debian/0000755000000000000000000000000012253403302007160 5ustar debian/copyright0000644000000000000000000001404512217451476011136 0ustar Format: http://www.debian.org/doc/packaging-manuals/copyright-format/1.0/ Upstream-Name: elk Upstream-Contact: http://sourceforge.net/p/elk/discussion/ Source: http://elk.sourceforge.net Files: * Copyright: 2002-2013 F. Bultmark, F. Cricchio, L. Nordstrom, J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and E. K. U. Gross Partial Copyright 2010 M. G. Blaber License: GPL-3+ Files: debian/* Copyright: 2013 Michael Banck 2013 Daniel Leidert License: GPL-3+ License: GPL-3+ 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 package 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 . Comment: On Debian systems, the complete text of the GNU General Public License version 3 can be found in "/usr/share/common-licenses/GPL-3". Files: src/brzint.f90 src/clebgor.f90 src/connect.f90 src/energykncr.f90 src/euler.f90 src/factnm.f90 src/factr.f90 src/fderiv.f90 src/findband.f90 src/findlambdalu.f90 src/findsymlat.f90 src/flushifc.f90 src/fsmooth.f90 src/fxc_pwca.f90 src/gaunt.f90 src/gauntyry.f90 src/gcd.f90 src/genbeffmt.f90 src/genppts.f90 src/genrlm.f90 src/genylm.f90 src/grad2rfmt.f90 src/gradrfmt.f90 src/gradzfmt.f90 src/hermite.f90 src/i3mdet.f90 src/i3minv.f90 src/i3mtv.f90 src/libxc.f90 src/libxc.f90 src/libxc.f90 src/lopzflm.f90 src/main.f90 src/main.f90 src/mixadapt.f90 src/mixander.f90 src/mixbroyden.f90 src/mixpulay.f90 src/polynom.f90 src/r3cross.f90 src/r3frac.f90 src/r3mdet.f90 src/r3minv.f90 src/r3mm.f90 src/r3mmt.f90 src/r3mtm.f90 src/r3mtv.f90 src/r3mv.f90 src/radnucl.f90 src/rdiracdme.f90 src/rdirac.f90 src/rdiracint.f90 src/rdmdtsdn.f90 src/rdmengyxc.f90 src/rdmvaryn.f90 src/rdmwritededn.f90 src/readalphalu.f90 src/reciplat.f90 src/rfinterp.f90 src/rfirvec.f90 src/rfmtctof.f90 src/rfmtinp.f90 src/rhomagsh.f90 src/rlmrot.f90 src/rotaxang.f90 src/rotrflm.f90 src/rotzflm.f90 src/rschrodapp.f90 src/rschroddme.f90 src/rschrodint.f90 src/rtozflm.f90 src/sbesseldm.f90 src/sbessel.f90 src/sdelta.f90 src/sdelta_fd.f90 src/sdelta_lr.f90 src/sdelta_mp.f90 src/sdelta_sq.f90 src/sortidx.f90 src/sphcover.f90 src/sphcrd.f90 src/spline.f90 src/stheta.f90 src/stheta_fd.f90 src/stheta_mp.f90 src/stheta_sq.f90 src/testcheck.f90 src/timesec.f90 src/vecfbz.f90 src/wigner3j.f90 src/wigner6j.f90 src/writechg.f90 src/writeengy.f90 src/writeldapu.f90 src/writesf.f90 src/xc_am05.f90 src/xc_pwca.f90 src/xc_pzca.f90 src/xc_vbh.f90 src/ylmrot.f90 src/ylmroty.f90 src/z2mctm.f90 src/z2mmct.f90 src/z2mm.f90 src/zflmconj.f90 src/zfmtinp.f90 src/zher2a.f90 src/zher2b.f90 src/ztorflm.f90 src/spacegroup/r3cross.f90 src/spacegroup/r3frac.f90 src/spacegroup/r3minv.f90 src/spacegroup/r3mm.f90 src/spacegroup/r3mv.f90 Copyright: 2002-2012 F. Bultmark, F. Cricchio, L. Nordstrom, J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and E. K. U. Gross License: LGPL3 Files: src/xc_wc06.f90 src/x_wc06.f90 Copyright: 2006 Zhigang Wu and R. E. Cohen License: LGPL3 Files: src/xc_xalpha.f90 Copyright: 1998-2006 ABINIT group (DCA, XG, GMR). License: LGPL3 License: LGPL3 This package is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. . This package 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 Lesser 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 . Comment: On Debian systems, the complete text of the GNU Lesser General Public License can be found in "/usr/share/common-licenses/LGPL-3". Files: src/BLAS/* Copyright: None License: public-domain These files have been put into