 xustar0030 mtime=1740764416.817372129 30 atime=1740764416.816372123 30 ctime=1740764416.817372129 elk-10.4.5/utilities/blocks2columns/0000755002504400250440000000000014760372400021132 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/utilities/blocks2columns/PaxHeaders/blocks2columns.py0000644000000000000000000000013214760372400021722 xustar0030 mtime=1740764416.817372129 30 atime=1740764416.817372129 30 ctime=1740764416.817372129 elk-10.4.5/utilities/blocks2columns/blocks2columns.py0000644002504400250440000000400714760372400024445 0ustar00dewhurstdewhurst00000000000000#!/usr/bin/python # elk blocks to columns by Markus Meinert # update January 2015, fixed a bug related to blank lines # Usage: blocks2columns.py PDOS_S01_A0001.OUT # blocks2columns.py TDOS.OUT # blocks2columns.py BAND.OUT import sys, os print("\n =========================\n | elk blocks to columns |\n =========================\n") # Read the file. filename = sys.argv[1] f = open(filename, 'r') data = f.readlines() f.close() # Analyze the file. # Number of lines. nlines = len(data) print(" Number of lines: %i " % nlines) # Count blank lines to determine number of datasets. ndatasets = 0 for line in data: if line.split() == []: ndatasets += 1 # If last line is not blank, add one to ndatasets and nlines. if data[-1].split() != []: ndatasets += 1 nlines += 1 print(" Number of datasets: %i " % ndatasets) # Number of lines per block is: nlinesperblock = (nlines - ndatasets)/ndatasets print(" Number of lines per block: %i " % nlinesperblock) # Collect the datasets into a list of lists with a double-loop over datasets and lines. datasets = [] for i in range(0,ndatasets): currentset = [] for j in range(i*nlinesperblock + i, (i*nlinesperblock + i) + nlinesperblock): currentset.append(data[j].split()) # Split each line by empty spaces. datasets.append(currentset) output = "" # Generate a head line output += "#%21s" % "x-axis" for i in range(1,ndatasets+1): blockname = "block_%i" % i output += "%22s" % blockname output += "\n" # Merge the datasets line-wise. for i in range(0,nlinesperblock): # x-axis as first column, read from first block line = '%22.13e' % (float(datasets[0][i][0])) # Append the block values as columns. for j in range(0, ndatasets): line += '%22.13e' % (float(datasets[j][i][1])) line += "\n" output += line filename = filename + ".columns" if os.path.exists(filename): print("\n Output file %s exists. Exit.\n" % filename) else: f = open(filename, 'w') f.write(output) f.close() print("\n Output filename: %s\n Done.\n" % filename) elk-10.4.5/utilities/PaxHeaders/xps0000644000000000000000000000013214760372400014205 xustar0030 mtime=1740764416.821372149 30 atime=1740764416.818372134 30 ctime=1740764416.821372149 elk-10.4.5/utilities/xps/0000755002504400250440000000000014760372400017004 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/utilities/xps/PaxHeaders/CROSEC0000644000000000000000000000013214760372400015163 xustar0030 mtime=1740764416.820372144 30 atime=1740764416.819372139 30 ctime=1740764416.820372144 elk-10.4.5/utilities/xps/CROSEC0000644002504400250440000000307614760372400017713 0ustar00dewhurstdewhurst00000000000000Crossection data for elements, E=1486eV ATOM=Xx 1.00E-0, 1.00E-0, 1.00E-0, 1.0 ATOM=Es 0.00E-0, 0.00E-0, 0.00E-0, 0.0 ATOM=Ag 0.29E-3, 0.77E-3, 0.21E-1, 0.0 ATOM=Al 0.78E-3, 0.59E-4, 0.53E-4, 0.0 ATOM=Bi 0.13E-2, 0.13E-2, 0.72E-3, 0.3632 ATOM=Ti 0.50E-3, 0.74E-3, 0.17E-3, 0.0 ATOM=V 0.51E-3, 0.74E-3, 0.42E-3, 0.0 ATOM=Cr 0.18E-3, 0.74E-3, 0.88E-3, 0.0 ATOM=Mn 0.58E-3, 0.74E-3, 0.14E-2, 0.0 ATOM=Fe 0.70E-3, 0.74E-3, 0.22E-2, 0.0 ATOM=Co 0.71E-3, 0.74E-3, 0.37E-2, 0.0 ATOM=Ni 0.83E-3, 0.74E-3, 0.59E-2, 0.0 ATOM=Cu 0.27E-3, 0.74E-3, 0.12E-1, 0.0 ATOM=La 0.29E-3, 0.21E-3, 0.76E-3, 0.22E-2 ATOM=Ce 0.31E-3, 0.21E-3, 0.94E-3, 0.22E-2 ATOM=Gd 0.43E-3, 0.21E-3, 0.94E-3, 0.21E-1 ATOM=Tb 0.36E-3, 0.21E-3, 0.94E-3, 0.29E-1 ATOM=Dy 0.31E-3, 0.21E-3, 0.94E-3, 0.37E-1 ATOM=Ho 0.27E-3, 0.21E-3, 0.94E-3, 0.46E-1 ATOM=Ge 0.15E-2, 0.75E-3, 0.19E-1, 0.0 ATOM=Ga 0.12E-2, 0.74E-3, 0.45E-3, 0.0 ATOM=In 0.10E-2, 0.77E-3, 0.94E-3, 0.0 ATOM=Pb 0.11E-2, 0.61E-3, 0.72E-3, 0.3330 ATOM=Pd 0.29E-3, 0.77E-3, 0.16E-1, 0.0 ATOM=Sb 0.14E-2, 0.16E-2, 0.76E-3, 0.0 ATOM=Si 0.10E-2, 0.17E-3, 0.53E-4, 0.0 ATOM=Sn 0.12E-2, 0.77E-3, 0.76E-3, 0.0 ATOM=Y 0.48E-3, 0.77E-3, 0.45E-3, 0.0 ATOM=Bi 0.13E-2, 0.14E-2, 0.43E-1, 0.3632 ATOM=Rh 0.23E-3, 0.77e-3, 0.12e-1, 0 ATOM=Ir 0.58e-3, 0.21e-3, 0.16e-1, 0 ATOM=Eu 0.35e-3, 0.11e-1, 0.94e-3, 0.17e-1 elk-10.4.5/utilities/xps/PaxHeaders/conv.c0000644000000000000000000000013214760372400015373 xustar0030 mtime=1740764416.821372149 30 atime=1740764416.820372144 30 ctime=1740764416.821372149 elk-10.4.5/utilities/xps/conv.c0000644002504400250440000000335714760372400020125 0ustar00dewhurstdewhurst00000000000000#include #include #include #include #include #define N 100000 // Convolution with Lorentz and Fermi function, // compile with: gcc conv.c -oconv -lm // modify the N above if needed. // Use at your own risk. // Jerzy Goraus (2003) typedef struct { double x,y; } pT; pT p1[N],p2[N]; double a_lor,Ef; int cmp1(pT *t1, pT *t2) { double t=t1->x-t2->x; return (int)(2*t/fabs(t)); } inline double lor(double x) { return (1/(1+x*x*a_lor)); } inline double fermi(double x) { return 1/(1+exp((x-Ef)/0.02569)); } main (int argc, char **argv) { int m=4,i1; double *tabl=malloc(1600); FILE *f; double dE=0.4,Ef=0,DE=0.2; char *buffer=malloc(256); if (!((argc==2)||(argc==4))) { printf("\nconv: convolution with Lorentz and Fermi function\n\ conv [{ FWHM Ef }]\nfilename is xy ascii data file,\ FWHM - Full Width at Half Maximum default : 0.4eV \n \ Ef - Fermi Energy default : 0 eV n\n");exit(0); } if (argc==4) { sscanf(argv[2],"%lf",&dE); sscanf(argv[3],"%lf",&Ef); if (dE>20) {printf("%i value too high\n",m);exit(1);} }; a_lor=4/(dE*dE); srand (time (NULL)); double y,sum; int i=0,k,n1=0,n2=0; f = fopen (argv[1], "r"); if (f==NULL) { printf("can't open for reading %s\n",argv[1]); exit(1);} while (!feof(f)) { fgets(buffer,255,f); sscanf(buffer,"%lf %lf",&(p1[n1].x),&(p1[n1].y)); n1++; assert(n1; close(STR); $atcnt=0; print "\nElements : "; for ($i=0; $i<$#str; $i++) { $_=$str[$i]; if (/atoms\n/) { $i++; $_=$str[$i]; s/\s//g; ($ATCNT,$TMP)=split(/:/); } if (/spinpol/) { $i++; $_=$str[$i]; if (/true/) { $SPOL=1;} } if (/in\'/) { ($ELNAME,$TMP)=split(/\./); $_=$ELNAME; s/\'//; $ELNAME=$_; #print "\n",$ELNAME; $_=$str[$i+1]; s/\s//g; ($MULT,$TMP)=split(/:/); push @atoms, $ELNAME; print $ELNAME," (",$MULT,") "; $mtab{$ELNAME}=$MULT; $idxtab{$ELNAME}=$atidx; $atidx++; #print "|",$MULT,"|"; } } if ($SPOL ) { print "\nMagnetic case\n"; } else { print "\nNon-magnetic case\n";} #print $ATCNT; open(CRS,"./CROSEC") or die "Can't open CROSEC"; # Here enter the position of CROSEC print "\nRead CROSEC"; @crs=; close(CRS); foreach ($i=1 ; $i<@crs; $i++) { $_=$crs[$i]; if (/ATOM=/) { $A=substr($_,5); $A=~s/\s//g; } else { $CR{$A}=$_; } } print "\n"; $NDOS=0; foreach (@atoms) { $ELNAME=$_; for ($i=1; $i<=$mtab{$_}; $i++) { $fname=sprintf("PDOS_S%02d_A%04d.OUT", $idxtab{$_}, $i); print "\nRead : ",$fname ; open(pdos, $fname) or die "Can't open $fname\n"; @pdos=; close(pdos); if ($NDOS==0) { foreach (@pdos) { if (/\d/) {$NDOS++}; } $NDOS/=32; $NDOS++; #- init to 0 for ($j=0; $j<$NDOS-1; $j++) { $atw_su[$j]=0; $atw_pu[$j]=0; $atw_du[$j]=0; $atw_fu[$j]=0; $atw_sd[$j]=0; $atw_pd[$j]=0; $atw_dd[$j]=0; $atw_fd[$j]=0; $att_su[$j]=0; $att_pu[$j]=0; $att_du[$j]=0; $att_fu[$j]=0; $att_sd[$j]=0; $att_pd[$j]=0; $att_dd[$j]=0; $att_fd[$j]=0; $attc_su[$j]=0; $attc_pu[$j]=0; $attc_du[$j]=0; $attc_fu[$j]=0; $attc_sd[$j]=0; $attc_pd[$j]=0; $attc_dd[$j]=0; $attc_fd[$j]=0; } } $atfout=sprintf("_%s_%04d.dat",$ELNAME,$i); open(atpart, ">".$atfout) or die "Can't open output file $atfout\n"; if ($SPOL ) { print atpart "# spin up - s,p,d,f and spin down s,p,d,f\n"; } else { print atpart "# s, p, d, f\n";} for ($q=0; $q<$#pdos; $q++) { ($TMP,$pdosx[$q],$pdosy[$q])=split(/\s+/,$pdos[$q]); $pdosx[$q]*=$FACTOR; $pdosy[$q]/=$FACTOR; } for ($j=0; $j<$NDOS-1; $j++) { $at_su[$j]=$pdosy[$j]; if ($SPOL ) {$at_sd[$j]=$pdosy[$j+16*$NDOS];} $at_pu[$j]=0; $at_pd[$j]=0; $at_du[$j]=0; $at_dd[$j]=0; $at_fu[$j]=0; $at_fd[$j]=0; for ($q=1; $q<4; $q++) { $at_pu[$j]+=$pdosy[$j+$q*$NDOS]; if ($SPOL ) {$at_pd[$j]+=$pdosy[$j+16*$NDOS+$q*$NDOS];} } for ($q=4; $q<9; $q++) { $at_du[$j]+=$pdosy[$j+$q*$NDOS]; if ($SPOL ) {$at_dd[$j]+=$pdosy[$j+16*$NDOS+$q*$NDOS];} } for ($q=9; $q<16; $q++) { $at_fu[$j]+=$pdosy[$j+$q*$NDOS]; if ($SPOL ) {$at_fd[$j]+=$pdosy[$j+16*$NDOS+$q*$NDOS];} } print atpart $pdosx[$j], " ",$at_su[$j]," ",$at_pu[$j]," ",$at_du[$j]," ",$at_fu[$j]; if ($SPOL ) { print atpart " ",$at_sd[$j]," ",$at_pd[$j]," ",$at_dd[$j]," ",$at_fd[$j],"\n";} else {print atpart "\n";} $atw_su[$j]+=$at_su[$j]; $atw_pu[$j]+=$at_pu[$j]; $atw_du[$j]+=$at_du[$j]; $atw_fu[$j]+=$at_fu[$j]; $atw_sd[$j]+=$at_sd[$j]; $atw_pd[$j]+=$at_pd[$j]; $atw_dd[$j]+=$at_dd[$j]; $atw_fd[$j]+=$at_fd[$j]; } close atpart; print "\nWritten ",$atfout; #-- $gatfout=sprintf("_g_%s_%04d",$ELNAME,$i); open(GNU,">".$gatfout.".gnu") or die "can't open $gatfout\n"; print GNU $TERM,"\n",$OPT,"\n"; print GNU "set output \"$gatfout.$SUF\"\n"; print GNU "set xlabel \"Eb [eV]\"\n"; print GNU "set ylabel \"DOS [st/eV f.u.]\"\n"; print GNU "set title \"$ELNAME - $i\"\n"; print GNU "plot \"$atfout\" using 1:2 smooth uniq t 's' "; printf GNU ", \"$atfout\" using 1:3 smooth uniq t \'p\' "; printf GNU ", \"$atfout\" using 1:4 smooth uniq t \'d\' "; printf GNU ", \"$atfout\" using 1:5 smooth uniq t \'f\' "; if ($SPOL ) { print GNU ", \"$atfout\" using 1:6 smooth uniq t \'s\' "; print GNU ", \"$atfout\" using 1:7 smooth uniq t \'p\' "; print GNU ", \"$atfout\" using 1:8 smooth uniq t \'d\' "; print GNU ", \"$atfout\" using 1:9 smooth uniq t \'f\' "; } close(GNU); print "\nWritten ",$gatfout,".gnu"; #-- } $atwfout=sprintf("_%s.dat",$ELNAME); #at - atomic DOS, atw - given specie dos, att - total dos , attc - total dos with crossection open(atwpart, ">".$atwfout) or die "Can't open output file $atwfout \n"; if ($SPOL ) { print atwpart "# spin up - s,p,d,f and spin down s,p,d,f\n"; } else { print atwpart "# s, p, d, f\n";} if ($CR{$ELNAME} ne "") { ($Ks,$Kp,$Kd,$Kf)=split(/\,/,$CR{$ELNAME}); } else {$Ks=$Kp=$Kd=$Kf=0; print "\n----------------- No $ELNAME in CROSEC, Using 0 as crossection\n";}; for ($j=0; $j<$NDOS-1; $j++) { $att_su[$j]+=$atw_su[$j]; $att_pu[$j]+=$atw_pu[$j]; $att_du[$j]+=$atw_du[$j]; $att_fu[$j]+=$atw_fu[$j]; $att_sd[$j]+=$atw_sd[$j]; $att_pd[$j]+=$atw_pd[$j]; $att_dd[$j]+=$atw_dd[$j]; $att_fd[$j]+=$atw_fd[$j]; $attc_su[$j]+=$atw_su[$j]*$Ks; $attc_pu[$j]+=$atw_pu[$j]*$Kp; $attc_du[$j]+=$atw_du[$j]*$Kd; $attc_fu[$j]+=$atw_fu[$j]*$Kf; $attc_sd[$j]+=$atw_sd[$j]*$Ks; $attc_pd[$j]+=$atw_pd[$j]*$Kp; $attc_dd[$j]+=$atw_dd[$j]*$Kd; $attc_fd[$j]+=$atw_fd[$j]*$Kf; print atwpart $pdosx[$j], " ",$atw_su[$j]," ",$atw_pu[$j]," ",$atw_du[$j]," ",$atw_fu[$j]; if ($SPOL ) { print atwpart " ",$atw_sd[$j]," ",$atw_pd[$j]," ",$atw_dd[$j]," ",$atw_fd[$j],"\n";} else {print atwpart "\n";} } close atwpart; #- $gatwfout=sprintf("_g_%s",$ELNAME); open(GNU,">".$gatwfout.".gnu") or die "can't open $gatwfout\n"; print GNU $TERM,"\n",$OPT,"\n"; print GNU "set output \"$gatwfout.$SUF\"\n"; print GNU "set xlabel \"Eb [eV]\"\n"; print GNU "set ylabel \"DOS [st/eV f.u.]\"\n"; print GNU "set title \"$ELNAME \"\n"; print GNU "plot \"$atwfout\" using 1:2 smooth uniq t 's' "; printf GNU ", \"$atwfout\" using 1:3 smooth uniq t \'p\' "; printf GNU ", \"$atwfout\" using 1:4 smooth uniq t \'d\' "; printf GNU ", \"$atwfout\" using 1:5 smooth uniq t \'f\' "; if ($SPOL ) { print GNU ", \"$atwfout\" using 1:6 smooth uniq t \'s\' "; print GNU ", \"$atwfout\" using 1:7 smooth uniq t \'p\' "; print GNU ", \"$atwfout\" using 1:8 smooth uniq t \'d\' "; print GNU ", \"$atwfout\" using 1:9 smooth uniq t \'f\' "; } close(GNU); print "\nWritten ",$gatwfout,".gnu"; #- print "\nWritten ",$atwfout; for ($j=0; $j<$NDOS-1; $j++) { $atw_su[$j]=0; $atw_pu[$j]=0; $atw_du[$j]=0; $atw_fu[$j]=0; $atw_sd[$j]=0; $atw_pd[$j]=0; $atw_dd[$j]=0; $atw_fd[$j]=0; } } open(att, ">_TDOS.dat") or die "Can't open output file TDOS.dat \n"; open(attc, ">_cTDOS.dat") or die "Can't open output file cTDOS.dat \n"; for ($j=0; $j<$NDOS-1; $j++) { $u=$att_su[$j]+$att_pu[$j]+$att_du[$j]+$att_fu[$j]; $d=$att_sd[$j]+$att_pd[$j]+$att_dd[$j]+$att_fd[$j]; $uc=$attc_su[$j]+$attc_pu[$j]+$attc_du[$j]+$attc_fu[$j]; $dc=$attc_sd[$j]+$attc_pd[$j]+$attc_dd[$j]+$attc_fd[$j]; if ($SPOL ) { print att $pdosx[$j], " ",$u-$d," ",$u," ",$d,"\n"; print attc $pdosx[$j], " ",$uc-$dc," ",$uc," ",$dc,"\n"; } else { print att $pdosx[$j], " ",$u,"\n"; print attc $pdosx[$j], " ",$u,"\n"; } } close att; print "\nWritten _TDOS.dat"; close attc; print "\nWritten _cTDOS.dat"; print "\n"; elk-10.4.5/PaxHeaders/COPYING0000644000000000000000000000013214760372400012470 xustar0030 mtime=1740764416.836372227 30 atime=1740764416.835372222 30 ctime=1740764416.836372227 elk-10.4.5/COPYING0000644002504400250440000012356414760372400015225 0ustar00dewhurstdewhurst00000000000000 GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The GNU General Public License is a free, copyleft license for software and other kinds of works. The licenses for most software and other practical works are designed to take away your freedom to share and change the works. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change all versions of a program--to make sure it remains free software for all its users. We, the Free Software Foundation, use the GNU General Public License for most of our software; it applies also to any other work released this way by its authors. You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. 