public domain. Files: src/LAPACK/* Copyright: 1992-2011 The University of Tennessee and The University of Tennessee Research Foundation 2000-2011 The University of California Berkeley 2006-2012 The University of Colorado Denver License: BSD-3-Clause Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3. Neither the name of the University nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. . THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS ``AS IS'' AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE HOLDERS OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. debian/elk-lapw.docs0000644000000000000000000000004112200131512011532 0ustar docs/elk.pdf docs/spacegroup.pdf debian/source/0000755000000000000000000000000012253403302010460 5ustar debian/source/format0000644000000000000000000000001412137605106011675 0ustar 3.0 (quilt) debian/elk-lapw.install0000644000000000000000000000034012200131512012252 0ustar src/elk usr/bin/ src/spacegroup/spacegroup usr/bin/ src/eos/eos usr/bin/ utilities/elk-bands/elk-bands usr/bin/ utilities/xps/xps_exc.pl usr/bin/ utilities/xps/CROSEC usr/share/elk-lapw/ species usr/share/elk-lapw/ debian/elk-lapw.manpages0000644000000000000000000000001312217451476012422 0ustar debian/*.1 debian/rules0000755000000000000000000000143412217567546010267 0ustar #!/usr/bin/make -f # -*- makefile -*- # Uncomment this to turn on verbose mode. #export DH_VERBOSE=1 EXAMPLEDIR=debian/elk-lapw/usr/share/doc/elk-lapw/examples %: dh $@ ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS))) override_dh_auto_test: (cd tests; OMPI_MCA_orte_rsh_agent=/bin/false sh ./tests_quick.sh) for i in tests/test-*/test.log; do \ if [ -e $$i ]; then \ echo "Error for test $$i:"; \ sed -n -e '/^Error/,$$p' $$i; \ fi \ done endif override_dh_install: dh_install mv $(CURDIR)/debian/elk-lapw/usr/bin/xps_exc.pl \ $(CURDIR)/debian/elk-lapw/usr/bin/xps_exc mv $(CURDIR)/debian/elk-lapw/usr/bin/elk \ $(CURDIR)/debian/elk-lapw/usr/bin/elk-lapw #bug #720044 override_dh_installchangelogs: dh_installchangelogs release_notes.txt .NOTPARALLEL: debian/elk-lapw.examples0000644000000000000000000000001312217550572012442 0ustar examples/* debian/elk-lapw.doc-base0000644000000000000000000000062212200131512012264 0ustar Document: elk-lapw Title: The Elk Code Manual Author: Kay Dewhurst, Sangeeta Sharma, Lars Nordström, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs, Hardy Gross Abstract: Elk is an all-electron full-potential linearised augmented-plane-wave (FP-LAPW) code for determining the properties of crystalline solids. Section: Science/Chemistry Format: PDF Files: /usr/share/doc/elk-lapw/elk.pdf.gz debian/watch0000644000000000000000000000005612153142241010213 0ustar version=3 http://sf.net/elk/elk-([\d.]+)\.tgz debian/patches/0000755000000000000000000000000012253403302010607 5ustar debian/patches/testsuite_input.patch0000644000000000000000000000037512137605106015114 0ustar --- ./tests/test-009/elk.in.orig 2013-04-30 01:05:40.176502494 +0200 +++ ./tests/test-009/elk.in 2013-04-30 01:05:52.864568584 +0200 @@ -39,6 +39,9 @@ 3.4204 0.0000 3.4204 0.0000 3.4204 3.4204 +sppath + '../../species/' + atoms 2 'B.in' debian/patches/default_data_directory.patch0000644000000000000000000000434512200111621016327 0ustar --- a/utilities/xps/xps_exc.pl +++ b/utilities/xps/xps_exc.pl @@ -1,7 +1,6 @@ #!