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The Corresponding Source for a work in source code form is that same work. 2. Basic Permissions. All rights granted under this License are granted for the term of copyright on the Program, and are irrevocable provided the stated conditions are met. This License explicitly affirms your unlimited permission to run the unmodified Program. The output from running a covered work is covered by this License only if the output, given its content, constitutes a covered work. This License acknowledges your rights of fair use or other equivalent, as provided by copyright law. You may make, run and propagate covered works that you do not convey, without conditions so long as your license otherwise remains in force. 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If you convey an object code work under this section in, or with, or specifically for use in, a User Product, and the conveying occurs as part of a transaction in which the right of possession and use of the User Product is transferred to the recipient in perpetuity or for a fixed term (regardless of how the transaction is characterized), the Corresponding Source conveyed under this section must be accompanied by the Installation Information. But this requirement does not apply if neither you nor any third party retains the ability to install modified object code on the User Product (for example, the work has been installed in ROM). The requirement to provide Installation Information does not include a requirement to continue to provide support service, warranty, or updates for a work that has been modified or installed by the recipient, or for the User Product in which it has been modified or installed. Access to a network may be denied when the modification itself materially and adversely affects the operation of the network or violates the rules and protocols for communication across the network. Corresponding Source conveyed, and Installation Information provided, in accord with this section must be in a format that is publicly documented (and with an implementation available to the public in source code form), and must require no special password or key for unpacking, reading or copying. 7. Additional Terms. "Additional permissions" are terms that supplement the terms of this License by making exceptions from one or more of its conditions. Additional permissions that are applicable to the entire Program shall be treated as though they were included in this License, to the extent that they are valid under applicable law. If additional permissions apply only to part of the Program, that part may be used separately under those permissions, but the entire Program remains governed by this License without regard to the additional permissions. When you convey a copy of a covered work, you may at your option remove any additional permissions from that copy, or from any part of it. (Additional permissions may be written to require their own removal in certain cases when you modify the work.) You may place additional permissions on material, added by you to a covered work, for which you have or can give appropriate copyright permission. Notwithstanding any other provision of this License, for material you add to a covered work, you may (if authorized by the copyright holders of that material) supplement the terms of this License with terms: a) Disclaiming warranty or limiting liability differently from the terms of sections 15 and 16 of this License; or b) Requiring preservation of specified reasonable legal notices or author attributions in that material or in the Appropriate Legal Notices displayed by works containing it; or c) Prohibiting misrepresentation of the origin of that material, or requiring that modified versions of such material be marked in reasonable ways as different from the original version; or d) Limiting the use for publicity purposes of names of licensors or authors of the material; or e) Declining to grant rights under trademark law for use of some trade names, trademarks, or service marks; or f) Requiring indemnification of licensors and authors of that material by anyone who conveys the material (or modified versions of it) with contractual assumptions of liability to the recipient, for any liability that these contractual assumptions directly impose on those licensors and authors. All other non-permissive additional terms are considered "further restrictions" within the meaning of section 10. If the Program as you received it, or any part of it, contains a notice stating that it is governed by this License along with a term that is a further restriction, you may remove that term. If a license document contains a further restriction but permits relicensing or conveying under this License, you may add to a covered work material governed by the terms of that license document, provided that the further restriction does not survive such relicensing or conveying. If you add terms to a covered work in accord with this section, you must place, in the relevant source files, a statement of the additional terms that apply to those files, or a notice indicating where to find the applicable terms. Additional terms, permissive or non-permissive, may be stated in the form of a separately written license, or stated as exceptions; the above requirements apply either way. 8. 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Moreover, your license from a particular copyright holder is reinstated permanently if the copyright holder notifies you of the violation by some reasonable means, this is the first time you have received notice of violation of this License (for any work) from that copyright holder, and you cure the violation prior to 30 days after your receipt of the notice. Termination of your rights under this section does not terminate the licenses of parties who have received copies or rights from you under this License. If your rights have been terminated and not permanently reinstated, you do not qualify to receive new licenses for the same material under section 10. 9. Acceptance Not Required for Having Copies. You are not required to accept this License in order to receive or run a copy of the Program. Ancillary propagation of a covered work occurring solely as a consequence of using peer-to-peer transmission to receive a copy likewise does not require acceptance. However, nothing other than this License grants you permission to propagate or modify any covered work. These actions infringe copyright if you do not accept this License. Therefore, by modifying or propagating a covered work, you indicate your acceptance of this License to do so. 10. Automatic Licensing of Downstream Recipients. Each time you convey a covered work, the recipient automatically receives a license from the original licensors, to run, modify and propagate that work, subject to this License. You are not responsible for enforcing compliance by third parties with this License. An "entity transaction" is a transaction transferring control of an organization, or substantially all assets of one, or subdividing an organization, or merging organizations. If propagation of a covered work results from an entity transaction, each party to that transaction who receives a copy of the work also receives whatever licenses to the work the party's predecessor in interest had or could give under the previous paragraph, plus a right to possession of the Corresponding Source of the work from the predecessor in interest, if the predecessor has it or can get it with reasonable efforts. You may not impose any further restrictions on the exercise of the rights granted or affirmed under this License. For example, you may not impose a license fee, royalty, or other charge for exercise of rights granted under this License, and you may not initiate litigation (including a cross-claim or counterclaim in a lawsuit) alleging that any patent claim is infringed by making, using, selling, offering for sale, or importing the Program or any portion of it. 11. Patents. A "contributor" is a copyright holder who authorizes use under this License of the Program or a work on which the Program is based. The work thus licensed is called the contributor's "contributor version". A contributor's "essential patent claims" are all patent claims owned or controlled by the contributor, whether already acquired or hereafter acquired, that would be infringed by some manner, permitted by this License, of making, using, or selling its contributor version, but do not include claims that would be infringed only as a consequence of further modification of the contributor version. For purposes of this definition, "control" includes the right to grant patent sublicenses in a manner consistent with the requirements of this License. Each contributor grants you a non-exclusive, worldwide, royalty-free patent license under the contributor's essential patent claims, to make, use, sell, offer for sale, import and otherwise run, modify and propagate the contents of its contributor version. In the following three paragraphs, a "patent license" is any express agreement or commitment, however denominated, not to enforce a patent (such as an express permission to practice a patent or covenant not to sue for patent infringement). To "grant" such a patent license to a party means to make such an agreement or commitment not to enforce a patent against the party. If you convey a covered work, knowingly relying on a patent license, and the Corresponding Source of the work is not available for anyone to copy, free of charge and under the terms of this License, through a publicly available network server or other readily accessible means, then you must either (1) cause the Corresponding Source to be so available, or (2) arrange to deprive yourself of the benefit of the patent license for this particular work, or (3) arrange, in a manner consistent with the requirements of this License, to extend the patent license to downstream recipients. "Knowingly relying" means you have actual knowledge that, but for the patent license, your conveying the covered work in a country, or your recipient's use of the covered work in a country, would infringe one or more identifiable patents in that country that you have reason to believe are valid. If, pursuant to or in connection with a single transaction or arrangement, you convey, or propagate by procuring conveyance of, a covered work, and grant a patent license to some of the parties receiving the covered work authorizing them to use, propagate, modify or convey a specific copy of the covered work, then the patent license you grant is automatically extended to all recipients of the covered work and works based on it. A patent license is "discriminatory" if it does not include within the scope of its coverage, prohibits the exercise of, or is conditioned on the non-exercise of one or more of the rights that are specifically granted under this License. You may not convey a covered work if you are a party to an arrangement with a third party that is in the business of distributing software, under which you make payment to the third party based on the extent of your activity of conveying the work, and under which the third party grants, to any of the parties who would receive the covered work from you, a discriminatory patent license (a) in connection with copies of the covered work conveyed by you (or copies made from those copies), or (b) primarily for and in connection with specific products or compilations that contain the covered work, unless you entered into that arrangement, or that patent license was granted, prior to 28 March 2007. Nothing in this License shall be construed as excluding or limiting any implied license or other defenses to infringement that may otherwise be available to you under applicable patent law. 12. No Surrender of Others' Freedom. If conditions are imposed on you (whether by court order, agreement or otherwise) that contradict the conditions of this License, they do not excuse you from the conditions of this License. If you cannot convey a covered work so as to satisfy simultaneously your obligations under this License and any other pertinent obligations, then as a consequence you may not convey it at all. For example, if you agree to terms that obligate you to collect a royalty for further conveying from those to whom you convey the Program, the only way you could satisfy both those terms and this License would be to refrain entirely from conveying the Program. 13. Use with the GNU Affero General Public License. Notwithstanding any other provision of this License, you have permission to link or combine any covered work with a work licensed under version 3 of the GNU Affero General Public License into a single combined work, and to convey the resulting work. The terms of this License will continue to apply to the part which is the covered work, but the special requirements of the GNU Affero General Public License, section 13, concerning interaction through a network will apply to the combination as such. 14. Revised Versions of this License. The Free Software Foundation may publish revised and/or new versions of the GNU General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Program specifies that a certain numbered version of the GNU General Public License "or any later version" applies to it, you have the option of following the terms and conditions either of that numbered version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of the GNU General Public License, you may choose any version ever published by the Free Software Foundation. If the Program specifies that a proxy can decide which future versions of the GNU General Public License can be used, that proxy's public statement of acceptance of a version permanently authorizes you to choose that version for the Program. Later license versions may give you additional or different permissions. However, no additional obligations are imposed on any author or copyright holder as a result of your choosing to follow a later version. 15. Disclaimer of Warranty. THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 16. Limitation of Liability. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. 17. Interpretation of Sections 15 and 16. If the disclaimer of warranty and limitation of liability provided above cannot be given local legal effect according to their terms, reviewing courts shall apply local law that most closely approximates an absolute waiver of all civil liability in connection with the Program, unless a warranty or assumption of liability accompanies a copy of the Program in return for a fee. END OF TERMS AND CONDITIONS How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively state the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . Also add information on how to contact you by electronic and paper mail. If the program does terminal interaction, make it output a short notice like this when it starts in an interactive mode: Copyright (C) This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, your program's commands might be different; for a GUI interface, you would use an "about box". You should also get your employer (if you work as a programmer) or school, if any, to sign a "copyright disclaimer" for the program, if necessary. For more information on this, and how to apply and follow the GNU GPL, see . The GNU General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Lesser General Public License instead of this License. But first, please read . -------------------------------------------------------------------------------- GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. This version of the GNU Lesser General Public License incorporates the terms and conditions of version 3 of the GNU General Public License, supplemented by the additional permissions listed below. 0. Additional Definitions. As used herein, "this License" refers to version 3 of the GNU Lesser General Public License, and the "GNU GPL" refers to version 3 of the GNU General Public License. "The Library" refers to a covered work governed by this License, other than an Application or a Combined Work as defined below. An "Application" is any work that makes use of an interface provided by the Library, but which is not otherwise based on the Library. Defining a subclass of a class defined by the Library is deemed a mode of using an interface provided by the Library. A "Combined Work" is a work produced by combining or linking an Application with the Library. The particular version of the Library with which the Combined Work was made is also called the "Linked Version". The "Minimal Corresponding Source" for a Combined Work means the Corresponding Source for the Combined Work, excluding any source code for portions of the Combined Work that, considered in isolation, are based on the Application, and not on the Linked Version. The "Corresponding Application Code" for a Combined Work means the object code and/or source code for the Application, including any data and utility programs needed for reproducing the Combined Work from the Application, but excluding the System Libraries of the Combined Work. 1. Exception to Section 3 of the GNU GPL. You may convey a covered work under sections 3 and 4 of this License without being bound by section 3 of the GNU GPL. 2. Conveying Modified Versions. If you modify a copy of the Library, and, in your modifications, a facility refers to a function or data to be supplied by an Application that uses the facility (other than as an argument passed when the facility is invoked), then you may convey a copy of the modified version: a) under this License, provided that you make a good faith effort to ensure that, in the event an Application does not supply the function or data, the facility still operates, and performs whatever part of its purpose remains meaningful, or b) under the GNU GPL, with none of the additional permissions of this License applicable to that copy. 3. Object Code Incorporating Material from Library Header Files. The object code form of an Application may incorporate material from a header file that is part of the Library. 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If the Library as you received it specifies that a proxy can decide whether future versions of the GNU Lesser General Public License shall apply, that proxy's public statement of acceptance of any version is permanent authorization for you to choose that version for the Library. elk-10.4.5/PaxHeaders/README0000644000000000000000000000013214760372400012315 xustar0030 mtime=1740764416.849372295 30 atime=1740764416.848372289 30 ctime=1740764416.849372295 elk-10.4.5/README0000644002504400250440000000366514760372400015051 0ustar00dewhurstdewhurst00000000000000 +------------------------------+ | The Elk FP-LAPW Code | +------------------------------+ This code is distributed under the terms of the GNU General Public License. See the file COPYING for license details. Elk is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. Elk is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with Elk. If not, see http://www.gnu.org/licenses/. Elk can be compiled by first editing the file 'make.inc' in this directory to suit your compiler and available libraries, followed by running 'make all'. This will compile the main code as well as several auxiliary programs. A test suite is available: entering 'make test' will check the output of your executable against a standard set. This may take some time to complete. If Elk was compiled with MPI then use 'make test-mpi' instead. The Libxc package can also be tested using 'make test-libxc' (or 'make test-libxc-mpi' with MPI). Auxiliary programs include 'spacegroup' for producing crystal geometries from spacegroup data, and 'eos' for fitting equations of state to energy-volume data. Elk is updated regularly with new features and bug fixes. Features not listed as 'experimental' may be used for production but, as with any code, please check the consistency of your results carefully. -------------------------------------------------------------------------------- J. K. Dewhurst, S. Sharma L. Nordstrom, F. Cricchio, O. Granas E. K. U. Gross elk-10.4.5/PaxHeaders/release_notes.txt0000644000000000000000000000013214760372400015026 xustar0030 mtime=1740764416.862372362 30 atime=1740764416.861372357 30 ctime=1740764416.862372362 elk-10.4.5/release_notes.txt0000644002504400250440000017743714760372400017573 0ustar00dewhurstdewhurst00000000000000elk-10.4.5 -added kinetic energy density functional ktype=51; this is the Thomas-Fermi functional derivative scaled to match the exact tau; used for partially deorbitalised meta-GGA functionals; experimental feature -Eddie Harris-Lee added an option to save the mixer work array; enabled by setting 'mixsave' to .true.; this should improve the convergence of restarted calculations -the first-variational Hamiltonian set up is now much faster -made some of the tests less fragile; test failures should not occur anymore -added a third column to the ultra long-range band structure; this is the expectation value of the reciprocal space distance from the central k-point -fixed a race condition bug in gencore -added documentation elk-10.3.12 -Pietro Bonfa added an option of having a reference set of lattice vectors (avecref), used for generating the set of G-vectors and derived quantities; this is useful for keeping the G-vector grid fixed when calculating precise energy-volume curves -made the APW-APW part of Hamiltonian numerically Hermitian; this improves stability of the code when rgkmax is large; thanks to Pietro Bonfa for all the testing -power and energy density of the time-dependent A-field is now written with task=455 -Fourier transform of the time-dependent electric field is written with task=456 -the order of the muffin-tin gradient smoothing (msmgmt) is now set to zero by default -the polynomial order for computing the gradient of the APW and local orbitals at the muffin-tin radius (npapwlo) has been separated into two variables npapw and nplorb and increased from 4 to 8 -made adjustments to the 'vhighq' and 'uhighq' settings -added a strain-stress example, see: elk/examples/strain-stress/quartz/ -'trimvg' has been removed as an input variable: it is now effectively always enabled -total muffin-tin volume and ratio of total muffin-tin to unit cell volume is now written to INFO.OUT; thanks to Markus Meinert -the first- and second-variational eigenvalue equations are now faster thanks to larger work arrays -the real first-variational Hamiltonian setup is now more memory efficient -added more documentation -task 120 (writing the momentum matrix elements) will now always write to disk irrespective of 'wrtdsk' -minor optimisations and improvements -added a batch calculation of the spin-spiral state of γ-Fe, see: elk/examples/batch-calculations/spin-spiral -the equation-of-state (EOS) code now produces additional output elk-10.2.4 -many optimisations -Wenhan Chen added the ultra long-range total density of states (DOS) with task=710 -removed a small amount (10^-10) from the valence charge in order to pin the Fermi energy to the highest occupied band; this improves stability when autolinengy=.true.; thanks to Pietro Bonfa for the careful testing -added new variable 'rmtscf' which is the scaling factor for all input muffin-tin radii elk-10.1.15 -updated Elk to work with the Libxc Fortran 2003 interface and allow use of both versions 6 and 7, following discussion on the forum -minor updates and optimisations elk-10.1.12 -new tasks for plotting the Fermi surface: task=103 writes a single smooth delta function at the Fermi energy; task=104 writes separate smooth delta functions at the Fermi energy for each eigenvalue; thanks to Wenhan Chen for adding this -added the ultra long-range spin dipole-dipole interaction; this is enabled by setting 'tbdipu' to .true.; this is an experimental feature -the spin dipole magnetic field can now be scaled with the variable 'bdipscf' (default 1); this applies to both the microscopic and ultra long-range fields -Eddie Harris-Lee found a symmetry problem with the static spin-dependent vector potential; this is now fixed -added a restart option: just create an empty file RESTART in the running directory and Elk will re-read elk.in and start again; this is useful when running on a shared computer system and you want to change an input parameter without losing your slot -added 'tpdos' flag; set this to .false. and the partial DOS will not be calculated; this can speed up TDDFT calculations when the PDOS is not required -fixed the Magneto-optical Kerr effect (MOKE) example in elk/examples/TDDFT-optics/Ni-MOKE -added code documentation -many small improvements and optimisations -fixed a problem with the time- and k-point dependent excited charge and magnetisation written when 'tdxrmk' is set to .true. elk-10.0.15 -considerable speed-up of most of the code thanks to improved use of the fast Fourier transform; real-time evolution is now over twice as fast -improved DFPT phonon calculations for heavier atoms by changing how the Hellmann-Feynman derivative is evaluated -improved symmetrisation of the phonon dispersions by enforcing time reversal symmetry -non-analytic term for the LO-TO splitting in polar semiconductors can now be included by setting 'tphnat' to .true.; this requires that the dielectric function tensor and Born effective charges are calculated first -new and updated phonon examples for hBC and GaAs in the elk/examples/phonons-superconductivity directory; thanks to Felix Kahlert for testing the GaAs example -Eddie Harris-Lee added to the spin-current code -Wenhan Chen added to the ultra long-range code -the time- and k-point dependent excited charge and magnetisation can now be written every ntswrite steps by setting tdxrmk to .true. -the calculated linear and non-linear optical components can now be specified with the number 'noptcomp' rather than having to list them individually with 'optcomp' -fixed an issue with the Wannier90 spin-polarised matrix elements written to wannier.spn; the y-component had been negated -the FFT prime factors can now be chosen with 'npfftg', 'npfftgc', 'npfftq' and 'npfftw' for the G-vector, coarse G-vector, Q-vector (for ultra long-range) and Matsubara frequency FFTs, respectively -Mössbauer hyperfine field calculations are now more accurate elk-9.6.8 -fixed an issue with Fermi surface plotting for the collinear spin-polarised case; the k-point set is not reduced for the collinear spin-polarised case; thanks to Wenhan Chen for discovering this -many simplifications and optimisations in the code -changed smallest allowed perturbation theory denominator (epsdev) from 0.005 to 0.0025 for DFPT phonon calculations -added more examples, including the DFPT phonon dispersion of NiTe2 thanks to Jerry Li and the altermagnet CrSb thanks to Wenhan Chen -added two more Wannier90 examples: graphene thanks to Jyoti Krishna and the spin Hall conductivity of Pt thanks to Markus Meinert -further optimised OpenMP parallelism -documented all