/usr/bin/perl print "Script for calculating VB-XPS spectra from PDOS* files (with option dosmsum and lmi rep switched off) and crossection \n"; -print "for photoemission read from file CROSEC (containing s,p,d,f crossections). CROSEC should be placed in the same directory\n "; -print "(you can change this in this script at line with comment - Here enter CROSEC). Some elements I used are already in CROSEC\n "; +print "for photoemission read from file CROSEC (containing s,p,d,f crossections). Some elements I used are already in CROSEC\n "; print "(for E=1486eV, Al Kalpha) but in principle depending on the energy of XPS measurement you should use your own CROSEC,\n"; print " take the needed values e.q. from J. J. Yeh and I. Lindau, Atomic Data and Nuclear Data Tables 32 1 (1985).\n"; print "The PDOSES multiplied by crossection and summed are written to _CTDOS file. In order to compare the result with experimental VB-XPS spectra\n" ; @@ -72,7 +71,7 @@ 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 +open(CRS,"./CROSEC") or open(CRS,"/usr/share/elk-lapw/CROSEC") or die "Can't open CROSEC"; print "\nRead CROSEC"; @crs=; close(CRS); --- a/src/readspecies.f90 +++ b/src/readspecies.f90 @@ -14,11 +14,19 @@ open(50,file=trim(sppath)//trim(spfname(is)),action='READ',status='OLD', & form='FORMATTED',iostat=iostat) if (iostat.ne.0) then - write(*,*) - write(*,'("Error(readspecies): error opening species file ",A)') & - trim(sppath)//trim(spfname(is)) - write(*,*) - stop + if (trim(sppath).eq.'') then + ! no sppath was set in elk.in, try system default + sppath='/usr/share/elk-lapw/species/' + open(50,file=trim(sppath)//trim(spfname(is)),action='READ', & + status='OLD', form='FORMATTED',iostat=iostat) + endif + if (iostat.ne.0) then + write(*,*) + write(*,'("Error(readspecies): error opening species file ",A)') & + trim(sppath)//trim(spfname(is)) + write(*,*) + stop + end if end if read(50,*) spsymb(is) read(50,*) spname(is) debian/patches/testsuite_quick.patch0000644000000000000000000000101712200111621015044 0ustar --- /dev/null +++ b/tests/tests_quick.sh @@ -0,0 +1,22 @@ +#! /bin/sh +# Test suite script for the Elk Code + +for i in test-001 test-002 test-003 test-005 test-007 test-009 test-010 test-011 test-013 test-014 +do + cd $i + echo + echo "Running test in directory $i..." + \rm -f *.OUT + ../../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 test.log + \rm -f *.OUT + fi + cd .. +done + debian/patches/makeflags.patch0000644000000000000000000000454112253403052013570 0ustar Author: Michael Banck Reviewed-By: Daniel Leidert Description: Set the compiler, compiler flags and linker flags. Get the flags from dpkg-buildpackage to support DEB_BUILD_OPTIONS and hardening as well. . Fix clean targets. . Enable MPI support. . Enable libxc support. --- /dev/null +++ b/make.inc @@ -0,0 +1,16 @@ +F90 = mpif90 +F90_OPTS := +F90_OPTS += `dpkg-buildflags --get FFLAGS` +F90_OPTS += `dpkg-buildflags --get CPPFLAGS` +F90_OPTS += -Wall -ffast-math -funroll-loops -fopenmp +F90_OPTS += `dpkg-buildflags --get LDFLAGS` +F77 = mpif77 +F77_OPTS := +F77_OPTS += `dpkg-buildflags --get FFLAGS` +F77_OPTS += `dpkg-buildflags --get CPPFLAGS` +F77_OPTS += -Wall -ffast-math -funroll-loops -fopenmp +F77_OPTS += `dpkg-buildflags --get LDFLAGS` +AR = ar +LIB_SYS = +LIB_LPK = -llapack -lblas +LIB_FFT = fftlib.a --- a/Makefile +++ b/Makefile @@ -12,6 +12,7 @@ cd src; $(MAKE) cleanall cd src/eos; $(MAKE) clean cd src/spacegroup; $(MAKE) clean + cd tests; rm -rf test-*/*.OUT test-*/RUNNING test-*/test.log rm -f *.o *.mod *~ fort.