the tasks in the manual elk-9.5.14 -Wannier90 UNK files are now written; thanks to Andrew Shyichuk for the suggestion -made a work-around for an Intel compiler bug which occurs when extra Wannier90 data is read from elk.in; this problem was discovered by Jerry Li -added Wannier90 copper example thanks to Jerry Li -improved the application of a constant electric field across the unit cell; the maximum distance over which it is applied can now be set with 'dmaxefc' -included an example and test case for a constant electric field across the cell; the example can be found in elk/examples/electric-field/WSe2-bilayer and demonstrates band gap closure under applied high field strengths -the average electric field in each muffin-tin is written to INFO.OUT when an electric field is applied -added a high harmonic generation (HHG) example; see elk/examples/TDDFT-time-evolution/GaAs-HHG -further improved OpenMP parallelism -minor optimisations elk-9.5.1 -fixed an issue with the scissor operator applied to TDDFT -fixed a problem with FFTW called by several threads simultaneously; thanks to Andreas Fischer for discovering this -task=485 (writeejw) has been removed; the frequency-dependent electric field (EFIELDW.OUT) and total current (JTOTW.OUT) are now written with task=480/481 -the Wannier90 initial projections file wannier.amn is now always written; however, the projections are set to random complex numbers; this appears to have improved the Wannierisation step -the number of Wannier wavefunctions (num_wann) can now be less than number of bands; if num_wann ≤ 0 then num_wann → num_bands+num_wann -updated the Wannier90 examples -fixed an issue with the time-dependent total energy -several OpenMP optimisations elk-9.4.2 -further improvements to the GW code, including changing some parts to single-precision arithmetic -fixed a problem with thread allocation discovered by Andreas Fischer and colleagues here -replaced complex-complex FFTs to real-complex where possible -task 485 now also outputs the frequency-dependent electric field as EFIELDW.OUT -minor changes and optimisations elk-9.2.12 -fixed intialisation issue with writing tensor moments via task=400 with DFT+U and inpdftu=5; thanks to Marjana Lezaic for pointing this out -added a new feature for averaging the muffin-tin radii in order to stabilise some calculations with large variation in radii; set the variable 'mrmtav' to the order of averaging of the radii; see the manual for details -made improvements to the GW code -adjusted the parameter settings used for 'stable' and 'metagga' options -added documentation to code elk-9.2.5 -further improved meta-GGA partial deorbitalisation; re-enabled the 'metagga' option; set this to .true. when running meta-GGA calculations and the code sets several input variables to improve convergence; see examples for details -setting 'trimvg' to .true. (which is the default) causes only the exchange-correlation potential to be trimmed for |G| > 2 gkmax instead of the full Kohn-Sham potential; this improves the smoothness of energy-volume curves -calculation of the BSE dielectric function (task=187) is now considerably faster and runs in parallel -added the constant term associated with a static A-field to the total energy -modified the findsymcrys routine so that all symmetries are found even when tshift=.false. elk-9.1.15 -added piezoelectric and magnetoelectric tensors as tasks 380 and 390, respectively; see the examples for details; these are currently experimental features -exchange-correlation functionals with Laplacian terms now working; this includes the deorbitalised functionals of Mejia-Rodriguez and Trickey, Phys. Rev. B 98, 115161 (2018) -improved the meta-GGA partial deorbitalisation: it now works with the complete range of kinetic energy density functionals in Libxc (see arXiv:2304.02363) -improved the interface to Libxc -removed potential-only meta-GGA functionals -time-dependent Kohn-Sham states are now orthogonlised using a singular value decomposition every 'ntsorth' time-steps in order to improve stability; the default is 1000 time-steps -new task 485 outputs the Fourier transform of the time-dependent total current J(ω) -new input variable 'jtconst0' will, when set to .true., zero the constant part of J(t) before the dielectric function is calculated with tasks 480 and 481 -changed large parts of the code to single-precision arithmetic including Hartree-Fock, RDMFT, OEP, GW and the linear-response functions; as a consequence the code is considerably faster -changed relational operator symbols such as .le., .gt., etc. to '<=', '>', etc. in line with modern Fortran style -increased maximum allowed number of files on the RAM disk to 32 -many optimisations and minor bug fixes -added more and improved existing OpenMP parallelism -Elk has been recognized with a Community Leader Award by SourceForge; thanks to all the users and contributors for making the code as useful as it is, as well as for making the forums a congenial place for everyone elk-8.8.26 -molecular dynamics now available with task=420/421; see the examples in the elk/examples/molecular-dynamics directory -simulated annealing calculations for crystal structure discovery are now possible; see the example in elk/examples/molecular-dynamics/annealing; note that this is an experimental feature -removed the 'msmooth' option -restored the 'trimvg' option and enabled it by default; this makes calculations more stable -changed the 'stable' options -structural optimisation is now more reliable -muffin-tin radii can now increase as well as decrease during structural optimisation or molecular dynamics runs -added examples of the coupled electron-phonon Bogoliubov equations; see elk/examples/Bogoliubov -added a 'step' type A-field; this corresponds to a vector potential which is switched on and off at given times -improved the iterative eigenvalue method for the first-variational step -minor optimisations and improvements elk-8.7.10 -fixed a problem with calculating the current density for spin-spirals; thanks to Zhiwei Li for finding this -minor optimisations elk-8.7.6 -fixed an issue which affects thread creation in OpenMP nested loops with libgomp; this should give a considerable increase in speed for Elk compiled with GFortran -minor optimisations and bug fixes elk-8.7.2 -fixed problem of writing TDDFT density of states with wrtdsk=.false., discovered by Eddie Harris-Lee -fixed problem of restarting from TDDFT backup files, found by Mila Adamska -removed an OpenMP regression which caused substantial slow-down of TDDFT -added more documentation -minor optimisations and bug fixes elk-8.6.7 -added dynamical Born effective charges (dynBEC); see Phys. Rev. B 106, L180303 (2022) -included a dynBEC example of hexagonal boron nitride; see the elk/examples/Born-effective-charge/hBN-dynBEC/ directory -fixed a problem with spin-unpolarised DFT+U calculations; thanks to Mike Bruckhoff for discovering this -updated to Libxc version 6 -changed to single-precision orbitals in many routines; this should reduce memory requirements and improve speed -removed the bundled BLAS/LAPACK and FFTPACK libraries -removed the 'setup' script and modified the 'make.inc' file elk-8.5.10 -improved OpenMP parallelism -added variables to VARIABLES.OUT which are written on completion of geometry optimisation, for example 'engytot (geomopt)' -adjusted several default parameters elk-8.5.2 -created an interface to the kinetic energy functionals of Libxc -further optimisation of the code -added magnetic anisotropy energy (MAE) test -fixed a problem of using wrtdsk=.false. with TDDFT -various minor bug fixes elk-8.4.30 -included the Libxc interface (libxcf90.f90) again with Elk; thanks to Michael Banck for pointing out a problem with its omission -fixed a minor problem with electron localisation function (ELF) plots -several small changes and optimisations elk-8.4.21 -fixed problem with Ehrenfest TDDFT restarts (task 463); thanks to Peter Elliott for discovering this bug -added option to avoid writing some direct access files to disk; this can be done by setting 'wrtdsk=.false.' and can speed the code up dramatically, particularly on networked filesystems; however, this can result in the code crashing for some tasks and should be used carefully! -made some small changes (particularly to the RAM disk feature) to improve portability; tested the code with Intel, GNU, PGI, NAG and NVIDIA Fortran compilers -parallelised the RPA dielectric function calculation (task 121) with MPI -many optimisations and small bug fixes -the coupled electron-phonon Bogoliubov equations method (task 270) has been published as Editors' Suggestion in Physical Review B: https://doi.org/10.1103/PhysRevB.105.174509 elk-8.4.6 -fixed problem with real-time TDDFT restarts (tasks 461 and 463); this problem occurred only very rarely for systems with particular symmetries; thanks to Antonio Sanna for finding this -added batch calculations as a new feature; with this Elk can perform multiple runs while adjusting a particular parameter -- for example producing an energy vs volume plot; see the examples in elk/examples/batch-calculations -input and output variables will be added to batch calculations upon request -Yunfan Liang and Xavier Gonze discovered a problem in the non-linear optical response formalism of our work in Phys. Rev. B 67, 165332 (2003); consequently, the non-linear optics code has been completely re-written and throughly tested; see the example in /elk/examples/non-linear-optics -the speed ultra long-range calculations has been greatly improved thanks to changes in the generation of the long-range density and magnetisation -several minor bug fixes, optimisations and improvements -Elk has been recognized with a Community Choice award by SourceForge; thanks to all the users and contributors for making the code as useful as it is, as well as for making the forums a congenial place for everyone elk-8.3.22 -fixed a bug which occured when using the OpenBLAS library with Elk's RAM disk feature; thanks to Marcin Dulak for finding this elk-8.3.20 -included missing BLAS and LAPACK files in the package; thanks to Jagdish Kumar for pointing out the omissions elk-8.3.15 -considerable speed-up and optimisations throughout the entire code; spin-polarised calculations in particular are substantially faster -greatly improved the meta-GGA calculations; these no longer require a large number of empty states for good convergence and consequently run much faster; removed the 'metagga' flag; thanks to Pietro Bonfa for the careful testing -checked and highly optimised the TDDFT+U calculations -removed the DFT+U scheme which interpolated between FLL and AFM -rearranged the order of phonon line width plots to match that of the phonon dispersion plots -further improved the electron-phonon Bogoliubov method; thanks to Chung-Yu Wang for the careful testing -rewrote much of the tensor moment code; the tensor moments are now real and exclusively of the 3-index type; the corresponding matrices Gamma_t^kpr are now Hermitian and orthonormal; see the documentation of the routines 'tm2todm' and 'tm3todm' and references therein; thanks to Leon Kerber for extensive testing -writing out the old convention of complex 3-index tensor moments can be enabled with 'tm3old=.true.' -Leon Kerber also fixed a problem with the fixed tensor moment (FTM) code -the input block 'tmomfix' has been removed; use 'tm3fix' instead -included a FTM example in elk/examples/FeGd-fixed-tensor-moment -the RAM disk is now enabled by default; if problems are encountered with this then set 'ramdisk=.false.' -included an example for calculating the dielectric function using time evolution; see elk/examples/TDDFT-time-evolution/Si-dielectric -added more LaTeX documentation to the code -many small improvements and minor bug fixes elk-7.2.42 -added new RAM disk feature which allows Elk to store direct-access files in memory and can dramatically speed up calculations; enable this by setting 'ramdisk' to .true. in elk.in -many optimisations throughout the code -fixed an issue with the scissors operator in optical response code (task=320, 330, 331) for materials which are nearly metallic; thanks to Peter Elliott for pointing this out -further improved the electron-phonon mean-field code -added variables 'scalex', 'scaley' and 'scalez' to the input file; these allow scaling of the unit cell in the Cartesian directions elk-7.1.14 -optimised the second-variational procedure by changing the muffin-tin dot products to single-precision arithmetic; this speeds up this step by at least a factor of two for large systems without losing overall precision or stability -removed 'mixpack', 'phmixpack' and 'mixpacku' routines; Kohn-Sham potentials and fields are now stored in a single array accessed by pointer arrays; this removes the need for packing before and unpacking after mixing -increased speed of direct access reads by removing unnecessary 'close' statements -added an example for the ultra long-range method; see the input file in elk/examples/ultra-long-range/Cr-SDW/ -changed the Wannier90 .win file to improve the wannierisation convergence rate -fixed several bugs in the electron-phonon mean-field method -updated BLAS and LAPACK to version 3.9.0 -minor improvements and bug fixes elk-7.0.12 -Chung-Yu Wang added electron-phonon mean-field theory; this is a new method and still highly experimental -Alyn James wrote an interface for Elk to the DMFT code TRIQS; this interface is maintained in a separate branch of the Elk code: https://github.com/AlynJ/Elk_interface-TRIQS -fixed serious