* ifc* *.gcno *.exe test: --- a/src/Makefile +++ b/src/Makefile @@ -19,16 +19,16 @@ # To use MPI parallelism change the variable F90 in elk/make.inc to the MPI # version of Fortran 90 (usually mpif90). Then comment out the following line # and run 'make clean' followed by 'make'. -SRC_mpi = mpi_stub.f90 +#SRC_mpi = mpi_stub.f90 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- -SRC_libxc = libxcifc_stub.f90 +#SRC_libxc = libxcifc_stub.f90 # To install libxc first download and compile the library, and then copy libxc.a # to this directory. Then uncomment the following lines and run 'make clean' # followed by 'make'. -#LIB_XC = libxc.a -#SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90 +LIB_XC = `pkg-config --cflags --libs libxc` +SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90 #------------------------------------------------------------------------------- # modules @@ -170,10 +170,10 @@ fft: cd fftlib; $(MAKE); cp fftlib.a .. -all: blas lapack fft elk +all: fft elk clean: - rm -f *.o *.mod *~ ifc* *.gcno gmon.out *.aux *.dvi *.log \ + rm -f *.o *.mod *~ *.a ifc* *.gcno gmon.out *.aux *.dvi *.log \ elk.pdf *.tex *.toc $(EXE) cleanall: debian/patches/series0000644000000000000000000000010312217451476012035 0ustar default_data_directory.patch makeflags.patch testsuite_quick.patch debian/changelog0000644000000000000000000000557412253402636011056 0ustar elkcode (2.2.10-1) unstable; urgency=low * New upstream release. * debian/control (Standards-Version): Bumped to 3.9.5. -- Debichem Team Sun, 15 Dec 2013 20:40:07 +0100 elkcode (2.2.5-1) unstable; urgency=low * New upstream release. -- Debichem Team Sun, 20 Oct 2013 22:23:47 +0200 elkcode (2.2.1-1) unstable; urgency=low * New upstream release. [ Daniel Leidert ] * debian/control (Build-Depends): Added libxc-dev, mpi-default-dev and pkg-config. * debian/copyright: Added copyright note about elk-bands. * debian/elk-bands.1: Added. * debian/elk-lapw.1: Ditto. * debian/elk-lapw.manpages: Ditto. * debian/patches/makefile_clean.patch: Merged into makeflags.patch. * debian/patches/skip_blas_lapack.patch: Ditto. * debian/patches/makeflags.patch: Extended. - Merged contents of debian/patches/makefile_clean.patch. - Merged contents of debian/patches/skip_blas_lapack.patch. - Enabled MPI support (use mpif90 and mpif77 instead of gfortran). - Enabled support for libxc. * debian/patches/series: Adjusted. [ Michael Banck ] * debian/control (Build-Depends): Added mpi-default-bin. * debian/elk-lpaw.examples: New file, install the upstream examples directory instead of the testsuite input files. * debian/rules (override_dh_installexamples): Removed. * debian/rules (override_dh_auto_test): Set OMPI_MCA_orte_rsh_agent environment variable to make test suite run in a chroot without warnings/errors from OpenMPI. -- Michael Banck Mon, 23 Sep 2013 17:25:45 +0200 elkcode (2.1.25-2) unstable; urgency=low [ Daniel Leidert ] * debian/rules: Disable parallel builds to fix FTBFS (closes: #720837). (override_dh_install): Rename binary to elk-lapw (closes: #720044). * debian/patches/makeflags.patch: Adjusted. - Use dpkg-buildflags to get the flags and enable hardening. -- Debichem Team Tue, 27 Aug 2013 22:50:04 +0200 elkcode (2.1.25-1) unstable; urgency=low [ Daniel Leidert ] * New upstream release. * debian/control (Standards-Version): Bumped to 3.9.4. (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (DM-Upload-Allowed): Dropped. (Standards-Version): Bumped to 3.9.4. * debian/copyright: Fixed format. * debian/elk-lapw.doc-base: Added. * debian/elk-lapw.docs: Removed release notes. * debian/elk-lapw.install: Added. * debian/rules: Enabled parallel build. Rename Perl script. Install release notes as upstream changelog. (override_dh_auto_install): Dropped and used elk-lapw.install instead. -- Debichem Team Sat, 17 Aug 2013 21:32:52 +0200 elkcode (1.4.22-1) unstable; urgency=low * Initial release (Closes: #706538). -- Michael Banck Thu, 11 Jul 2013 22:18:34 +0200 debian/elk-lapw.dirs0000644000000000000000000000004512143163241011561 0ustar /usr/bin /usr/share/elk-lapw/species debian/control0000644000000000000000000000266012253402623010574 0ustar Source: elkcode Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: debhelper (>= 8), gfortran, libblas-dev, liblapack-dev, libxc-dev, mpi-default-bin, mpi-default-dev, pkg-config Standards-Version: 3.9.5 Homepage: http://elk.sourceforge.net Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/elkcode/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/elkcode/ Package: elk-lapw Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} Suggests: gnuplot Description: All-Electron Density-Functional Electronic Structure Code Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very reliable high-precision results and works for every chemical element. Features include: . * FP-LAPW basis with local-orbitals * APW radial derivative matching to arbitrary orders at muffin-tin surface (super-LAPW, etc.) * Arbitrary number of local-orbitals allowed (all core states can be made valence for example) * Total energies resolved into components * LSDA and GGA functionals available * Isolated molecules or periodic systems * Core states treated with the radial Dirac equation . Elk is parallelized via OpenMP. debian/elk-lapw.10000644000000000000000000000201012217451476010766 0ustar .TH "ELK-LAPW" "1" "2013/09/22" "Elk FP-LAPW Code" "Elk Code Manual" .SH "NAME" elk-lapw \- all-electron full-potential linearised augmented-plane wave code .SH "SYNOPSIS" .B elk-lapw .SH "DESCRIPTION" .B elk-lapw is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code for determining the properties of crystalline solids with many advanced features. .SH "OPTIONS" The program has no options to use. .SH "FILES" All input files for the code are in lower case and end with the extension .IR .in . All output files are uppercase and have the extension .IR .OUT . The input file .I elk.in contains all parameters arranged in blocks. For more information on the file format refer to the official documentation. .SH "ENVIRONMENT" .B elk-lapw was compiled with OpenMP and MPI enabled. Thus you can use all environmental variables these libraries provide. .SH "AUTHORS" This manual page was written by \fBDaniel Leidert\fP <\&daniel\.leidert@wgdd\.de\&> for the Debian system (but may be used by others). debian/elk-bands.10000644000000000000000000000153312217451476011123 0ustar .TH "ELK-BANDS" "1" "2013/09/22" "Elk FP-LAPW Code" "Elk Code Manual" .SH "NAME" elk-bands \- plotting program for elk band structures .SH "SYNOPSIS" .BI "elk-bands [" min_energy "] [" max_energy "]" .SH "DESCRIPTION" .B elk-bands plots the bands from .BR elk-lapw (1), including labels that you have specified in your .I elk.in input file. .PP The program requires .BR gnuplot (1) and .BR awk (1). .SH "OPTIONS" The program has no options to use, but it accepts the signed minimal and maximal energy values as optional arguments. .SH "FILES" .TP .I elk.in Input file. .TP .I BAND.OUT Band file. .TP .I BANDLINES.OUT Bandlines file. .TP .IR elk-bands.gps ", " elk-bands.eps Gnuplot and EPS output files. .SH "AUTHORS" This manual page was written by \fBDaniel Leidert\fP <\&daniel\.leidert@wgdd\.de\&> for the Debian system (but may be used by others). debian/compat0000644000000000000000000000000212137605106010365 0ustar 8