problem with DFT+U for dftu=3 (interpolation of FLL and AFM); this bug was introduced some time ago; we recommend that you check any previous calculations which use dftu=3 -lots of optimisations throughout the code -further improved Ehrenfest dynamics -added the calculation of Born effective charges using Ehrenfest dynamics (task=478); this is intended as a test for the method; Born effective charges are more accurately calculated with the King-Smith and Vanderbilt method (task=208) -Pietro Bonfa found and fixed several problems with the calculation of Mössbauer hyperfine fields -PB also added a new Mössbauer example: antiferromagnetic NiF2; see the examples/Mossbauer/NiF2 directory -Ronald Cohen fixed a bug in iso-volumetric lattice optimisation -RC also discovered a problem with the Wu-Cohen '06 GGA functional which has now been fixed -RC also suggested an efficiency improvement to the non-linear optics code -added tests for non-linear optics -Antonio Sanna helped fix a bug with TD forces -Karel Carva discovered that lmaxo should be at least 7 for phonopy calculations -change the default ntswrite from 10 to 500 time steps in order to reduce I/O -confirmed compatibility with Libxc version 5.1.0 -Further improved the ultra long-range code; the method has now been published: T. Müller, S. Sharma, E. K. U. Gross, and J. K. Dewhurst, Phys. Rev. Lett. 125, 256402 (2020). elk-6.8.4 -Born effective charges using the method of R. D. King-Smith and David Vanderbilt, Phys. Rev. B 47, 1651(R) (1993) are now available; see the directory elk/examples/Born-effective-charge -added Ehrenfest dynamics to the code; see the directory elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest (highly experimental) -upgraded code to be compatible with Libxc version 5; note changes to the make.inc file -the Libxc SCAN functional no longer works with Elk, the regularised version of A. P. Bartók and J. R. Yates, J. Chem. Phys. 150, 161101 (2019) works and should be used instead; see the meta-GGA examples -Aldo Romero and his group interfaced PyProcar to Elk and confirmed that it worked with non-collinear magnetism; PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data from DFT calculations -implemented a great many optimisations throughout the entire code; more aggressive use of the stack instead of the heap, this may require the user to increase the stack space -added the incomplete basis set (IBS) correction to forces from time-dependent vector potential, A(t) -fixed bug related to lattice optimisation with non-symmorphic symmetries thanks to Andrew Shyichuk and Jack Whaley-Baldwin -added several new tests, including one for the stress tensor -updated physical constants to CODATA 2018 -fixed wavefunction and STM plotting thanks to Andrew Shyichuk -fixed bug in GW band structure code thanks to Antik Sihi -fixed problem with fixed tensor moment calculations -fixed problem in TDDFT real-time restart thanks to Peter Elliott -Peter Elliott and JKD also added Maxwell's equations for the macroscopic induced vector potential -updated and improved the ultra long-range code -forces are now written during a TDDFT run every 'ntsforce' time steps -matrix sizes larger than those addressable with four byte integers can now be used with BSE and MPI -Hartree-Fock information is now written to HF_INFO.OUT rather than INFO.OUT -parallelised the Brillouin zone integration (brzint) which considerably speeds up DOS calculations -modified how the potential of the optimised effective potential (OEP) iteration scheme is initialised -removed obsolete command from ProTex Perl script -added tests for Libxc and MPI; run 'make test-libxc' and 'make test-MPI' respectively, or 'make test-all' to test everything -fixed problem with hybrid functionals introduced a few versions back; also added a test for hybrids elk-6.3.2 -very large speedup of the first-variational Hamiltonian and overlap matrix setup; this is particularly apparent for large systems -made all of the numerical radial integrals much more efficient by storing the spline integration weights; this speeds up most of the code -switched radial integral infinitesimal from 1/3 d(r^3) to r^2dr; this improves numerical accuracy and returns to the convention of version 5.2.14 -added full (l,m) and spin characters for plotting the band structure with so-called 'fat bands'; these are performed with new tasks 22 and 23; thanks to Jagdish Kumar for the suggestion -Jagdish Kumar also fixed a problem with the phonon thermodynamic quantities which had an unnecessary prefactor of the number of atoms; see here -fixed a problem with occurs with constant electric fields (when efieldc is made finite) and crystals with non-symmorphic symmetries -Michael Fechner improved the fixed spin moment code by removing the requirement that unspecified muffin-tin fixed moments are checked for symmetry compliance -added 1D plotting of the magnetisation density, exchange-correlation magnetic field, electric field and m(r) x B_xc(r) with tasks 71, 81, 141 and 151, respectively -added density, potential and magnetisation plotting for ultra long-range calculations with tasks 731, 732, 733, 741, 742, 743, 771, 772 and 773 -constant electric fields can now be included in ultra long-range calculations; this can be done by setting the vector efielduc -an arbitrary external Coulomb potential can now be read in for use in the ultra long-range calculations; set trdvclr=.true. and the potential is read from the file VCLR.OUT elk-6.2.8 -Wannier90 interface added thanks to Arsenii Gerasimov, Yaroslav Kvashnin and Lars Nordström; and based on the original work of Duc Le and Jon Lafuente Bartolomé -the Wannier90 interface can be used to produce Hartree-Fock band structures (see example) and also works with non-collinear spin-polarised calculations -ultra long-range (ULR) calculations now available thanks to Tristan Müller (experimental) -self-consistent density GW calculations now available thanks to Arkardy Davydov and others; this is a new method still undergoing testing and is thus experimental -GW density matrix can now be written to file with task=640; the natural orbitals and occupation numbers are written to EVECSV.OUT and OCCSV.OUT, respectively -classical spin and orbital dipole magnetic fields can now be calculated and added to the Kohn-Sham field (set tbdip=.true. and tcden=.true.) -extensive optimisations throughout the code: every task should be noticeably faster -improved OpenMP parallelism -improved accuracy of the Mössbauer hyperfine field calculations -added spin and orbital dipole terms to the hyperfine field -updated constants and conversion factors to CODATA 2018 -added Andrew Shyichuk's improved check for requirement of the Tran-Blaha constant -variational meta-GGA functionals (like SCAN) now work with forces -added Roger Mason's fix to make FFTW thread-safe -René Wirnata has created the Elk Optics Analyzer that helps to visualize and post-process optics output data -regenerated species files with lower order local-orbitals -improved k-point convergence of the electron-phonon coupling constant for calculation of superconducting properties -upgraded to LAPACK 3.8.0 -changed default 'radkpt' from 30 to 40 -many minor improvements and bug fixes elk-5.2.14 -Youzhao Lan found a bug which prevented potential-only meta-GGA functionals (like Tran-Blaha) from being used; this has now been fixed -fixed meta-GGA atomic forces; thanks to Michael Porer for pointing out the problem -Eike Schwier discovered a conflicting MPI variable name and also reported that the code crashes when generating species files; both problems are now fixed -linear-response TDDFT off-diagonal components for q=0 now available (experimental) elk-5.2.10 -GW code is much improved and also faster; the Pade analytic continuation of the self-energy is more stable and reliable -OpenMP parallelism greatly improved; nesting is now permanently switched on and the number of threads is controlled by Elk itself; this should improve scaling on hundreds of CPU cores; please report any problems you have with parallelism on the forum -GW spectral function band-structures are now possible; this feature is still experimental -Yaroslav Kvashnin and Lars Nordström found and fixed a bug in the fixed spin moment direction code -fully variational meta-GGA (in the generalised Kohn-Sham sense) is now running in conjunction with Libxc (experimental) -variational meta-GGA works only with collinear magnetism; let us know if you have an idea on how to extend it to the non-collinear case -Elk now interfaces to Libxc version 4 -- please update your library from version 2 -gauge invariant current density plots in 2D and 3D now available (tasks 372 and 373) -the entire code is much faster, particularly advanced methods like Hartree-Fock, RDMFT, BSE and GW; this is in part due to a 'coarse' Fourier grid for the wavefunctions -the lmaxi has been changed from 3 to 1 and several optimisations based on this have been hard-coded into Elk -Broyden mixing (mixtype=3) is now the default; magnetic calculations will now converge using a small bfieldc or bfcmt thanks to an improved magnetisation initialisation scheme -real-time TDDFT calculations no longer require 'nosym=.true.' but rather 'tshift=.false.' and are much faster as a consequence -2D and 3D current density plotting now available with tasks 272 and 273, respectively -task 480 generates a linear-response dielectric function calculation from a time-evolution run -lots of optimisations everywhere in the code, including additional OpenMP directives -lots of minor improvements and bug fixes -cleaned up and improved examples -several direct access files are not closed after reading which speeds up file I/O; please report any problems with this on the forum elk-4.3.6 -GW approximation now available thanks to Arkadiy Davydov; this is a finite temperature Matsubara implementation; currently it only calculates the k-point resolved spectral function on the real axis; see the 'examples/GW' directory (experimental) -the GW approximation works with spin-orbit coupling and non-collinear magnetism; it can also be run after the optimized effective potential (OEP) method -significant optimisations for Hartree-Fock, OEP, RDMFT and BSE -fixed an minor bug in BSE -greatly improved the stability of lattice optimisation; also reduced the variable 'deltast' to 0.001 -improved the convergence of the electron-phonon coupling parameter with respect to k-points; thanks to Xianxin Wu for the careful testing -removed the variable 'epseph' which determined the sampling window for electron-phonon coupling -added new automatic test for TDDFT time-evolution -upgraded to LAPACK 3.7.0 -Elk now uses the LAPACK routine zheevd for diagonalisation which is faster than zheev -changed the variable 'rstsf' to 'ssxc' -the smearing width 'swidth' can now be set with temperature in kelvin using the variable 'tempk' elk-4.0.15 -changed muffin-tin functions to a 'packed' convention; this improves the memory efficiency and speed for the whole code; completely backward and forward compatible -Michael Fechner found a serious bug in DFT+U which has now been fixed; may affect systems with atoms to which DFT+U is applied and which have symmetric equivalents; MF added to list of contributors -fixed a problem with the laser pulse power density plot (AFPDT.OUT) thanks to Peter Elliot and Tristan Mueller -added the ability to randomize the orbitals at the start of a time-evolution run; use the variable 'rndevt0' to set the random amplitude -improved the accuracy of the Hellmann-Feynman force on the atoms; this also improves the supercell phonon calculations -added the reduced Stoner theory (RST) modification to the exchange-correlation functionals, see: L. Ortenzi, I. I. Mazin, P. Blaha, and L. Boeri, Phys. Rev. B 86, 064437 (2012); use the parameter `rstsf´ to adjust the spin scaling -removed the Pulay mixer (mixtype=2) as it was consistently inferior to Broyden -changed the variables 'lmaxinr' and 'lmaxvr' to 'lmaxi' and 'lmaxo', respectively; the old variables still work in elk.in elk-3.3.15 -lots of optimisations of both speed and memory; many tasks should be noticeably faster -added new 'robust adaptive mixer' (mixtype=4) which should be able to converge almost anything; there are no mixing parameters for this mixer; useful for materials searches when you have to be guaranteed convergence; slower to converge than the default mixing and Broyden mixing -added missing term to DFPT phonons corresponding to the first-order change in occupancies and the Fermi energy for q=0; the phonon dispersion for MgB2 is now in excellent agreement with experiment and previous calculations -the electron-phonon coupling code was greatly improved; produces very good coupling constants for Al, Nb, Pb and MgB2; all of which are in the 'examples/phonons-superconductivity' directory -new variable 'epseph' controls the Fermi surface sampling of the electron-phonon coupling matrix elements -Markus Meinert created a script for calculating optical constants from the diagonal components of the dielectric tensor; it calculates the complex refractive index, reflectivity, absorption coefficient and EELS spectrum; available in the utilities directory -real-time TDDFT now outputs a time-dependent DOS and effective temperature at each time step -setting 'uhighq=.true.' results in an ultra-high-quality calculation; when you absolutely have to have the best elk-3.1.12 -Important: fixed an inaccuracy in the scalar relativistic part of the code which has existed for around 12 years; this may slightly affect calculations of heavy elements; special thanks to Stefaan Cottenier, José A. Flores Livas and Marcin Dulak for the extensive calculations -real-time evolution now works with DFT+U (experimental) -added 'ramp' vector potential to time evolution code; this can simulate constant and constantly increasing electric fields; see manual for details; see the example Si-ramp -lots of optimisations everywhere: code should be noticeably faster -José made some changes to the 'highq' and 'vhighq' options -fixed bug with non-collinear optimised effective potential (OEP) -new task (150) writes out the Kohn-Sham-Dirac eigenvalues of the atomic species -SS added two new f_xc kernels: single iteration bootstrap (fxctype=211) and revised bootstrap (RBO) (fxctype=212), see S. Rigamonti, et al., Phys. Rev. Lett. 114, 146402; added two examples: Ne-RBO and LiF-RBO -improved the accuracy of the magnetic anisotropy energy (MAE) calculation by rotating the spherical coverings of the spherical harmonic transform; thanks to James Glasbrenner for testing -David Ernsting found and fixed a bug in the Compton interpolation routine -improved the stability of structural optimisation -removed the smoothing option from the exchange-correlation magnetic field source projection routine -the number of first-variational states for magnetic systems was twice as large as it needed to be: now fixed -improved the vim syntax highlighting generator; run 'make vim' again -organised the examples into categories -minor bug fixes and improvements -note for developers: changed some of the variable names related to atomic species (purely cosmetic) elk-3.0.18 -fixed electron-phonon coupling again; thanks to Karel Carva and Elie Moujaes for the careful testing and discussion -DFPT phonons now work with MPI -SS added the 'single-iteration bootstrap kernel' for linear optics calculations; this is selected with fxctype=211; see the example 'Ar-bootstrap-single' -SS fixed a problem with RDMFT which had appeared in recent versions -SS made minor changes to the non-linear optics code -Important: fixed problem with the option 'cmagz' for forcing spin-orbit calculations to be collinear; this may affect MAE calculations; thanks to Martin Gmitra for finding this and the careful testing -Important: fixed a problem with the magnetisation directions selected for MAE calculations -reworked the 'ncgga' option for non-collinear GGA calculations; should be much more reliable now -several important optimisations; the Hamiltonian matrix setup and density symmetrisation are now faster -magnetic anisotropy energy (MAE) calculation now outputs the direction vectors; thanks to Galya Madzharova and Yu-ichiro Matsushita for the suggestion -added option 'vhighq' for very high quality calculations;see example 'Os-Delta' -'highq' and 'vhighq' options now write out the parameters which are changed -increased default 'lmaxmat' from 6 to 7 -added new option 'nxlo'; this adds extra local-orbitals to the species in order to make the APW functions smoother; this can make calculations, particularly of excited state properties, more accurate -syntax highlighting now available for the vim editor; just run 'make vim' and highlighting will be enabled elk-3.0.4 -real-time propagation for solids now available thanks to the considerable efforts of Kevin Krieger over the past three years; see the example 'Ni-laser-pulse'; this feature is highly experimental -1D, 2D and 3D integrated electron momentum density (EMD) plots now available thanks to David Ernsting and Stephen Dugdale; these plots can be compared directly to Compton scattering profiles; see the examples 'Li-Compton' and 'Ni-Compton'; still experimental -electron-phonon coupling has now been fixed and is also available for linear-response phonons -large number of optimizations made throughout code -code is more memory efficient in many areas -Arkardy Davydov found a bug in OpenMP nested parallelism for BSE which has now been fixed -fixed bug in magnetic anisotropy energy (MAE) calculation found by José A. Flores Livas -added option for automatically converting species from APW+l.o. to LAPW; see option 'nxapwlo' in manual -greatly improved unit cell optimisation algorithm; now should be very stable; see example 'Ge-lattice-opt' -Markus Meinert updated his 'blocks2columns.py' python code which should now work correctly with EPSILON_xx.OUT files -modified the 'highq' defaults thanks to testest performed by Don Hamann described here -full charge and spin response function can be written to file using task=331 -supercell phonons calculation now work with MPI -removed use of OpenMP ATOMIC directive because of bug in ifort version 11 elk-2.3.22 -Lars Nordström, Francesco Cricchio and JKD added fixed tensor moment (FTM) calculations (experimental) -LN made changes to the mixer routine which makes restarts smoother -the Hamiltonian is now made real for systems with inversion symmetry; this was removed in the previous release because of a bug; the FV step is now up to four times faster -fixed problem with symmetry breaking of tetragonal systems during lattice optimisation pointed out by various users -further improved and stabilised lattice optimisation -fixed a long-standing bug related to electron-phonon coupling pointed out by Matthieu Verstraete and Ryotaro Arita -fixed a problem with electron-phonon coupling introduced in a previous version, discovered by user 'wuhuagumu' and Heung-Sik Kim -TDDFT reponse code for both charge and magnetism has been made faster and more memory efficient -creating a STOP file in the running directory now cleanly stops a structural optimisation run; as requested by James Mudd -problem with nested OpenMP has now been fixed -more OpenMP parallel loops have been added -extended the use of BLAS throughout the code -fixed bug which affected the running of task=120 -removed the 'frozencr' option for the moment because the core energy was incorrectly calculated; this will be restored in a later release -various optimisations and minor bug fixes elk-2.3.16 -DFT+U now works with multiple entries per atom; every mention of LDA+U has now changed to DFT+U to reflect the generality of the method, and to give it an air of respectibility; for example, the block 'lda+u' is now 'dft+u'; old input files will still work fine -greatly improved the magnetic anisotropy energy (MAE) calculations, thanks to suggestions by various users; the crystal is now rotated instead of the magnetisation direction -fractional atomic species can now be generated on the fly using the 'fspecies' block; see the example 'fractional-species'; note that the atomic mass is only an estimate in these species files; this is useful for the virtual crystal approximation (VCA) -spin-orbit coupling can now be used with strictly collinear calculations by using 'cmagz=.true.'; this will speed up the calculation considerably; use only when the system is genuinely collinear -unstable non-collinear GGA calculations can now be stabilised by setting 'ncgga=.true.' -improved the speed and stability of the lattice vector optimisation; thanks to forum discussions regarding BaTiO3 -added the lattice optimisation of BaTiO3 to the examples directory; thanks to David Tompsett -geometry optimisation should now work fine with MPI -added highly converged osmium example 'Os-convergence' thanks to a lengthy discussion on the forum started by Marcin Dulak; also increased the value of 'lmaxmat' for the 'highq' option thanks to Marcin's careful testing -Important: greatly improved the code setup and compilation thanks to suggestions by Marcin Dulak; all compiler options are now in the file 'elk/make.inc'; the Makefile in 'elk/src' no longer requires modification -new variable 'rotavec' available in elk.in; this is a rotation specified in axis-angle convention which allows the rotation of the crystal axes -thanks go to Rich Martin and collaborator Wen for useful testing and suggestions -improved the DFPT phonon calculations and added the example 'Nb-phonon-DFPT' -decreased the chance of accidentally triggering the convergence indicator in the self-consistent loop thanks to a suggestion from Markus Meinert -fixed problem with the routine 'nonlinopt', pointed out by user Sabrina and Koichi Kitahara -improved the OpenMP efficiency in parts by using '$OMP ATOMIC' instead of '$OMP CRITICAL' -changed the names of various internal subroutines; for example 'seceqnfv' is now 'eveqnfv' -thanks go to Igor Mazin, Konrad Bussmann and James Glasbrenner for some very useful improvments -fixed problem with species generation and MPI pointed out by Marcin Dulak -fixed problem with use of Fortran 'APPEND' flag thanks to user Alaska -updated the fundamental constants and conversion factors to CODATA 2008 recommended values -Important: updated code for compatibility with Libxc version 2.2.0; see the manual and note the change in compilation instructions -fixed problem with the routine 'energyfdu' which affected DFT+U calculations with 'inpdftu=4' (input of Yukawa screening length) -Important: temporarily switched of the conversion of the Hamiltonian to a real symmetric problem because of possible bug; the only effect of this is that the code is slower for systems with inversion symmetry; this will be fixed in the next release -minor bug fixes and optimisations elk-2.2.10 -fixed problem reported by Sonu Sharma and Michael Fechner with calculation of expectation values L, S and J -slightly improved the magnetic anisotropy energy (MAE) calculation -added new variable 'socscf' which scales the spin-orbit interaction term in the Hamiltonian; this allows calculation by interpolation of the MAE for cases where the MAE is small -added new variables to VARIABLES.OUT elk-2.2.9 -fixed problem with fixed spin moment (FSM) calculations pointed out by Jagdish Kumar -added new output file VARIABLES.OUT; this is for developers wanting to interface their codes to Elk; it contains most of the useful variables required for reading the Elk binary files; if you would like a variable added then just send me a mail; enabled when 'wrtvars' is set to .true. -minor cosmetic changes elk-2.2.8 -Important: fixed serious bug discovered by Jan Balluff and Markus Meinert which produced erroneous magnetic moments with GGA; this only affects version 2.2.5; sorry about that -even more substantial speed-ups for most parts of the code -fixed MPI problem with the magnetic anisotropy energy (MAE) routine reported by Konrad Bussmann and José A. Flores-Livas -minor bug fixes and improvements elk-2.2.5 -dramatic speed-up for most parts of the code thanks to some (fairly obvious) optimisations -greatly improved lattice vector optimisation -automatic determination of the magnetic anisotropy energy (MAE) with 'task=28' (experimental); see the example 'FeCo-MAE' -the variable 'nempty' is now a real number; see manual entry -magnitude of total magnetisation vector written to MOMENTM.OUT -improved the species files -made the linearisation energy search more reliable -reduced the annoying 'linearisation energy not found' warning elk-2.2.1 -added full structural optimisation; setting 'latvopt=1' performs unconstrained optimisation of the lattice vectors; 'latvopt=2' performs iso-volumetric optimisation; see the example 'MgB2-lattice-opt' -minor bug fixes and optimisations -all tests should now report 'Passed' elk-2.1.25 -fixed several problems with the previous (beta) release; thanks to Markus Meinert for the exhaustive checking -magnetic hyperfine fields are now correctly calculated thanks to MM -added missing items to the manual -added the example 'Si-phonon-DFPT' -thanks to Kari Ruotsalainen, Aleksay Golovchan and Vladimir Nazarov for pointing out bugs in 2.1.22 - now fixed -added estimation of direct gap to INFO.OUT; thanks to user Sean for the idea -this is the version that will be used for the Elk Turorial -see you in Lausanne! elk-2.1.22 (beta) -Important: this is a beta version and should not be used for production work; a production release will be made in a few weeks -Important: this version is not backwards compatible; calculations will have to be converged from scratch -density functional perturbation theory (DFPT) phonons now available; only for spin-unpolarised calculations at the moment; spin-polarisation will be added for the next release; use with task=205; still experimental and generates incorrect results for certain symmetries - we're still working on this; see the example 'Al-phonon-DFPT' -full frequency-dependent magnetic response function now available; works with non-collinear magnetism, etc.; use task=330; see example 'Ni-magnetic-response' -iterative diagonalisation greatly improved; now uses the method of P. Blaha, et al., J. Comp. Phys. 229, p453 (2010) -upgraded code to handle libxc version 2 -hybrid functionals should now work with libxc (experimental) -upgraded LAPACK to version 3.4.2 -block name dos changed to wplot; changed variable 'nwdos' to 'nwplot' -variable 'gmaxrpa' changed to 'gmaxrf'; this is the response function G-vector cut-off -BSE and TDDFT now faster, more accurate and memory efficient; thanks to M. Meinert for discussions -task 188 changed to 320 -reintroduced the variables 'lmaxinr' and 'fracinr'; this improves stability -lots of optimisations -added more MPI parallelism -various minor bug fixes -conduction state local-orbitals can now be switched on; use 'lorbcnd=.true.'; this can improve both ground-state and response function calculations; this is switched on automatically when 'highq=.true.' -most species files have been changed; mostly larger muffin-tin radii -Important: Markus Meinert suggested a change to 'nempty'; this variable now represents the number of states per atom and spin; this scales automatically as the number of atoms is increased -default 'nempty' is now 4 -M. Meinert changed the default Broyden parameters after extensive testing -LN fixed bug in XCrysDen Fermi surface plotting -LN also reduced the number of states which contribution to the Fermi surface plot to the minimum -supercell phonon calculations can now be restarted with 'task=202' -Frank Wagner discovered a bug which affects certain types of symmetries in rare instances; this has now been fixed -Important: default smearing function is now Fermi-Dirac (stype=3) -entropy contribution now added to the total energy -default smearing width reduced to 0.001 Ha, corresponding to room temperature -M. Meinert added a blocks-to-columns script; this is in the 'utilities' directory -Oscar Grånäs added to list of main authors elk-1.4.22 -Important:fixed bug in BSE calculations owing to incorrect rotation of dielectric function matrix elements; thanks to Arkardy Davydov for pointing this out -BSE is now three separate tasks: 185 writes the BSE Hamiltonian to file, 186 diagonalises the Hamiltonian and 187 produces the BSE dielectric function; thanks to Markus Meinert for suggesting this -adiabatic local density approximation (ALDA) for linear-response TDDFT now available; see example 'diamond-TDDFT-ALDA' -added Markus' suggestion that the Tran-Blaha constant can now be read in with the variable 'c_tb09' -added new variable 'highq'; set this to .true. and the most important parameters are set for a high-quality, well-converged calculation; see the settings in the file 'readinput.f90'; thanks to Igor Mazin for all the testing -removed the variables 'lmaxinr' and 'fracinr' as they were unnecessary -simplified TDDFT routines -Important: the variable 'radkpt' has been redefined and should be made larger by 2π ; (sorry about this, the original scale for this variable was correct!) -fixed problem with MPI that caused some LDA+U runs to crash; thanks to Alaska Subedi for pointing this out -added documentation -several minor bug fixes and optimisations elk-1.4.18 -Important:fixed severe bug affecting spin-unpolarised native GGA functionals, thanks to Jiji Pulikkotil for pointing out a problem with Mg3Sb2 which led to its discovery; this now makes structural optimisation truly variational for PBE -Important:fixed severe bug affecting spin-polarised 'libxc' GGA functionals -thanks to Miguel Marques and Silvana Botti for the week-long collaboration at Université Lyon where, amongst other things, we rewrote the meta-GGA interface to 'libxc' -thanks to Markus Meinert for careful testing of meta-GGA with various systems -MM also added questions and answers to the FAQ -meta-GGA now works for collinear magnetism only: it is inconsistent with non-collinearity -Henning Glawe pointed out a bug affecting the generation of the k-point set when 'autokpt=.true.' -Important: the variable 'radkpt' has been redefined and should be made smaller by a factor of 2π -SS fixed a bug in the plotting of spin-polarised Fermi surfaces -electron momentum density now available with 'task=170'; thanks to S. Dugdale and D. Ernsting for discussions -lattice vectors, atomic positions and muffin-tin magnetic fields can now be randomised by setting the random amplitudes 'rndavec', 'rndatposc' and 'rndbfcmt' to positive values; this is useful for checking stability of a calculation -the k-points corresponding to the indirect band-gap are now reported to 'INFO.OUT' -lots of optimisations and simplifications elk-1.4.5 -potential-only meta-GGA now available in conjunction with Libxc as an experimental feature; see the example 'Si-meta-GGA'; thanks to Miguel Marques for discussions -finite q-vector linear response TDDFT now available thanks to SS -Important: variable 'autormt' has been removed and automatic scaling of the muffin-tin radii is now always on; a new simpler algorithm for computing the radii was implemented; non-overlapping muffin-tins will not be rescaled; calculations may need to be reconverged -changed parameter for estimation of the nuclear radius from Z to A; thanks to Giorgio Concas for pointing this out -Kohn-Sham band gap written to 'GAP.OUT' after each iteration -3D nesting function plot now available; use 'task=105' -fixed problem with a constant in the BSE exchange term -fixed problem of TDDFT freezing with MPI -lots of optimisations and simplifications elk-1.3.31 -fixed problem with OpenMP 'reduction' clause in calculation of dielectric function -no other changes elk-1.3.30 -removed factor of 2 from the BSE exchange term, this has little effect on spectra in the optical range; spotted by Markus Meinert after careful investigation of core-state BSE spectra -M. Meinert also improved the 'CaO-BSE-core' and 'Fe-XMCD' examples -fixed problem with symmetry discovered by Alexey Baranov -calculation of the partial DOS is now parallel, thanks to suggestions from Anton Filanovich -various optimisations; including some ideas from Anton Kozhevnikov -iterative diagonalisation is now much faster -improved the adaptive mixing scheme -improved the initial stability of the self-consistent loop, thanks to discussions with Lars Nordstrom Notes for developers -inverse indices from 'idxis', 'idxia', 'idxil' and 'idxim' for species, atoms and angular momenta are now available, thanks to A. Kozhevnikov -the arguments to hmlaa, hmlalo, hmllolo, olpaa, olpalo, olplolo have changed elk-1.3.22 -fixed a problem which occurs with version 10 of the Intel compiler -simplified the 'setup' script and added OpenMP compiler options by default -no other changes elk-1.3.20 -added directionality to the TDDFT code; thanks also to Vladimir Nazarov for discussions -a pre-print is now available for the new TDDFT 'bootstrap' kernel: arXiv:1107.0199v1 [cond-mat.mtrl-sci] -added the scissor correction to the RPA inverse dielectric function in EPSINV_RPA.OUT -fixed a problem with running geometry optimisation with MPI; thanks to Arkady Davydov and Antonio Sanna for discussions -geometry optmimisation has changed: now the geometry, interatomic distances, final total energies and forces are stored for each optimisation step in GEOMETRY_OPT.OUT, IADIST_OPT.OUT, TOTENERGY_OPT.OUT and FORCES_OPT.OUT -removed geometry optmisation from the ground-state calculation and put it in a separate subroutine -reduced pseudocharge density constant (lnpsd) because the spherical bessel function order could be too large; may change total energies slightly -q-points and weights written to QPOINTS.OUT -minor changes and optimisations elk-1.3.15 -fixed serious bug introduced in the last version affecting some tasks (for example DOS plots) for crystals with non-symorphic symmetries; thanks to Vladimir Nazarov and Daniel Rohr for pointing this out -VM also fixed the graphene example, in which the atomic coordinates were (embarrassingly) incorrect; also included a high-precision DOS plot to demonstrate the Dirac-like band structure -SS, JKD, Antonio Sanna and Hardy Gross added a new TDDFT functional, called the 'bootstrap' kernel, which produces remarkably good linear optical response functions (article currently in preparation); see the example 'LiF-TDDFT' -Antonio Sanna added the Eliashberg equations for finding the superconducting gap as a function of temperature; see the example 'Al-Eliashberg' -improved the electron-phonon coupling calculation (task=240); this is faster, more accurate and now works for spin-spirals; now also parallelised with MPI -removed packed matrix format everwhere in the code, along with the variable 'tpmat'; the first-variational matrices are now stored in upper triangular format; this takes more memory, but is faster -Anton Kozhevnikov fixed a small problem with calculating the nuclear-nuclear energy -various optimisations, simplifications and minor bug fixes -this version of the code with be used in the CECAM Tutorial Notes for developers -the order of indeices for the q- and w-dependent inverse dielectric function, epsinv, have changed from (w,G,G') to (G,G',w) elk-1.3.2 -linear response time-dependent density functional theory (TDDFT) now available for calculating the q->0 dielectric response; see the example 'LiF-TDDFT' (experimental) -fixed a problem with the BSE calculation which made the response function too large -added the possibility of using arbitrary states in the BSE kernel thanks to discussions with Markus Meinert; this enables the calulation of core state BSE spectra; see the example 'CaO-BSE-core' (experimental) -MM also added an X-ray magnetic circular dichroism (XMCD) example: 'Fe-XMCD' -BSE calculations are now faster, thanks to discussions with MM -Alexey Baranov made several changes to the structure factor code, including adding an energy window, 'wsfac', for the calculations; see the example 'MnO-str-factors' -Tyrel McQueen suggested a way to speed up the Hartree-Fock calculation; this has been implemented and also considerably speeds up OEP and RDMFT -TMcQ also made some ongoing changes to the hybrid functional code -made the radial Dirac and Schrodinger integrators yet more stable; thanks to AB and Frank Wagner for discussions -fixed a problem with the ordinary RPA dielectric function; only affects calculations which have a scissor shift which made epsilon slightly too small -real symmetric diagonalisation now used for the first-variational eigenvalue problem for crystals with inversion symmetry; this can speed up the calculation by a factor of three; this is thanks to discussions with Lars Nordstrom; Important: the atomic basis may be shifted to a different position and old output files may need to be reconverged -fixed a stability problem which occurs when using GGA functionals by removing G-vector truncation of the effective potential introduced in version 1.0.16; thanks to Greg Walker for discovering this -LDA+U calculations are now faster thanks to fast evaluation of the atomic density matrix -Broyden mixing scheme now available: this seems to be both fast and stable (use 'mixtype=3') -removed Anderson mixing -improved starting guess for the density in ground-state calculations -upgraded to LAPACK 3.3.1 -various optimisations and simplifications Notes for developers -the arrays haa, halo, hlolo, oalo, ololo are now smaller and the indexing has been rearranged elk-1.2.20 -the Bethe-Salpeter equation (BSE) for linear optics now works beyond the Tamm-Dankoff approximation -RPA and BSE calculations now use full wavefunctions instead of plane waves -removed the Coulomb regulator from the calculation of RPA dielectric function, instead used the analytic results for the head and the wings of the matrix (thanks to Vladimir Nazarov for discussions) -improved the stability of radial Dirac and Schrodinger integrators (thanks to Alexei Baranov, Frank Wagner and Ondrej Certik for discussions) -added more block descriptions to the manual (thanks to various people for pointing out omissions) -various optimisations elk-1.2.15 -SS and JKD added the Bethe-Salpeter equation (BSE) for linear optics calculations. This feature works with LDA+U, magnetism and spin-orbit coupling. It is also parallelised with MPI and can be run across a cluster. See the 'LiF-BSE' and 'Si-BSE' examples. Currently an experimental feature -Alexey Baranov added density and magnetic structure factors: see the 'MnO-str-factors' example -AB also fixed a problem with output of the spacegroup code -full frequency and G vector dependent RPA inverse dielectric function now available with 'task=180'. Works with metals, insulators, magnetism and SOC, and can be calculated for arbitrary complex frequencies. Also parallelised with OpenMP and MPI. Thanks to Anton Kozhevnikov for discussions -added lots more MPI parallelism and made the code more MPI-friendly -many optimisations across the whole code -Simone Chiesa, Anton Kozhevnikov and Adolfo Eguiluz found a problem in the plotting of the partial DOS which has now been fixed -the first-variational eigenvalue matrices can now be stored and diagonalised in non-packed storage mode: use 'tpmat=.false.'. This can speed up calculations at the expense of memory -Tyrel McQueen found a bug in the 'findprim' routine, now fixed -TMcQ also suggested a change to how the code connects the points of the 'plot1d' vertices -Martin Stankovski suggested that 'ecvcut' be made into an input variable, allowing the core-valence cut-off to be adjusted -added the phonon calculation of Ni to the examples -Jerzy Goraus contributed a script for calculating VB-XPS spectra from PDOS* files; and also one for converting the Wien2K struct file to spacegroup.in -modified some species files thanks to tests done by J. Goraus -Henning Glawe suggested including the version number in the release directory -upgraded to LAPACK 3.3.0 -made tolerance for finding the linearisation energies (epsband) much smaller: this improves the overall stability of the self-consistent loop Notes for developers -arguments to 'genppts' have changed; also the non-reduced k-points are now stored in the remaining part of the reduced k-point arrays elk-1.1.4 -message passing interface (MPI) parallel runs now available; scalable to hundreds of cores across a cluster; can also be used as hybrid OpenMP+MPI parallelism for maximum efficiency; with thanks to Bhagawan Sahu for help with testing; see manual for compilation and running instructions -S. Sharma added susceptibility tensor for non-linear optical second-harmonic generation (SHG); see example 'GaAs-NLO' for details -added spin-orbit correction to momentum matrix elements; affects linear and non-linear optics -optical calculations now work in combination with spin-spirals -updated interface to version 1.0 of the ETSF exchange-correlation library, libxc; thanks to M. Marques and T. McQueen for assistance -fixed bug spotted by T. McQueen involving using multiple tasks in conjunction with 'primcell=.true.' -A. Kozhevnikov fixed bug in 'xc_pwca.f90' -A. Kozhevnikov also fixed serious bug in 'getevecfv.f90' -F. Cricchio changed the order of lattice vector angles in 'spacegroup' utility to 'bc, ac, ab' which corresponds to the convention alpha, beta, gamma -removed scissor correction from eigenvalue solver; now it is used, as before, only in optics calculations -T. McQueen suggested an improvement to the routine which generates the path in reciprocal space for bandstructure plots, 'connect.f90', which has been implemented -fixed problem with XCrysDen Fermi surface plots, spotted by FC -various optimisations and simplifications Notes for developers -arguments to 'zpotcoul' have changed in anticipation of linear-response phonons; should now be called in conjunction with 'genzvclmt' elk-1.0.17 -fixed problem with Fermi surface generation introduced in the last version -E. K. U. Gross added to list of main developers -no other changes elk-1.0.16 -fixed problem in linear optics calculations for metals - thanks to Antonio Sanna, Fabio Bernardini and Sandro Massida for pointing this out -FC and LN added option for automatic determination of APW linearisation energies (use 'autolinengy=.true.') -Marty Blaber made a script which allows for semi-automatic labeling of the vertex locations with gnuplot (found in the 'elk/utilities' directory) -FC and LN fixed problem with some compilers when writing FERMISURF.OUT -FC and LN fixed problem with writing XCrysDen Fermi surface plots -Anton Kozhevnikov found and fixed a problem with the generation of the irreducible representation file 'ELMIREP.OUT' -Torbjörn Björkman added a new routine which automatically determines the smearing width from the k-point density. See 'autoswidth' in the manual and the example 'Nb-autoswidth' for details -added a constant electric field E in the form of a saw-tooth potential: set the vector 'efieldc' (experimental) -added a constant vector potential A to the Hamiltonian to generate constant currents: set the variable 'afieldc' (experimental) -FC and LN fixed problem with a spin-polarised GGA routine -FC and LN pointed out that the energy term associated with the excess charge compensating background should be zero. This term has now been removed -code now more memory efficient thanks to smarter array allocation -the variable 'rgkmax' can now be made arbitrarily large without risk of instability -removed variable 'cfdamp' -Anton Kozhevnikov pointed out that the radial functions were being redundantly calculated for equivalent atoms -- now fixed -Anton Filanovich added several questions to the FAQ -scissors correction (given by the variable 'scissor') now applied consistently immediately after the generation of the eigenvalues -FC and LN removed the spherical harmonic transform matrices with rank lmmaxapw -added dielectric function calculation for arbitrary q-vector, see 'LiF-Yambo' example (experimental) -by setting 'gmaxvr=0', the G-vector cut-off for the potential and density is automatically determined from 'gmaxvr=2*gkmax+epslat' -various bug fixes, simplifications and optimisations elk-10.4.5/PaxHeaders/Makefile0000644000000000000000000000013214760372400013075 xustar0030 mtime=1740764416.874372425 30 atime=1740764416.874372425 30 ctime=1740764416.874372425 elk-10.4.5/Makefile0000644002504400250440000000101514760372400015614 0ustar00dewhurstdewhurst00000000000000 MAKE = make include make.inc all: cd src; $(MAKE) all cd src/eos; $(MAKE) cd src/spacegroup; $(MAKE) clean: cd src; $(MAKE) cleanall cd src/eos; $(MAKE) clean cd src/spacegroup; $(MAKE) clean rm -f *.o *.mod *~ fort.* ifc* *.gcno *.exe test: cd tests; ./test.sh test-mpi: cd tests; ./test-mpi.sh test-libxc: cd tests-libxc; ../tests/test.sh test-libxc-mpi: cd tests-libxc; ../tests/test-mpi.sh test-all: $(MAKE) test $(MAKE) test-libxc $(MAKE) test-mpi $(MAKE) test-libxc-mpi vim: cd src; ./vimelk elk-10.4.5/PaxHeaders/make.inc0000644000000000000000000000013214760372400013045 xustar0030 mtime=1740764416.887372492 30 atime=1740764416.886372487 30 ctime=1740764416.887372492 elk-10.4.5/make.inc0000644002504400250440000001256214760372400015575 0ustar00dewhurstdewhurst00000000000000 MAKE = make AR = ar # Elk requires BLAS/LAPACK and fast Fourier transform (FFT) libraries. # We recommend using optimised, mutithreaded BLAS/LAPACK libaries such as those # provided by the Intel Math Kernel Library (MKL), OpenBLAS or BLIS. # Elk can use either the Fastest Fourier Transform in the West (FFTW) or the # MKL FFT. Both single and double precision versions of the FFT are needed. #------------------------------------------------------------------------------# # Libraries # #------------------------------------------------------------------------------# #------------------------------------------------------------------------------- SRC_MKL = mkl_stub.f90 # To enable MKL multithreaded parallelism, uncomment the following line and link # with the MKL library. #SRC_MKL = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # If your compiler does *not* support the Message Passing Interface (MPI) then # uncomment the line below. #SRC_MPI = mpi_stub.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # Elk supports two FFT libraries: # Fastest Fourier Transform in the West (FFTW) # Intel Math Kernel Library (MKL) Fast Fourier Transform # # FFTW is enabled by default with: SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 # # To enable MKL FFT instead, copy mkl_dfti.f90 to the elk/src directory and # uncomment the line below. #SRC_FFT = mkl_dfti.f90 zfftifc_mkl.f90 cfftifc_mkl.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- SRC_LIBXC = libxcifc_stub.f90 # To enable Libxc first download and compile version 6.x of the library. Next # copy the files libxcf03.a and libxc.a to the elk/src directory and uncomment # the following lines. #LIB_LIBXC = libxcf03.a libxc.a #SRC_LIBXC = libxcf03.f90 libxcifc.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- SRC_W90S = w90_stub.f90 # To enable the Wannier90 library copy libwannier.a to the elk/src directory and # uncomment the following lines. #SRC_W90S = #LIB_W90 = libwannier.a #------------------------------------------------------------------------------- #------------------------------------------------------------------------------# # Compilers # #------------------------------------------------------------------------------# #------------------------------------------------------------------------------- # Intel Fortran LLVM-based compiler (ifx). #F90 = mpiifx #F90_OPTS = -O3 -xHost -ipo -qopenmp -qmkl=parallel #F90_LIB = -liomp5 -lpthread -lm -ldl #SRC_MKL = #AR = xiar #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # Intel Fortran compiler classic (ifort) version 18 and later. F90 = mpiifort F90_OPTS = -O3 -xHost -ipo -qopenmp -mkl=parallel F90_LIB = -liomp5 -lpthread -lm -ldl SRC_MKL = AR = xiar #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # GNU Fortran compiler with MKL. #F90 = mpif90 #F90_OPTS = -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch #F90_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lpthread #SRC_MKL = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # GNU Fortran compiler with BLIS, libflame and FFTW. #F90 = mpif90 #F90_OPTS = -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch #F90_LIB = -lblis -lflame -lfftw3 -lfftw3f #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # GNU Fortran compiler with OpenBLAS, LAPACK and FFTW. #F90 = mpif90 #F90_OPTS = -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch #F90_LIB = -lopenblas -llapack -lfftw3 -lfftw3f #SRC_OBLAS = #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # Intel Fortran with debugging and profiling options. #F90 = mpiifort #F90_OPTS = -O3 -qopenmp -mkl=parallel -pg -xHost -init=snan,arrays -warn unused #F90_LIB = -liomp5 -lpthread -lm -ldl #SRC_MKL = #AR = ar #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # GNU Fortran debugging and profiling options. #F90 = gfortran #F90_OPTS = -O3 -Wall -Wunused -Warray-temporaries -Waliasing -Wintrinsics-std -Wtabs -Wfunction-elimination -Wrealloc-lhs-all -fopenmp -fbounds-check -pg #F90_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lpthread #SRC_MKL = #SRC_MPI = mpi_stub.f90 #------------------------------------------------------------------------------- elk-10.4.5/PaxHeaders/elk.sh0000644000000000000000000000013014760372400012542 xustar0029 mtime=1740764416.90037256 30 atime=1740764416.899372554 29 ctime=1740764416.90037256 elk-10.4.5/elk.sh0000755002504400250440000000060114760372400015266 0ustar00dewhurstdewhurst00000000000000#!/bin/bash # set the number of OpenMP threads per node equal to the number of cores # (this environment variable does not normally need to be set) #export OMP_NUM_THREADS= # no binding of threads to cores export OMP_PROC_BIND=false # increase the OpenMP stack size export OMP_STACKSIZE=512M # increase the regular stack size ulimit -Ss 524288 # Elk executable file ~/elk/src/elk elk-10.4.5/PaxHeaders/docs0000644000000000000000000000013214760372410012311 xustar0030 mtime=1740764424.747413298 30 atime=1740764424.723413173 30 ctime=1740764424.747413298 elk-10.4.5/docs/0000755002504400250440000000000014760372410015110 5ustar00dewhurstdewhurst00000000000000elk-10.4.5/docs/PaxHeaders/Brillouin_zones.pdf0000644000000000000000000000013214760372410016236 xustar0030 mtime=1740764424.727413194 30 atime=1740764424.725413183 30 ctime=1740764424.727413194 elk-10.4.5/docs/Brillouin_zones.pdf0000644002504400250440000057763414760372410021006 0ustar00dewhurstdewhurst00000000000000%PDF-1.4 % 6 0 obj << /Length 71 /Filter /FlateDecode >> stream x3T0BC]=seUeɁTA3000#5Vp Ct;N? 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GNLɚ"Ő*,X|#A+xb7#[NlR Jq(%3 ~%STR8] T.WͲltuM/(!=WI:@);kq.,6 Gbhg4iQW͓.:+RǛ^gAl3{x?w7U#/Wy#XbxSˇwsD@,; Ȓ0]qnYkjg"pnMXwmt:fV8,6ub~ +3(7 /ʺffZ̗Whqw{>4Y0 4'js^lfdCf׭[ǧ]:\l>;ʾu^Z9GC, `YmD8":@*^s>^S^0naOB.ԂchE-0y燧3^Un] Heyv.vʦS;ZE.uQ~VbϯIrzZ9@JP܌Y̪]g(4-0Ʉ!Ϫʹr*orX9b:q1{S_Zrf>3c17hǜCab a~~ 3QwN;e4A(ߓ[.Cl@vj;]SN49S\%e=֞OG9/qެAf."Wz/ },R0VnFpo0y؝.sg.HѦޫN~!*Vf74OYj5:MN<!e >+# ff* ftZ(>Hihr [_!~(JS'ڑ*ϱ/H$zI endstream endobj 2730 0 obj << /Length 1487 /Filter /FlateDecode >> stream xXr6}W0.ąɃȩIXJm0%q* DwA)ӕE"b$X$x60x"P1A* t,G`dc?^8 %` $ $È8-7DDC,ƌu^n<|9Vg2dgcܕE$xzD@0JpB9DT!vb6+ /&gf=ܧtp$ ""Qih ,~Z6Ϋ , Ȕɭ>1IK%ZfgcnvrQ-4/M|^^,W˱ `}wJ=(<ʦxi\-]EnlO*/}62i֞0Ĺ78lE.yYz-T}}wRE\eT۠1G(/vQ~hH nYZ{J{hJ{&1rMl1F#hk9 \ y#2dci.W⿱~S3;D$N/ͼ٤uk l| VYf^ACV$1aefȻ 3yhGH8:=њY̨l=&!("!:c-ZbBBc<7 ދ)1,U^P ℃=Ph̼RL XYO[l I8@Q!qb$C7DX">ǰːYDLDER<ƈDV R}\.bqYtnd 'Fqlq#MO G LGIyɈP xNpee(=Ss3_`_ a`^Q;ށqi{jO+֣Iu:jiuF cwuwJtSdT dS|_ש.2N\ZSļn4oaPq-t5EF3Bl8boC9j 4Ԥ跟x_ ,ȐcĴIA$a7<65أ|ߤEG%Pd;b 6p33D;JL~BiWͯ߄]@J3W<>fbԤGh4>61}=$M$̘7pP!"5m+U13K W\0,\p9:yr=k몁_k500狅i20qnm̧EVۦiRӝ"]Y\[ίC;z]@"bov7[lJ94=cZTMidӕ+D3O Cㅖ*z3e]>712hrS M@ 8|3CeOq+] ,rwb߯uI3> stream xڽWKs6WHME{rq:]KnS2 (X(dI3^D<va:K'tΏNeGyI8vw,M04#'?-g6w> (uժR)HiӫLK`+/"s/2D3`4/lrs6*bt zYjI</X4ujz-$l|dӶÿ́D=iiR>iv!Non.gW't&*r?( ',ZtziPN]1s.; F %I:1zj< Lz5cvq (tW\*]ZTsϲ =0G#\hSh t|;c@|UT$]_ эZ'IZ(QW 7cʤ2N8-0mBJt fDalH p9ƍSHDկs[%~[ny1.D~2]LL=$ F: /tB$O8ȝ>9p1\#U;IwL 0I2?'̟f!@,CWYlbيxTㇶ㦪M;f[cbc>Wh3i3}5vHRZף> stream xWKs6Wԡf"LOcv3vjt` 0CH;]`AJi;bÒ ޜܝDA$EBXyLI^Z`<_N/XЈQA&X$yp-ϳyLjWv3H}{녖k2yD~jU ;B4^F7Vd~uRNuJT 8לrńR+Ƈ*-yK-Qe͌lDItk5^˺ms2̮GJJoF/Dy\<;mT^n-续0+7;}m#;eD7NhQ+Aώ.3wHW8~Nvz4ƤF 4 2ż$ Q2"Sff,On&q@))yLtdXFhhP0-XЕ% X/T%_Q42M ~pϙ7s~:8YgOgt6G !Gu(OQo)֮k@Ω=idO~}<>1&`e؟R7Ap]IIm.X7&o%X|C㊱{̓Ҷ%>^e OSD|@vaE`x V;*Ҕ bob/ާa࣒,!EgE Kb_ Y)Ow>_rVξ޶1Þ ƝwLʾrmg+m Y-M_u8*p> stream xYr6}WTDp%@w:S7S8ttHT)ʱ] %P|\^DX.\D xώ=D$8A*ě=ϓ'g!F7+F! =0{Z$qz?YҼRy SxޛsE] E2oE40enlm}1Nezih0LQ!^Io7v Hy*f{HJB0HDhzI8|ĸCמ>9S>ͤ2V/&YO1Gtp\MnTRM"ߖiXϕƃ-o7*4sM;p;/'f UD8>oBϸ?հ-"1$ۤn֨M+ȃ{UKNID A2xr2W@ҋZԚ煱DNm =5O|vjtx ^ QN![ /xr>n*VZ|[JQv<WuDH]ty_Ś.n:+x3dw~9wk/_M@f,'2:mt|2D|L˼yq6Mvif}ȖeQ[hvSa(<Ez҅Yiw_%*ܩX8^Bv bҦ.*܄r&@ 29Mp=Yz< ĖŵR&Zj Yp2 S(" ([[5K؆Hۈ]\ P%XR?@+T*G-TңKԂFK?9-1HޛUr|sJN')jzZF Il̀fmȜ8C![&)L\{} x+|.U`uu *~b~ (.;kĦބuЖcAĉB>p!TQԇ j":|QIٰ>AX@ )(h66Ni n%c0TWʈ} ~ #%!‚=*uBso |L"ַ"R_w]AG7tXWE턏@0'@\GmN@Ga28”\}RfDp#?^o5v>gbϣy 'Br#ioYdZބ\ܹὊΔ?X:mмrVEl@ϳƮvB.f5; LQ?En[vݵ _ͳufXiBC\FFSlcrarnx\ČHrZ9Esy[*UC?ŀ 2l/S dw2ϗ\wVS S &fLCn-d?^"[vQ&A%fW endstream endobj 2746 0 obj << /Length 1788 /Filter /FlateDecode >> stream xko6,OJ1`]tФM CW`#p%yI"%K ]ۉER{Gk8o_HN "rf޽ye288!BPg2s| #!3r> }D$P1,*Z&Q1r/a/e18NÑ+0n,FF'oE;.# sr:9:?I6|9rP}ctSq)A\0"_Vq|׊_XzœϺ\ 'g'AwGv|R<Dcf4(Ra:<ӻ4Vq6.0QK6fJF"Vhi%Jr4LpQ,4 k-$hwEKݞF.^ꏨGq7!"Pc|G~jdHٓ! sMBelDW{a#DC J}9K G?P"WB 7K`Cd®#o1 (  5 VE4@eYA$t]11J63?|Mf;~sH>2}LXJ֍=^O 5 êyaʧ\|P0܋ $ȴկĨҹTFVR P\r(B Lja=, SUJt^w^dXEE :2;Z#0>o}9V{FOpbE {93%yQD(\; $G[,9bAlAwZڭ*xJ:Pu?uq3\oI"e'IĪStim4XҘ=4\Pꊳ2]YEi u@3{&'ߢOpB&$hz+&>!Ya9$Stܱ~cGz腷 EiW֧{U4韛C_[`xRؘ֘1ZRҲZ ^TBuUe!BJ\c]vun9y-CAñE$nh6xXC{cmЃTj(HcP&U!# > 5dp8GRwwێ#5:jhЉuUh`\5yH247\M(Afc*>ͫ &ۘ#S@ɦ4B7zdE 8 KU_m ؠяkU_mhԄSݯ'?10xUDڹ?;՟o{np6/2RfI*3#΢Œ.  de ;D TkL0wg\9tnjLs1fE} >JWS/z*m^,1h˶|{|b+Iq6NԿ;sοL+D 8]lfiU+C&Ϊ躞Z=j-f7-i.-Jp+IWq3޻Uvk7y4QŨSb8(^<*iEg׻vv_}N5/\ Iji۬gjBD[^35ci.FJ?PCspc.zA~ endstream endobj 2751 0 obj << /Length 2503 /Filter /FlateDecode >> stream x[ks_5_Igr4ImΙvtA@&^X.N| v+$7 I~= Np"@TDsI,_׮tN2!lH$&a$4O:cŇwgϝP]6U_Ny6kci^x:~2"bܛ'_ZD!#9l`atQMq LYØ 1MʬOXఱNrIEl) X :}V%)~a2%(Ҕ )40i GJNph70TDazVIB@>.#;iXمI_7[2-=bc ɿcįL%USJ@ 护(fƑˠ_ <ffG4i:. 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